property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
string
multiplicity
int32
software
string
method
string
energy
float64
atomic_forces
list
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
formation_energy
float64
adsorption_energy
float64
atomization_energy
float64
max_force_norm
float64
mean_force_norm
float64
energy_above_hull
float64
configuration_id
string
configuration_hash
string
structure_hash
string
cell
list
positions
list
pbc
list
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
elements
list
elements_ratios
list
atomic_numbers
list
nsites
int32
nelements
int32
nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
string
configuration_metadata_path
string
hash
string
configuration_metadata
string
property_metadata
string
PO_4245889694890368925514609
4245889694890368925514609396024513215707180071214792653752777493085984590961365664559490734929466678583488119326867102438389269131467377402054334804831372
2025-04-16T18:54:39
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-89.556503
[ [ 1.8495041131973267, -1.7447593212127686, 2.1038432121276855 ], [ -0.6131240725517273, -1.56605863571167, 1.522347331047058 ], [ 0.2075197845697403, 0.05867253988981247, -2.9879062175750732 ], [ 0.5730420351028442, -2.739424228668213, -2.079988718032837 ], [ -1.9456907510757446, -0.7179149985313416, -0.14344894886016846 ], [ -0.47470584511756897, 2.3613052368164062, 1.2102388143539429 ], [ 0.038055069744586945, 4.400502681732178, -1.0206202268600464 ], [ 0.3653710186481476, -0.05234977975487709, 1.3955957889556885 ] ]
[ [ 87.8646011352539, -0.31436800956726074, -0.08261699974536896 ], [ -0.31436800956726074, 81.24408721923828, 0.04410199820995331 ], [ -0.08261699974536896, 0.04410199820995331, 82.5621566772461 ] ]
true
null
null
null
null
null
4.51747
2.848343
null
CO_1148834124079878795750948
11488341240798787957509487281793951186824614918123412275804330455110075050334854793063088977429789174750310240047162761609943770101057321753245124517811260
8867362254378271507807181045250199867631072369187619975639523232449386589415330771115877464616534341219051595228095159784207856432828541631751570628726831
[ [ 3.608458995819092, 0, 0 ], [ 0, 5.154942035675049, 0 ], [ 0, 0, 5.154942035675049 ] ]
[ [ 1.6225260496139526, 2.5974979400634766, 1.8843070268630981 ], [ 1.71760094165802, 0.1032790020108223, 4.510522842407227 ], [ 1.6755199432373047, 5.140017986297607, 2.0226809978485107 ], [ 1.6501020193099976, 2.7118399143218994, 4.530770778656006 ], [ 3.5472919940948486, 1.243872046470642, 0.6293619871139526 ], [ 3.494981050491333, 1.2406189441680908, 3.176063060760498 ], [ 3.453386068344116, 3.7357449531555176, 0.6730859875679016 ], [ 3.4583580493927, 3.846890926361084, 3.192981004714966 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_1_875_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3322/MD_8097482567437995173613322.json
null
{"temperature": 875, "hash": "8097482567437995173613322480593986846119641198399223100370858205667099551730242266569335513481090980394666352700618761745872727018682966429311940400916459", "id": "MD_8097482567437995173613322"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4256257405959819532054950
425625740595981953205495025922937886695032081561973401151579944100817206163397216813756823469768747415846400686137138597476912138824542484636087269885551
2025-04-16T21:27:46
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-360.06485
[ [ 2.5189876556396484, -2.0128285884857178, -1.6775375604629517 ], [ 4.258002281188965, -3.73968768119812, -0.9838060140609741 ], [ 6.491072177886963, -0.6314329504966736, 1.122312307357788 ], [ 3.50486159324646, -0.5075178146362305, 1.594786286354065 ], [ -1.2998565435409546, 0.22880688309669495, 0.344870001077652 ], [ -1.8663122653961182, -1.0506842136383057, -0.08203668147325516 ], [ -2.28594970703125, 0.5054819583892822, 0.5514524579048157 ], [ -1.684885025024414, 0.3584933280944824, -0.35625120997428894 ], [ 4.273916721343994, -1.840327262878418, -0.8594528436660767 ], [ 5.067266464233398, -1.0788915157318115, -1.7412569522857666 ], [ 5.12286901473999, 4.282815933227539, 0.6803260445594788 ], [ 3.094738483428955, 3.0748443603515625, 1.6396715641021729 ], [ -0.5506401658058167, -1.514780879020691, 0.1464407742023468 ], [ -1.4545180797576904, -1.103386640548706, 0.07313624769449234 ], [ -2.377082586288452, 0.27923139929771423, -1.0910850763320923 ], [ -2.02142596244812, 0.8132480978965759, -0.08836813271045685 ], [ 1.4636482000350952, -0.225142702460289, -1.06948983669281 ], [ 1.0436593294143677, 0.1916852742433548, 0.4734095335006714 ], [ 2.2213962078094482, 1.1941295862197876, 0.0229164008051157 ], [ 1.4198005199432373, 0.932696521282196, -0.46611449122428894 ], [ -3.4122650623321533, -2.476278305053711, -0.6291331052780151 ], [ -2.767444372177124, -2.8516604900360107, 4.230747222900391 ], [ -5.818965435028076, -0.7870956063270569, 0.10579276084899902 ], [ -4.439821243286133, -0.3623405694961548, -3.0540547370910645 ], [ 1.8971049785614014, -1.2497048377990723, -0.478194922208786 ], [ 2.0219202041625977, 0.7956719398498535, 1.0977681875228882 ], [ 0.9513882398605347, -0.5153119564056396, -0.16050545871257782 ], [ 1.5903600454330444, 0.32479098439216614, -0.2764594256877899 ], [ -5.098615646362305, -0.954179048538208, 0.8365523815155029 ], [ -4.608975410461426, 2.5428853034973145, 0.2794899642467499 ], [ -3.928743600845337, 4.405899524688721, -1.3907554149627686 ], [ -3.3254172801971436, 2.9713046550750732, 1.2050347328186035 ] ]
[ [ 72.87043762207031, -3.840167999267578, -0.08936599642038345 ], [ -3.840167999267578, 57.04785919189453, -0.6516469717025757 ], [ -0.08936599642038345, -0.6516469717025757, 84.61689758300781 ] ]
true
null
null
null
null
null
6.711866
3.584552
null
CO_2651313189366043456887492
2651313189366043456887492977093298495537320447099247622620673845696246988673603068302576569612193353196034479061238525094529968559927873002232489684166349
4585137708901989947189331810127416796648728863888772458347436231205080014135380180142678863438297405286094847639075786070176553295180247227330065419743002
[ [ 7.143413066864014, 0, 0 ], [ 0, 10.204874992370605, 0 ], [ 0, 0, 7.8499040603637695 ] ]
[ [ 0.19699400663375854, 0.010565999895334244, 0.13377100229263306 ], [ 0.11687599867582321, 10.184932708740234, 3.980997085571289 ], [ 0.15997999906539917, 4.008592128753662, 7.831998825073242 ], [ 0.1036200001835823, 3.938775062561035, 3.9513330459594727 ], [ 3.8846991062164307, 0.08018799871206284, 7.822886943817139 ], [ 4.044915199279785, 0.056977998465299606, 3.962757110595703 ], [ 3.9592599868774414, 4.082418918609619, 0.05925200134515762 ], [ 3.987039089202881, 3.977231979370117, 3.993196964263916 ], [ 0.15667299926280975, 2.088965892791748, 2.0284440517425537 ], [ 0.12951600551605225, 2.0302209854125977, 5.98455286026001 ], [ 7.125259876251221, 5.944990158081055, 2.0123178958892822 ], [ 0.15179699659347534, 5.891058921813965, 5.766222953796387 ], [ 3.8644089698791504, 2.1350340843200684, 1.977944016456604 ], [ 3.9184770584106445, 2.066662073135376, 5.996322154998779 ], [ 4.07401704788208, 5.952363967895508, 2.150623083114624 ], [ 4.003833770751953, 5.895933151245117, 5.940948963165283 ], [ 2.0616490840911865, 0.031202999874949455, 2.1508970260620117 ], [ 2.151418924331665, 0.017424000427126884, 5.789360046386719 ], [ 1.981071949005127, 4.0114850997924805, 2.0241589546203613 ], [ 2.0783638954162598, 3.969892978668213, 5.987566947937012 ], [ 5.965479850769043, 10.1837158203125, 2.0003418922424316 ], [ 5.910902976989746, 10.184852600097656, 5.777398109436035 ], [ 5.859242916107178, 3.9751219749450684, 1.9421050548553467 ], [ 5.7875590324401855, 3.96652889251709, 6.062158107757568 ], [ 2.0520548820495605, 2.086632013320923, 0.10467000305652618 ], [ 2.024168014526367, 1.8563270568847656, 3.8931870460510254 ], [ 2.063826084136963, 6.012787818908691, 0.10858000069856644 ], [ 2.0215001106262207, 5.838377952575684, 3.9744350910186768 ], [ 5.866745948791504, 1.9561129808425903, 0.04274599999189377 ], [ 5.836945056915283, 1.8671940565109253, 3.9628190994262695 ], [ 6.017672061920166, 5.962107181549072, 0.011768000200390816 ], [ 5.83837890625, 5.9464521408081055, 3.94873309135437 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_2_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4256383245591837724522944
4256383245591837724522944815784582747840566102913748661880622142042310929792579062086341741205152681560980848617117225687313504684999843675653198970586844
2025-04-16T20:19:02
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-91.658218
[ [ 1.3773064613342285, -0.6935262680053711, -0.9195065498352051 ], [ -0.04316598176956177, -3.1603126525878906, 0.814746081829071 ], [ 0.026948310434818268, 0.9417381286621094, 0.1010354533791542 ], [ -6.142660617828369, 1.2466624975204468, -2.0024683475494385 ], [ -0.39338210225105286, 0.3262847065925598, 1.094152808189392 ], [ 3.798618793487549, 3.8911428451538086, -1.5393754243850708 ], [ 0.17195217311382294, -0.4396481513977051, 3.5095436573028564 ], [ 1.2043174505233765, -2.112334728240967, -1.05808424949646 ] ]
[ [ -8.976542472839355, -2.820305109024048, 7.1924309730529785 ], [ -2.820305109024048, -3.8330960273742676, -6.5060930252075195 ], [ 7.1924309730529785, -6.5060930252075195, -1.5521719455718994 ] ]
true
null
null
null
null
null
6.579994
3.204871
null
CO_1282126043443958733263960
12821260434439587332639603892709006771732618187914048512527861569466076852926284892796219276926053639096034778669685787256714333698134402625304272762589328
4479441461057251775493543886699641211531870883416326379603280396314875772000509547367115085055446150272364636569133356025917431116314970307404951638709314
[ [ 5.154942035675049, 0, 0 ], [ 0, 5.154942035675049, 0 ], [ -1.546483039855957, 0, 5.154942035675049 ] ]
[ [ 0.3679850101470947, 2.7928340435028076, 3.4939889907836914 ], [ 2.5456700325012207, 1.7320549488067627, 4.655155181884766 ], [ 1.1330100297927856, 2.4209001064300537, 0.8116610050201416 ], [ 2.047991991043091, 0.16899999976158142, 1.8765840530395508 ], [ 4.271691799163818, 4.119221210479736, 0.2894909977912903 ], [ 4.148526191711426, 0.7309139966964722, 2.3018929958343506 ], [ 0.07411699742078781, 0.04548199847340584, 4.24640417098999 ], [ 2.9378058910369873, 3.454425096511841, 2.9445910453796387 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_11_3500_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4257053948432637416816204
4257053948432637416816204782244695622578878292677540706869622631735783314367372601915804809187210848162662589905449990656981101292292842256037573837788347
2025-04-16T21:38:17
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-369.564026
[ [ 0.7505900263786316, 0.38960281014442444, -0.19753606617450714 ], [ 0.45169979333877563, -0.15893562138080597, -0.5848430395126343 ], [ -2.1552371978759766, -3.8263957500457764, -4.890384674072266 ], [ -1.7439868450164795, 1.8714064359664917, -2.383204221725464 ], [ -1.6954872608184814, -0.27543550729751587, -0.9156184792518616 ], [ -1.9460750818252563, -2.362436532974243, 2.3571107387542725 ], [ -2.358854293823242, 0.2792659103870392, -1.5462744235992432 ], [ 1.364944577217102, -0.7349556684494019, -1.8111311197280884 ], [ 0.0499531514942646, 3.0107955932617188, 5.941965103149414 ], [ -0.27425625920295715, 1.5252411365509033, 1.8405799865722656 ], [ 1.2910245656967163, -0.40397483110427856, 1.6297931671142578 ], [ 0.2786213457584381, 1.8161208629608154, 0.18213993310928345 ], [ -0.6300420761108398, 3.0658442974090576, 3.312861919403076 ], [ -1.06271231174469, 1.5747085809707642, -0.9027853608131409 ], [ -1.1605141162872314, -2.0563862323760986, 0.5566378235816956 ], [ 4.5030741691589355, -2.821641683578491, -3.333193778991699 ], [ -2.338885545730591, 0.8237010836601257, 3.468583822250366 ], [ -2.1577582359313965, -0.29095664620399475, -1.2250571250915527 ], [ -1.338786244392395, -0.422632098197937, -0.21370165050029755 ], [ 0.4617675840854645, 6.225086212158203, 1.6659678220748901 ], [ 3.3074445724487305, 1.6937739849090576, 1.401025652885437 ], [ 2.0686771869659424, -3.4649386405944824, -1.1737337112426758 ], [ 0.9478310942649841, 2.4751169681549072, -0.8069371581077576 ], [ -2.180979013442993, -0.46478137373924255, 0.44962722063064575 ], [ 2.9278621673583984, -2.3173158168792725, 0.9665817022323608 ], [ 2.7184998989105225, 1.2132753133773804, -3.0858829021453857 ], [ -0.38215765357017517, 1.1770446300506592, 0.10755565762519836 ], [ 0.1960139125585556, -0.5679494738578796, 1.8690357208251953 ], [ -1.391182541847229, -4.949148178100586, 0.6027491092681885 ], [ -0.6756274700164795, -0.5086444616317749, -0.3006966710090637 ], [ -0.5214709639549255, 0.14393183588981628, -0.22252880036830902 ], [ 2.6961984634399414, -1.65822434425354, -2.758538246154785 ] ]
[ [ 106.7599105834961, 1.2059600353240967, -6.332066059112549 ], [ 1.2059600353240967, 94.50594329833984, 8.026069641113281 ], [ -6.332066059112549, 8.026069641113281, 105.74555206298828 ] ]
true
null
null
null
null
null
6.661406
3.161962
null
CO_1160603021678532029152070
11606030216785320291520704568982416438571754215887195658346574961596144005564869489082256186659574430163543197940391614211668767521434464079833935074611408
9866160450704179662500347532969945926596455568489383683930360609271827721152995626963337635261197177238955661924454841615814972418123069195862267273836718
[ [ 7.826389789581299, 0, 0 ], [ 0, 7.826389789581299, 0 ], [ -2.347917079925537, 0, 7.826389789581299 ] ]
[ [ 2.3514890670776367, 0.19101500511169434, 1.7953380346298218 ], [ 4.201653957366943, 1.76118004322052, 4.110485076904297 ], [ 2.007896900177002, 5.998985767364502, 2.866023063659668 ], [ 2.9439361095428467, 4.182706832885742, 5.314700126647949 ], [ 6.456508159637451, 2.9183828830718994, 3.2948598861694336 ], [ 0.9446470141410828, 0.4654429852962494, 6.952721118927002 ], [ 5.706161975860596, 4.514464855194092, 1.5034899711608887 ], [ 5.737195014953613, 6.9513349533081055, 5.344103813171387 ], [ -0.7544410228729248, 5.958291053771973, 7.032555103302002 ], [ 0.5129430294036865, 1.8103619813919067, 1.9049979448318481 ], [ -0.5365970134735107, 2.7287280559539795, 7.4685797691345215 ], [ 1.1652369499206543, 3.591176986694336, 3.4144489765167236 ], [ 4.218709945678711, 1.7449289560317993, 1.3663769960403442 ], [ 6.0574421882629395, 0.11820700019598007, 3.107569932937622 ], [ 5.171004772186279, 3.3001630306243896, 5.945343017578125 ], [ 4.487077236175537, 4.9699578285217285, 3.757875919342041 ], [ 2.002506971359253, 2.6690239906311035, 6.669501781463623 ], [ -0.5715669989585876, 1.431169033050537, 5.184384822845459 ], [ 1.720579981803894, 5.395028114318848, 7.228222846984863 ], [ 3.3817219734191895, 6.784463882446289, 4.484610080718994 ], [ 6.288626194000244, 2.180001974105835, 0.3665289878845215 ], [ 1.7504700422286987, 1.5433720350265503, 4.495450019836426 ], [ 4.217496871948242, 5.538969993591309, 7.17796516418457 ], [ 0.9026859998703003, 6.807334899902344, 4.966842174530029 ], [ 4.708808898925781, 7.282022953033447, 0.8883969783782959 ], [ -1.9615730047225952, 0.6140159964561462, 7.394321918487549 ], [ 3.158813953399658, 4.001359939575195, 1.449252963066101 ], [ 0.4058769941329956, 4.429131031036377, 0.8271629810333252 ], [ -0.07435200363397598, 7.267905235290527, 1.4900000095367432 ], [ 3.582515001296997, 0.40988001227378845, 6.486033916473389 ], [ -0.603223979473114, 5.5084099769592285, 3.2694029808044434 ], [ -0.5337089896202087, 4.3284149169921875, 5.491090774536133 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter1_3_mp-8642_elastic_B222_dist03_11_3500_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0672/MD_2333412701806194962250672.json
null
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4259353725672595209560096
4259353725672595209560096598684235293868725544405661526155137011171088026638847418629149511390915289063248081415341908399347827377103519148372362483559103
2025-04-16T16:32:50
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-293.560822
[ [ 3.0092902183532715, -1.2767717838287354, -0.5427939891815186 ], [ -3.229332208633423, 2.376910448074341, -2.0267913341522217 ], [ 1.1293879747390747, -3.013888359069824, 1.3363232612609863 ], [ -2.487941265106201, -0.7053470015525818, -0.013563890010118484 ], [ -0.7323669791221619, -0.09928175806999207, 1.513823390007019 ], [ 0.24913179874420166, -0.710395336151123, -0.280993789434433 ], [ -1.1228978633880615, 0.31264373660087585, -0.8642926812171936 ], [ -0.11604498326778412, 2.347604274749756, 2.6168289184570312 ], [ 1.8135586977005005, -1.791397213935852, -2.260408639907837 ], [ 2.928112030029297, 3.4698522090911865, 2.1652071475982666 ], [ 0.9227347373962402, -0.8008257150650024, -3.371554374694824 ], [ -1.7426701784133911, -0.46951302886009216, 4.916170597076416 ], [ -1.7906442880630493, 1.7884747982025146, -1.0128881931304932 ], [ -0.24686838686466217, -3.622922897338867, -1.764804482460022 ], [ -0.0771106407046318, 2.001347541809082, 0.5768111944198608 ], [ 3.07000994682312, -3.5327720642089844, -2.8814871311187744 ], [ -1.3065717220306396, -3.1313822269439697, 3.351656436920166 ], [ -1.7614943981170654, -0.25538694858551025, 0.3180171549320221 ], [ 0.017567479982972145, 0.8099417686462402, 1.3378716707229614 ], [ -2.3605611324310303, 5.121955871582031, -2.7503015995025635 ], [ 0.6962052583694458, 1.545296549797058, -2.4994938373565674 ], [ 1.349643588066101, -0.24715937674045563, -0.31309381127357483 ], [ 1.4418244361877441, 0.08324076235294342, 2.5230700969696045 ], [ -3.8425538539886475, -3.959225654602051, 1.671228289604187 ], [ 3.0210886001586914, 0.2316799908876419, 0.12435337901115417 ], [ 0.3965456187725067, -1.0445165634155273, 1.2110536098480225 ], [ 2.075437307357788, 0.5374663472175598, -2.9073314666748047 ], [ -0.7041584253311157, 1.107944369316101, 2.813607931137085 ], [ -1.3156399726867676, 2.1897993087768555, -1.7932047843933105 ], [ -0.49521148204803467, 0.5856894254684448, -2.260413646697998 ], [ -1.5260534286499023, 1.5446699857711792, 1.331464171409607 ], [ 2.7375547885894775, -1.3938676118850708, -0.264116495847702 ] ]
[ [ 635.7769165039062, -1.8487980365753174, 25.132253646850586 ], [ -1.8487980365753174, 572.3153686523438, -1.675434947013855 ], [ 25.132253646850586, -1.675434947013855, 625.2395629882812 ] ]
true
null
null
null
null
null
6.274619
3.218426
null
CO_1848572515582238299906908
1848572515582238299906908821367672092129334208370400656094827062149861310841125510224920909652491840873699501918242112367652086843017717557245696175084492
2296039255544468945899191488670765034924354186288308609092257017593965360362345147897793965457496642110012242633259993645047317953532924511247236331124387
[ [ 5.47847318649292, 0, 0 ], [ 0, 7.826389789581299, 0 ], [ 0, 0, 7.826389789581299 ] ]
[ [ 0.7137719988822937, 1.9889299869537354, 2.1637120246887207 ], [ 1.176069974899292, 1.8903900384902954, 6.371516227722168 ], [ 0.9789649844169617, 5.942643165588379, 1.681447982788086 ], [ 0.7215890288352966, 5.871827125549316, 5.409052848815918 ], [ 3.8611459732055664, 1.9700920581817627, 2.390317916870117 ], [ 3.560965061187744, 1.9659429788589478, 6.047874927520752 ], [ 3.3754470348358154, 5.84956693649292, 1.5405240058898926 ], [ 3.7391929626464844, 5.823080062866211, 5.595911026000977 ], [ 0.9612990021705627, 0.10283499956130981, 0.21253499388694763 ], [ 0.7383249998092651, 7.714892864227295, 3.8134078979492188 ], [ 0.9528579711914062, 3.821913957595825, 0.17644399404525757 ], [ 0.7546499967575073, 4.05757999420166, 3.638849973678589 ], [ 3.5005009174346924, 7.664025783538818, 7.769967079162598 ], [ 3.7500619888305664, 0.21630200743675232, 4.108903884887695 ], [ 3.4791109561920166, 3.960969924926758, 7.653453826904297 ], [ 3.7219879627227783, 3.896620035171509, 4.067490100860596 ], [ 2.5094759464263916, 1.9898300170898438, 0.411871999502182 ], [ 2.185451030731201, 1.99208402633667, 4.0654778480529785 ], [ 2.025784969329834, 5.830778121948242, 7.327238082885742 ], [ 2.402111053466797, 5.792385101318359, 3.743774890899658 ], [ 4.876022815704346, 1.884605050086975, 0.21762299537658691 ], [ 5.259437084197998, 2.004657030105591, 4.405749797821045 ], [ 5.032492160797119, 5.83013391494751, 7.570887088775635 ], [ 4.849762916564941, 5.96404504776001, 3.427359104156494 ], [ 2.2838339805603027, 0.11234000325202942, 2.141972064971924 ], [ 2.1712470054626465, 7.749250888824463, 5.743436813354492 ], [ 2.3371639251708984, 3.791701078414917, 2.106628894805908 ], [ 2.0926599502563477, 3.923190116882324, 5.663698196411133 ], [ 4.8458027839660645, 7.716289043426514, 1.896124005317688 ], [ 5.1079421043396, 0.04884500056505203, 6.091007232666016 ], [ 4.857794761657715, 4.0077362060546875, 1.7751100063323975 ], [ 5.093745231628418, 3.846790075302124, 5.992875099182129 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter2_3_mp-8642_elastic_B222_dist03_1_875_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4269566224202716761609411
4269566224202716761609411354462624223330189780289131087757419250067574073833543958786312577020038381495879557940352025279686239140523733861909373644827621
2025-04-16T21:30:02
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-181.896301
[ [ -0.6258819103240967, -0.12518641352653503, -0.25927287340164185 ], [ -0.9084100723266602, 0.6415386199951172, -1.9079047441482544 ], [ -0.3544367849826813, -1.2316877841949463, 0.3061796724796295 ], [ 1.4478415250778198, -0.6355515122413635, -0.549816906452179 ], [ 1.2384402751922607, -0.7035818099975586, 2.234882354736328 ], [ -1.622818946838379, 0.8221897482872009, 1.1192317008972168 ], [ 0.03115502931177616, -0.09822399914264679, 0.3404219448566437 ], [ -0.23238064348697662, 0.9035410284996033, -0.5202452540397644 ], [ -0.21144135296344757, -0.6382457613945007, -0.12104008346796036 ], [ -0.06127117946743965, 0.4347499907016754, -0.9996438026428223 ], [ 2.2059037685394287, -0.9000609517097473, -1.309783935546875 ], [ -3.4530887603759766, -0.9892972707748413, 1.3411328792572021 ], [ -1.1537319421768188, -0.17316387593746185, 2.566967487335205 ], [ 2.6331443786621094, 2.0927011966705322, -0.9448642730712891 ], [ 0.7220054864883423, -0.18325747549533844, 0.2325143963098526 ], [ 0.3450561761856079, 0.7836774587631226, -1.5290995836257935 ] ]
[ [ 1.0243829488754272, -2.5079119205474854, 7.447141170501709 ], [ -2.5079119205474854, -26.050098419189453, -11.079325675964355 ], [ 7.447141170501709, -11.079325675964355, -13.111115455627441 ] ]
true
null
null
null
null
null
3.83421
1.829575
null
CO_1567058498475203245922806
1567058498475203245922806728624283096285136447254570006135218794078796342452780700591354339249405616637627821634341858826165395212620738010274106258778636
12116653593510213669061123180442733465099574796303821740944368970758131883095988631960698960539915201575582676758314727941538890716974574584945991915626916
[ [ 2.5307559967041016, -6.261995792388916, 0 ], [ 2.5307559967041016, 6.261995792388916, 0 ], [ 0, 0, 8.994272232055664 ] ]
[ [ 1.5054659843444824, -1.069061040878296, 3.5727829933166504 ], [ 1.4836490154266357, -0.7178829908370972, 8.011313438415527 ], [ 3.3787150382995605, 2.427154064178467, 3.0336830615997314 ], [ 2.3806939125061035, 1.8192260265350342, 8.196744918823242 ], [ 3.1633989810943604, -3.0334200859069824, 3.005218982696533 ], [ 2.7258949279785156, -3.563446044921875, 7.79420804977417 ], [ 4.2346720695495605, -0.33321499824523926, 3.2218809127807617 ], [ 4.179830074310303, -0.7915430068969727, 8.184178352355957 ], [ 1.6816380023956299, 0.9283750057220459, 1.7756589651107788 ], [ 1.4114700555801392, 0.9072930216789246, 5.9711079597473145 ], [ 2.2959089279174805, 3.749052047729492, 1.1887439489364624 ], [ 3.5553810596466064, 2.828510046005249, 5.381755828857422 ], [ 2.526108980178833, -1.714324951171875, 0.8905060291290283 ], [ 2.7642569541931152, -2.0343809127807617, 5.839601993560791 ], [ 4.303526878356934, 1.1942609548568726, 0.8629429936408997 ], [ 3.9234540462493896, 0.3146139979362488, 5.826598167419434 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_0_mp-8_elastic_B222_dist03_2_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4280321009849559326560133
4280321009849559326560133913808593161283344021627030122270724321772555023352574567104122163326652357834708303354953459229550747368078430217427332680537405
2025-04-16T17:06:23
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-373.086945
[ [ 4.543211460113525, 0.7765703797340393, -4.298523426055908 ], [ -0.39138978719711304, -0.08162619173526764, -1.176461935043335 ], [ 0.7195019125938416, 2.3659400939941406, 1.7956678867340088 ], [ 2.6112539768218994, -2.461808443069458, 4.371016502380371 ], [ 0.10168208926916122, -2.365817070007324, -1.2166694402694702 ], [ 0.37971851229667664, -0.9106587767601013, 1.7962596416473389 ], [ 1.6179860830307007, 1.5983595848083496, 3.3917787075042725 ], [ 1.5203944444656372, -3.4297232627868652, -2.6563403606414795 ], [ 1.2179903984069824, -0.1358918845653534, 0.18649490177631378 ], [ 0.3737280070781708, 0.38439714908599854, 0.10769172012805939 ], [ 2.4199979305267334, -1.7876029014587402, 0.8027817010879517 ], [ -1.0498939752578735, -0.3827929198741913, -2.0280981063842773 ], [ 1.8307477235794067, 2.731163263320923, -1.9344496726989746 ], [ -2.674197196960449, 0.8554422855377197, -1.325444221496582 ], [ -2.04538893699646, 0.89825439453125, -1.444136381149292 ], [ -0.26279762387275696, -0.11373627185821533, -0.5457397699356079 ], [ -4.167504787445068, 0.9784121513366699, -1.8368529081344604 ], [ 0.6539515256881714, 0.7322824597358704, -0.31809452176094055 ], [ -1.0231209993362427, 0.1843762844800949, -0.7420021891593933 ], [ 1.9033787250518799, 0.07107249647378922, -0.2566933333873749 ], [ -3.9455301761627197, 0.5645948648452759, 4.839720249176025 ], [ -0.4379579424858093, 0.140668585896492, -0.0002251800033263862 ], [ 0.886023223400116, -3.1810288429260254, -0.9587209224700928 ], [ -2.482917070388794, 1.2288579940795898, 0.972912609577179 ], [ -1.7639094591140747, -1.4832576513290405, 0.3794885277748108 ], [ -1.6286276578903198, -0.9369016289710999, 1.928807258605957 ], [ 1.0214433670043945, -1.1145308017730713, -0.6614997982978821 ], [ 1.2755178213119507, 0.8563904762268066, -0.2637137174606323 ], [ -2.054680347442627, 2.956857204437256, -0.3706827461719513 ], [ 0.44735124707221985, 1.1406645774841309, 1.9035661220550537 ], [ 0.4041159451007843, -0.07924331724643707, -0.44161731004714966 ] ]
[ [ 19.853017807006836, -0.47300899028778076, -2.874691963195801 ], [ -0.47300899028778076, 16.140405654907227, -1.6209700107574463 ], [ -2.874691963195801, -1.6209700107574463, 16.662986755371094 ] ]
true
null
null
null
null
null
6.302471
2.702562
null
CO_1001517609457935374660479
10015176094579353746604797444112893790660941225571812494419912809252640092241483036285719943583790924853924949042766440048516393240568063733802988239609208
4421616795362245051312320875014077246346426895250035782328889374730079849681623457905417284881145673089106542701977802459218530558087357638769258728122304
[ [ 7.8499040603637695, 0, 0 ], [ 0, 7.8499040603637695, 0 ], [ 0, 0, 7.8499040603637695 ] ]
[ [ 7.839417934417725, 0.03311700001358986, 4.308252811431885 ], [ 0.1556520015001297, 4.004167079925537, 0.21330900490283966 ], [ 0.009109999984502792, 3.8858110904693604, 3.988215923309326 ], [ 3.9456288814544678, 0.16459299623966217, 7.711244106292725 ], [ 3.9596869945526123, 0.2761960029602051, 4.111328125 ], [ 3.91725492477417, 4.088841915130615, 7.841516971588135 ], [ 3.932248115539551, 3.9594690799713135, 3.7052810192108154 ], [ 0.021592000499367714, 2.2341558933258057, 2.2228400707244873 ], [ 0.007511999923735857, 2.1172850131988525, 6.068120956420898 ], [ 0.12701700627803802, 6.04399299621582, 2.014910936355591 ], [ 7.842511177062988, 6.02672004699707, 6.06100606918335 ], [ 4.1304521560668945, 2.0393381118774414, 2.159719944000244 ], [ 3.926767110824585, 1.9734100103378296, 6.106510162353516 ], [ 4.270420074462891, 5.980312824249268, 2.1746320724487305 ], [ 4.152554035186768, 5.895325183868408, 5.9468560218811035 ], [ 2.0716469287872314, 0.04173700138926506, 2.0857620239257812 ], [ 2.2419679164886475, 7.826247215270996, 6.001205921173096 ], [ 1.9518229961395264, 4.005402088165283, 2.0587759017944336 ], [ 2.122960090637207, 4.020021915435791, 5.976443767547607 ], [ 5.861661911010742, 0.07336299866437912, 2.0612409114837646 ], [ 6.07844877243042, 0.02464599907398224, 5.767770767211914 ], [ 6.01701021194458, 3.9906630516052246, 1.9687199592590332 ], [ 5.9634552001953125, 4.197212219238281, 6.085130214691162 ], [ 2.213459014892578, 1.9771239757537842, 0.10188800096511841 ], [ 2.148000955581665, 2.2119300365448, 4.0131330490112305 ], [ 2.174906015396118, 6.074394226074219, 7.822391033172607 ], [ 1.9482539892196655, 6.0548858642578125, 4.071767807006836 ], [ 5.921779155731201, 1.9371229410171509, 0.12512299418449402 ], [ 6.122447967529297, 1.8790069818496704, 4.056278228759766 ], [ 5.948850154876709, 5.945488929748535, 0.007837999612092972 ], [ 5.9919657707214355, 5.889060020446777, 4.0497331619262695 ] ]
[ true, true, true ]
Re31
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
31
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_3_mp-8642_vacancies_Vac_0_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4280470606409873823468758
4280470606409873823468758583377155753226751705532083773601698415854433196979765323867586900498247888346581544281523786264438731258613024378831879178857813
2025-04-16T19:57:47
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-200.404877
[ [ 0.5824228525161743, 0.5338024497032166, 2.3559751510620117 ], [ 0.576298177242279, -1.9424172639846802, -0.6227346062660217 ], [ 0.08883699774742126, -0.7506678700447083, 0.23022426664829254 ], [ -0.36695680022239685, 0.25814512372016907, -0.532909631729126 ], [ -1.3528755903244019, 1.4216854572296143, 0.10097969323396683 ], [ -0.2107122242450714, 1.8265703916549683, -0.6606521606445312 ], [ 0.9584823846817017, -0.5280781984329224, 1.2718420028686523 ], [ 0.2661153972148895, -0.3065914809703827, -0.6429435610771179 ], [ 0.04696451127529144, 0.11658737063407898, 1.6344374418258667 ], [ 1.3096266984939575, 1.390526533126831, -1.7208623886108398 ], [ 1.1491750478744507, 0.03404846042394638, 0.4530175030231476 ], [ -1.876746416091919, -1.0377875566482544, 1.1103322505950928 ], [ 0.9898468255996704, 0.6506797075271606, -0.5654441118240356 ], [ 0.5542259812355042, -0.40714219212532043, -1.432201623916626 ], [ -0.5225468277931213, -0.15708914399147034, -1.1469918489456177 ], [ -0.4224221110343933, -1.896436095237732, -1.4745519161224365 ], [ -1.7698057889938354, 0.7941354513168335, 1.6424601078033447 ] ]
[ [ -8.864828109741211, -4.71916389465332, -0.5565710067749023 ], [ -4.71916389465332, -1.6687419414520264, 2.194719076156616 ], [ -0.5565710067749023, 2.194719076156616, 12.782801628112793 ] ]
true
null
null
null
null
null
2.571002
1.733046
null
CO_3181719513604035607244947
3181719513604035607244947219878962696772585388232214665487831987776432856393378674481151351533576879122973878290557288764246907128207376479465643594943811
1949587611753108216652633434955282803293170898353608417005008290725376222438216784429674532612430783545536780810817371189392357185159104751486273969452637
[ [ 5.802464962005615, 0, 0 ], [ -2.9012320041656494, 5.025082111358643, 0 ], [ 0, 0, 9.392478942871094 ] ]
[ [ 3.2274351119995117, 0.13357900083065033, 0.6866130232810974 ], [ 3.025650978088379, 1.9629369974136353, 2.916624069213867 ], [ 1.5789769887924194, 2.5433928966522217, 0.588690996170044 ], [ -0.010165000334382057, 1.654515027999878, 2.475811004638672 ], [ 0.630062997341156, 1.534548044204712, 7.6314239501953125 ], [ 1.5561679601669312, 3.940298080444336, 2.7969729900360107 ], [ -1.345937967300415, 2.646393060684204, 0.19854100048542023 ], [ -1.3178149461746216, 4.157864093780518, 2.51959490776062 ], [ 0.06985600292682648, 4.971370220184326, 4.637670993804932 ], [ 2.9918389320373535, 1.4833639860153198, 7.903173923492432 ], [ 0.3483229875564575, 0.13850000500679016, 4.434788227081299 ], [ 4.75222110748291, 0.597836971282959, 6.257710933685303 ], [ 1.87807297706604, 2.777959108352661, 5.479124069213867 ], [ 0.7044150233268738, 4.014692783355713, 7.947007179260254 ], [ -1.1554449796676636, 2.7507588863372803, 4.971742153167725 ], [ -1.7254999876022339, 4.109129905700684, 7.34968900680542 ], [ -2.5069379806518555, 4.951501846313477, 0.28824400901794434 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_interstitials_HCP2_interOh_875_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4285040446997319919088280
4285040446997319919088280420073826002960341228464725361572874270692482228327185881010463323363414922974381727429886641930829841926407663644877465137029112
2025-04-16T17:38:30
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-380.318054
[ [ -0.4288572072982788, 3.1619420051574707, 0.5356352925300598 ], [ -0.4108971953392029, 0.7020714282989502, -1.1047531366348267 ], [ 1.7310866117477417, -0.3537043631076813, 1.0526983737945557 ], [ 0.2656293511390686, -0.18192197382450104, 0.4457398056983948 ], [ 0.4984933137893677, -0.38200896978378296, 1.4734373092651367 ], [ -0.6656299233436584, 0.10304146260023117, 0.505803108215332 ], [ -0.4503181576728821, -0.20102573931217194, -0.4949004054069519 ], [ 0.6042916178703308, 2.18654727935791, -0.08865649253129959 ], [ -0.20020970702171326, 0.0008641399908810854, -0.7278181314468384 ], [ 1.176110863685608, 0.7990235686302185, -0.09052672237157822 ], [ -0.006181430071592331, -0.9830602407455444, -0.02115613967180252 ], [ 0.4065829813480377, -1.5959745645523071, 0.26272621750831604 ], [ -0.20565740764141083, 0.722737193107605, -0.1623547226190567 ], [ -1.945748209953308, 0.780160665512085, 0.4067818224430084 ], [ 1.1009979248046875, 0.1398259848356247, 0.7491598725318909 ], [ 1.9305189847946167, -2.953843116760254, 0.654665470123291 ], [ -0.2184937447309494, 0.5494967103004456, 1.6613339185714722 ], [ 0.1438751369714737, 0.006488849874585867, -0.30968257784843445 ], [ -1.3105292320251465, 1.6851600408554077, 0.7157631516456604 ], [ -1.5283217430114746, -1.3903048038482666, -0.5653422474861145 ], [ 1.7352477312088013, -1.3678561449050903, -0.9566578269004822 ], [ 1.4273966550827026, -0.7215209603309631, -2.632356882095337 ], [ -0.5360236763954163, -0.05406773090362549, -0.11008770018815994 ], [ -1.703257441520691, -0.48232680559158325, 0.2239437699317932 ], [ 1.4770036935806274, -0.579277515411377, 0.30357399582862854 ], [ 1.2125550508499146, -0.6469632387161255, 1.0811764001846313 ], [ -1.7928096055984497, -0.5153434872627258, -1.228054165840149 ], [ -0.6577845215797424, -1.4249602556228638, -0.7988952398300171 ], [ -2.515026569366455, 1.6529045104980469, -0.05396008864045143 ], [ 0.6694557070732117, 0.7345021367073059, -1.321060299873352 ], [ -0.03571423888206482, 0.5692066550254822, 0.38620492815971375 ], [ 0.23230130970478058, 0.04041238874197006, 0.2076745480298996 ] ]
[ [ 42.430511474609375, -5.863770008087158, 7.574189186096191 ], [ -5.863770008087158, 129.17706298828125, 55.615928649902344 ], [ 7.574189186096191, 55.615928649902344, 1.843040943145752 ] ]
true
null
null
null
null
null
3.588966
1.644847
null
CO_4547994177230581872034583
4547994177230581872034583586087778415680478752561317988079623658082874994080051918099179701011918569727406448948633860296956304611580541244873154491231831
5946510067965792323046861625520194174862756443699874739118571663414427814395408351291121893776872674353463323668095863079523895591686632462924927379436971
[ [ 7.826389789581299, 0, 0 ], [ 0, 8.170990943908691, 0 ], [ 0, 2.248897075653076, 7.496322154998779 ] ]
[ [ 0.0397460013628006, 2.3748929500579834, 1.5032390356063843 ], [ 7.674743175506592, 3.533277988433838, 5.551313877105713 ], [ 7.482845783233643, 8.327187538146973, 6.835970878601074 ], [ 0.25331300497055054, 7.235529899597168, 3.299791097640991 ], [ 3.864978075027466, 2.4950690269470215, 1.4988069534301758 ], [ 3.852329969406128, 3.6213181018829346, 5.13700008392334 ], [ 4.223773002624512, 8.128643035888672, 7.429783821105957 ], [ 3.871746063232422, 7.187530994415283, 3.0203700065612793 ], [ 0.13785099983215332, 8.25027084350586, 0.5016679763793945 ], [ 7.5695881843566895, 9.381193161010742, 4.368801116943359 ], [ 7.778814792633057, 6.03364896774292, 6.024136066436768 ], [ 0.09044100344181061, 4.796061992645264, 2.633371114730835 ], [ 3.701533079147339, 0.18397599458694458, 0.39479899406433105 ], [ 3.9730029106140137, 9.392683029174805, 4.117510795593262 ], [ 3.9538159370422363, 5.874172210693359, 6.265124797821045 ], [ 3.8869810104370117, 4.8845648765563965, 2.3892769813537598 ], [ 1.9455640316009521, 4.257587909698486, 6.848361015319824 ], [ 1.7966660261154175, 3.0454471111297607, 3.665735960006714 ], [ 2.1566410064697266, 7.506988048553467, 5.652772903442383 ], [ 2.0204310417175293, 6.669043064117432, 1.3392430543899536 ], [ 5.659787178039551, 4.242556095123291, 7.287181854248047 ], [ 5.737417221069336, 2.9837920665740967, 3.731039047241211 ], [ 5.678515911102295, 7.7497382164001465, 5.016345977783203 ], [ 6.166715145111084, 6.533082008361816, 1.7158310413360596 ], [ 1.860111951828003, 0.9512680172920227, 2.295290946960449 ], [ 1.8140759468078613, 1.821308970451355, 5.92373514175415 ], [ 2.0954630374908447, 4.229736804962158, 0.7630389928817749 ], [ 2.161489963531494, 5.59528112411499, 4.196751117706299 ], [ 6.074484825134277, 0.73430997133255, 2.2308990955352783 ], [ 5.65172815322876, 10.009997367858887, 6.34912109375 ], [ 6.122806072235107, 4.158661842346191, 0.7462149858474731 ], [ 5.924837112426758, 5.428929805755615, 4.207160949707031 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter1_3_mp-8642_elastic_B222_dist03_8_875_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4287969021103457509325310
4287969021103457509325310510601731642238471612326443045663312815273647027276761769496274587484899539798435236188939513981275159472157177103049212818698652
2025-04-17T18:37:27
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-190.96814
[ [ -3.719937562942505, 1.4950200319290161, -2.6963489055633545 ], [ -1.711491346359253, 3.6716113090515137, -1.7169345617294312 ], [ 0.8751651048660278, -1.5594292879104614, -1.5723164081573486 ], [ 2.044830560684204, 0.5759319067001343, 0.8963541984558105 ], [ 1.2705307006835938, 0.8462237119674683, -3.384705066680908 ], [ 1.4524970054626465, 2.162188768386841, 3.169485330581665 ], [ -0.8897358775138855, -4.078379154205322, 2.0817768573760986 ], [ 3.8862876892089844, 1.640655755996704, -0.07992268353700638 ], [ -2.668839693069458, -0.5752436518669128, 2.3644323348999023 ], [ -0.7181857228279114, 0.5347970724105835, -2.169846534729004 ], [ 2.2005722522735596, -4.499951362609863, -3.005385160446167 ], [ -1.7436381578445435, 1.6020028591156006, 0.11308641731739044 ], [ -2.0505714416503906, 2.819390296936035, 3.504915475845337 ], [ 4.157085418701172, 0.5537119507789612, -3.9429755210876465 ], [ -2.105548143386841, 0.24120503664016724, -2.0042381286621094 ], [ 2.652376174926758, -4.040862083435059, 1.242004632949829 ], [ -2.930985450744629, -1.3889098167419434, 7.200622081756592 ] ]
[ [ 89.52728271484375, 4.240429878234863, -7.220668792724609 ], [ 4.240429878234863, 97.92642974853516, -11.964221000671387 ], [ -7.220668792724609, -11.964221000671387, 93.2466812133789 ] ]
true
null
null
null
null
null
7.897386
4.193727
null
CO_1056514175748034790956586
10565141757480347909565867469991496873401346939847309233893467750789208604276843556127035422428549028608042246958031823451969385593880740225578845207097429
11405069300488538738326527137404975032309034378124626216869958435882265157732381057655869851446274881074751735793634115004773242460283285430289909227199679
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 3.4504470825195312, 0.3685480058193207, 8.701732635498047 ], [ 0.17010000348091125, 0.23579199612140656, 3.960110902786255 ], [ 1.4961210489273071, 1.3814929723739624, 6.405118942260742 ], [ 2.978178024291992, 0.2860639989376068, 4.144743919372559 ], [ -2.7055881023406982, 4.745122909545898, 7.562304973602295 ], [ 1.487123966217041, 0.5211359858512878, 1.638092041015625 ], [ 2.001207113265991, 2.8801159858703613, 8.410499572753906 ], [ 2.847148895263672, 2.8765509128570557, 1.9182610511779785 ], [ 1.6102880239486694, 2.3306620121002197, 3.898498058319092 ], [ -1.2059210538864136, 3.5946149826049805, 0.05002500116825104 ], [ -1.098160982131958, 3.0537500381469727, 4.102738857269287 ], [ 0.27046999335289, 3.604448080062866, 6.457345008850098 ], [ 2.760145902633667, 3.41530704498291, 5.637740135192871 ], [ -0.007457000203430653, 1.6827839612960815, 0.08110799640417099 ], [ 0.5515300035476685, 3.427237033843994, 2.0635159015655518 ], [ 4.076937198638916, 1.6176530122756958, 6.272037029266357 ], [ 4.417421817779541, 0.9445030093193054, 1.8161170482635498 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_interstitials_HCP2_crowdionP_3500_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4291003261010295630826420
429100326101029563082642009777565006994882186553455341928773396020849350177931727163006697924025327773350237623462431679784235603466139433711315407509925
2025-04-16T21:22:14
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-310.646118
[ [ 3.080566883087158, 5.408217906951904, 8.548029899597168 ], [ 8.115256309509277, 9.488754272460938, -2.1662819385528564 ], [ 7.977644443511963, -1.6736007928848267, 8.392156600952148 ], [ 8.724435806274414, -3.209818124771118, -4.301590442657471 ], [ -2.9707491397857666, 10.003499984741211, 9.018108367919922 ], [ -2.7714881896972656, 8.495391845703125, -3.545041799545288 ], [ -1.731390118598938, 0.3729400336742401, 6.71144437789917 ], [ -2.5169947147369385, -2.7560229301452637, -1.87925124168396 ], [ 7.892005920410156, 0.030870510265231133, 2.5513126850128174 ], [ 7.380624294281006, 5.120452404022217, -10.882040977478027 ], [ 8.798091888427734, -10.33572769165039, 2.9512970447540283 ], [ 8.462577819824219, -6.216720104217529, -6.433647632598877 ], [ -1.5977121591567993, 2.7979633808135986, 3.381505250930786 ], [ -3.3384196758270264, 1.790079951286316, -9.62588119506836 ], [ -0.6965430378913879, -7.302228927612305, 2.6432743072509766 ], [ -2.7579774856567383, -11.319786071777344, -9.59984302520752 ], [ 2.3656139373779297, 8.398128509521484, 2.9671831130981445 ], [ 4.058080673217773, 7.167112827301025, -9.252030372619629 ], [ 1.9690618515014648, -3.614497423171997, 3.387746572494507 ], [ 3.7283477783203125, -2.558936595916748, -7.109985828399658 ], [ -8.02304744720459, 10.869197845458984, 5.052646160125732 ], [ -7.100081443786621, 7.474467754364014, -3.7850492000579834 ], [ -7.4050421714782715, -0.18945394456386566, 0.5005730986595154 ], [ -9.8385009765625, -2.0901973247528076, -6.662578105926514 ], [ 5.202343940734863, 5.169870853424072, 8.732330322265625 ], [ 3.755361795425415, 2.874490737915039, -2.457313060760498 ], [ 1.528041124343872, -8.361501693725586, 6.90973424911499 ], [ 0.8531922101974487, -9.483777046203613, -1.6330547332763672 ], [ -9.104310989379883, 1.3382065296173096, 9.75594425201416 ], [ -7.366421699523926, 3.216559886932373, -1.8936550617218018 ], [ -6.25447416305542, -11.411811828613281, 4.864450454711914 ], [ -10.418058395385742, -9.491920471191406, -5.140686511993408 ] ]
[ [ 503.6318664550781, -1.1018389463424683, 1.294469952583313 ], [ -1.1018389463424683, 500.06622314453125, 5.478713035583496 ], [ 1.294469952583313, 5.478713035583496, 502.8385925292969 ] ]
true
null
null
null
null
null
15.09639
10.449994
null
CO_9323507811510466354936304
9323507811510466354936304426834360888192870093699722185018467185752602967470730737495882812857137633506831444034269008047361139420873246147018210850320447
5244931746135861145393390322255676956084300141804620310717472305773517241127530385853332229504064620403917895672249959663725081109024283649127014971466555
[ [ 7.143413066864014, 0, 0 ], [ 0, 7.143413066864014, 0 ], [ 0, 0, 7.143413066864014 ] ]
[ [ 0.3040499985218048, 0.236285999417305, 0.20822200179100037 ], [ 0.22738799452781677, 0.17577800154685974, 3.9158480167388916 ], [ 0.14557099342346191, 3.9535629749298096, 0.2180359959602356 ], [ 0.13317899405956268, 3.967200994491577, 4.016143798828125 ], [ 3.961414098739624, 0.1578720062971115, 0.19758500158786774 ], [ 4.007856845855713, 0.15263499319553375, 3.9783809185028076 ], [ 3.942507028579712, 3.906869888305664, 0.13645100593566895 ], [ 3.9215500354766846, 3.9718170166015625, 3.941236972808838 ], [ 0.12335599958896637, 2.1022119522094727, 2.0495340824127197 ], [ 0.21203400194644928, 1.991534948348999, 5.806595802307129 ], [ 0.1720450073480606, 5.816683769226074, 2.0266799926757812 ], [ 0.2173289954662323, 5.744650840759277, 5.777863025665283 ], [ 3.874861001968384, 2.011744976043701, 1.9702709913253784 ], [ 3.966231107711792, 2.03132700920105, 5.966310024261475 ], [ 3.938961982727051, 5.833830833435059, 2.055816888809204 ], [ 3.97929310798645, 5.84561014175415, 5.819014072418213 ], [ 2.0507218837738037, 0.0873590037226677, 1.9951200485229492 ], [ 2.0294880867004395, 0.2108989953994751, 5.819718837738037 ], [ 2.067262887954712, 4.0250020027160645, 1.9934300184249878 ], [ 1.980191946029663, 3.938007116317749, 5.833584785461426 ], [ 5.7948431968688965, 0.1830420047044754, 1.99105703830719 ], [ 5.800670146942139, 0.23559199273586273, 5.711460113525391 ], [ 5.822455883026123, 3.91434907913208, 2.121562957763672 ], [ 5.810883045196533, 3.9535610675811768, 5.780265808105469 ], [ 1.952335000038147, 1.9932689666748047, 0.14714300632476807 ], [ 1.9840259552001953, 2.02243709564209, 3.9253509044647217 ], [ 2.066560983657837, 5.7577290534973145, 0.1739789992570877 ], [ 2.105504035949707, 5.9478960037231445, 3.959800958633423 ], [ 5.844564914703369, 2.0415680408477783, 0.16933999955654144 ], [ 5.839718818664551, 2.005255937576294, 3.9552860260009766 ], [ 5.769352912902832, 5.852362155914307, 0.24832500517368317 ], [ 5.849442005157471, 5.823379039764404, 3.9917008876800537 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_7_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4302967474933140191559993
4302967474933140191559993620610224584846249031011739390446525482608525702460369637337795934515685911096314592389422428073810270455895635890238663880662395
2025-04-16T20:19:02
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-183.453949
[ [ -5.09318733215332, 0.5481926202774048, 0.02587733045220375 ], [ -3.8796463012695312, 0.5694628357887268, 0.11711499840021133 ], [ 0.48473405838012695, 2.6482691764831543, 0.06668365001678467 ], [ 0.37170886993408203, 1.9384782314300537, 0.15797075629234314 ], [ -0.1307172328233719, -2.4491021633148193, 0.012616310268640518 ], [ -0.31792283058166504, -1.4654395580291748, -0.04014575853943825 ], [ 5.554470062255859, 1.0054066181182861, -0.2169029265642166 ], [ 3.7996513843536377, 0.8391689658164978, 0.02503947913646698 ], [ -4.6482014656066895, -0.3636936843395233, -0.06036251038312912 ], [ -4.082002639770508, 0.2690514326095581, 0.08874306082725525 ], [ 0.7105114459991455, 1.1642484664916992, 0.29866084456443787 ], [ 0.6827768087387085, 0.3763347566127777, -0.3635066747665405 ], [ -0.7634437084197998, -3.2365152835845947, -0.3230273425579071 ], [ -1.1047933101654053, -3.3479626178741455, 0.15555699169635773 ], [ 4.505725383758545, 0.5527709722518921, -0.1414622962474823 ], [ 3.910503387451172, 0.9513702392578125, 0.19688698649406433 ] ]
[ [ 174.86314392089844, 0.603223979473114, 0.05563899874687195 ], [ 0.603223979473114, 165.34164428710938, 0.03202600032091141 ], [ 0.05563899874687195, 0.03202600032091141, 66.34149169921875 ] ]
true
null
null
null
null
null
5.648896
3.353989
null
CO_5122401769928810799100494
5122401769928810799100494083764167180817221644268806442088688371615729980225003120055527674447774126598925273030159201041005287458141208765050964791050040
3793047422561211921385269045691535456614602051314746311148874180143200285428652557271808613612164973559960660592806796472274470711779277996409599907392322
[ [ 2.5307559967041016, -4.383397102355957, 0 ], [ 2.5307559967041016, 4.383397102355957, 0 ], [ 0, 0, 8.994272232055664 ] ]
[ [ 1.6218279600143433, -0.7105820178985596, 3.4235329627990723 ], [ 1.6375210285186768, -0.7184669971466064, 7.925665855407715 ], [ 2.797947883605957, 1.4705649614334106, 3.423430919647217 ], [ 2.8289248943328857, 1.4685920476913452, 7.888981819152832 ], [ 2.809340000152588, -2.870781898498535, 3.407186985015869 ], [ 2.8394269943237305, -2.8913450241088867, 7.924046993255615 ], [ 3.9842638969421387, -0.7181220054626465, 3.442641019821167 ], [ 4.037135124206543, -0.7156810164451599, 7.9323930740356445 ], [ 1.6365159749984741, 0.8163830041885376, 1.1667569875717163 ], [ 1.6349949836730957, 0.7929720282554626, 5.6544880867004395 ], [ 2.814333915710449, 2.9951798915863037, 1.1511930227279663 ], [ 2.8274478912353516, 3.005729913711548, 5.711319923400879 ], [ 2.836458921432495, -1.3469959497451782, 1.1932259798049927 ], [ 2.859261989593506, -1.3530189990997314, 5.681653022766113 ], [ 4.017116069793701, 0.7997609972953796, 1.1908409595489502 ], [ 4.039680004119873, 0.7940070033073425, 5.641554832458496 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_elastic_B222_dist03_3_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4299987470619266449302105
4299987470619266449302105751484587100373530489350434750364712157522170854695957366242480900657315951466343945966815487768971599172047400315086964038469912
2025-04-16T16:05:52
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-201.739304
[ [ 0.17606492340564728, 0.3034653961658478, -0.10183721035718918 ], [ -0.317918598651886, -0.2981756329536438, 0.7200281620025635 ], [ -0.25789788365364075, -0.39160826802253723, -0.7986273765563965 ], [ 0.015250819735229015, 0.41622304916381836, 1.2457367181777954 ], [ 0.9805995225906372, 0.7375065088272095, 1.0888817310333252 ], [ -0.6835559010505676, -0.25181493163108826, -0.6362341046333313 ], [ -0.531724750995636, -0.3135598599910736, 1.8330923318862915 ], [ 0.3566397428512573, 0.9389894604682922, -0.822891354560852 ], [ 0.4001789391040802, -0.5703473091125488, -0.6204795837402344 ], [ 0.3459380567073822, 0.6419494152069092, 0.6458066701889038 ], [ 0.40258029103279114, 0.24193422496318817, -0.3842896521091461 ], [ -0.519640326499939, 0.7259262800216675, -1.2716907262802124 ], [ -1.3011966943740845, -0.0586889311671257, -0.3467858135700226 ], [ -0.8440994024276733, -0.20356976985931396, -1.6701627969741821 ], [ 1.2600423097610474, -0.24560843408107758, 1.3708407878875732 ], [ -0.10002449154853821, -1.6362621784210205, -0.952215850353241 ], [ 0.6188360452651978, -0.03625725954771042, 0.7006863951683044 ] ]
[ [ -19.1774845123291, 2.93202805519104, -0.7524380087852478 ], [ 2.93202805519104, -8.971845626831055, 0.08014000207185745 ], [ -0.7524380087852478, 0.08014000207185745, 2.4930150508880615 ] ]
true
null
null
null
null
null
1.934238
1.252612
null
CO_1706639195776257853235970
1706639195776257853235970666614791382858682545894516425191397620408006325291498247832838172899519518673076022852838596111842487853012355761366006480179671
6675528691001438645275796117414660149693788513184713337392411893496873984005592052750870324828715427195211963255696950332059938673128984948856458189905561
[ [ 5.802473068237305, 0, 0 ], [ -2.901236057281494, 5.025088787078857, 0 ], [ 0, 0, 9.392492294311523 ] ]
[ [ -0.04307899996638298, 4.917064189910889, 0.3810490071773529 ], [ 3.1009740829467773, 1.5947469472885132, 2.3947410583496094 ], [ 0.46794000267982483, 1.1962499618530273, 8.36963939666748 ], [ 0.13373200595378876, 1.5321650505065918, 2.679927110671997 ], [ 1.3609650135040283, 2.5139219760894775, 0.6971759796142578 ], [ 1.4605580568313599, 4.241947174072266, 3.048067092895508 ], [ -1.4430279731750488, 2.5108320713043213, 0.1469070017337799 ], [ -1.395872950553894, 4.141094207763672, 2.7968719005584717 ], [ 0.022655000910162926, 4.988899230957031, 5.21563720703125 ], [ 3.1490299701690674, 1.402374029159546, 7.40315580368042 ], [ 5.773244857788086, 0.02157299965620041, 5.163877010345459 ], [ 0.02559500001370907, 2.4440948963165283, 6.497980117797852 ], [ 1.7475860118865967, 2.3374459743499756, 4.814484119415283 ], [ 1.6190769672393799, 4.140203952789307, 7.779862880706787 ], [ 4.16279411315918, 2.5228381156921387, 4.635686874389648 ], [ -1.4280740022659302, 4.225521087646484, 7.482309818267822 ], [ 2.6884939670562744, 4.662876129150391, 0.7450910210609436 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_interstitials_HCP2_interOhB_875_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4294788091132879661669621
4294788091132879661669621009280880229558785449935367903997686271428182795166493133557826518040733322043814141598160360031657255490397456627541913023799188
2025-04-16T17:20:39
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-85.169029
[ [ 3.519550085067749, 0.919690728187561, 1.6414271593093872 ], [ -2.7049999237060547, 0.5922553539276123, 0.784076452255249 ], [ 5.500875949859619, -9.98828411102295, 0.5319007039070129 ], [ -3.7800607681274414, 4.873831748962402, -3.6673948764801025 ], [ 0.8712409734725952, -1.2290719747543335, 5.114111423492432 ], [ -2.374420404434204, -2.2714686393737793, -3.855287790298462 ], [ 0.32108232378959656, 1.8844802379608154, -3.869321584701538 ], [ -1.353336215019226, 5.218672275543213, 3.320403814315796 ] ]
[ [ 105.91796875, -5.196704864501953, 1.6294660568237305 ], [ -5.196704864501953, 88.95821380615234, -1.9957740306854248 ], [ 1.6294660568237305, -1.9957740306854248, 87.46336364746094 ] ]
true
null
null
null
null
null
11.415269
5.813069
null
CO_1082265247833279529482116
10822652478332795294821169777283601965974732343247596009042901409706755650909723203453809609615260566402888883139072431996817600438070030063314414524415502
1577871921713247440207505375749358262100402151961133663974467472646076622304793257632677089486658932866243899892999092716225471549877695416012125518997142
[ [ 3.608458995819092, 0, 0 ], [ 0, 5.154942035675049, 0 ], [ 0, 0, 5.154942035675049 ] ]
[ [ 1.6148170232772827, 2.765256881713867, 2.557326078414917 ], [ 1.7985409498214722, 4.958799839019775, 5.0422821044921875 ], [ 1.5055480003356934, 0.396463006734848, 2.5055289268493652 ], [ 1.8035329580307007, 2.3115549087524414, 0.13499699532985687 ], [ 3.3785369396209717, 1.241320013999939, 3.715440034866333 ], [ 3.525933027267456, 1.3855400085449219, 1.279067039489746 ], [ 3.4284849166870117, 3.9232120513916016, 1.4811710119247437 ], [ 3.5643739700317383, 3.637618064880371, 3.9039649963378906 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_1_3500_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4297456564574676682819534
429745656457467668281953480784063149268735646123037570774018203930867439341666862850718060478863290274570702683996306813679567072621755016610991973922617
2025-04-16T17:50:00
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-179.117554
[ [ 5.019080638885498, 1.162676453590393, 1.3779925107955933 ], [ 2.8495466709136963, 0.059568021446466446, -5.273778438568115 ], [ -1.0801283121109009, 2.6963884830474854, 0.36623015999794006 ], [ -2.80100417137146, 4.126230239868164, -5.447935104370117 ], [ -1.8144135475158691, -3.863995313644409, 0.7360801100730896 ], [ -0.6159293055534363, -3.916501522064209, -4.270664691925049 ], [ -2.119021415710449, 0.5602687001228333, 1.1412564516067505 ], [ 0.32065150141716003, -0.7036077380180359, -5.052096366882324 ], [ 7.049846649169922, 2.687856912612915, -0.8138113617897034 ], [ -1.7390313148498535, 12.507830619812012, -52.23073196411133 ], [ 1.74716317653656, -7.490303993225098, -0.9978166222572327 ], [ 14.836182594299316, -4.474672794342041, -46.828983306884766 ], [ -0.9747481942176819, 5.744460105895996, -0.601575493812561 ], [ -2.2987236976623535, 15.080120086669922, -52.32710647583008 ], [ -8.073391914367676, 0.5954841375350952, -0.995449423789978 ], [ -11.398743629455566, -12.977816581726074, -52.205562591552734 ], [ 0.7152016162872314, 1.0215861797332764, 63.1406364440918 ], [ 4.574187755584717, 0.9920070767402649, 0.1486169844865799 ], [ -13.80290412902832, -1.3249479532241821, 50.77731704711914 ], [ -2.2681005001068115, 2.8047282695770264, 0.45561227202415466 ], [ 13.191924095153809, -10.584524154663086, 51.15192413330078 ], [ -0.8888949155807495, -3.5979950428009033, 0.1558951884508133 ], [ 0.3575575649738312, 4.068665981292725, 40.6052131652832 ], [ -1.700021743774414, 0.24888944625854492, -0.15306144952774048 ], [ 8.862019538879395, -1.8833460807800293, 3.3006577491760254 ], [ 8.243072509765625, -1.2659968137741089, 0.2638871371746063 ], [ -0.6070032715797424, -11.377240180969238, 4.8819580078125 ], [ 0.286735862493515, -9.212591171264648, 0.5346025824546814 ], [ 1.8956363201141357, 8.60172176361084, 3.6365251541137695 ], [ 1.1240599155426025, 7.812013626098633, 0.8655262589454651 ], [ -9.704559326171875, 1.0867416858673096, 3.105588674545288 ], [ -9.186403274536133, 0.8167271614074707, 0.5523104071617126 ] ]
[ [ 719.2798461914062, 11.402907371520996, 3.7040669918060303 ], [ 11.402907371520996, 752.0408935546875, -7.7286529541015625 ], [ 3.7040669918060303, -7.7286529541015625, 412.2947692871094 ] ]
true
null
null
null
null
null
63.15295
18.190458
null
CO_1049599288839164376381453
10495992888391643763814538559053354840389321816429508587894951198412908896614953961472822957101114683202646130522637258656261209033111682653025995368738304
1155241939118457195766330822023773828136873565317331891889570143350581489435896175318620341452681226246703839823547585421532322796069509567277310336384910
[ [ 2.5342841148376465, -4.3895111083984375, 0 ], [ 2.5342841148376465, 4.3895111083984375, 0 ], [ 0, 0, 16.31696891784668 ] ]
[ [ 0.026367999613285065, 0.008353999815881252, 4.499359130859375 ], [ 0.07622700184583664, 0.07346600294113159, 13.49719524383545 ], [ 1.647297978401184, 2.0276410579681396, 4.564085960388184 ], [ 1.7021770477294922, 2.0422370433807373, 13.520416259765625 ], [ 1.6600329875946045, -1.9284189939498901, 4.492831230163574 ], [ 1.6756789684295654, -1.8913259506225586, 13.472576141357422 ], [ 2.8657829761505127, 0.04038900136947632, 4.485079765319824 ], [ 2.8392059803009033, 0.08526299893856049, 13.520221710205078 ], [ 1.4927550554275513, -0.7929700016975403, 6.791654109954834 ], [ 1.4784029722213745, -0.6692820191383362, 15.670278549194336 ], [ 2.833836078643799, 1.6044590473175049, 6.81040620803833 ], [ 2.9043219089508057, 1.6551259756088257, 15.7046537399292 ], [ 2.8744029998779297, -3.1025609970092773, 6.7884697914123535 ], [ 2.8169429302215576, -3.115591049194336, 15.664532661437988 ], [ 4.190122127532959, -0.7790679931640625, 6.808338165283203 ], [ 4.14647912979126, -0.8010920286178589, 15.657808303833008 ], [ 0.08074299991130829, 0.011874999850988388, 0.17925800383090973 ], [ 0.045591000467538834, 0.01641100086271763, 8.992588996887207 ], [ 1.6199949979782104, 2.019674062728882, 0.14670699834823608 ], [ 1.6721709966659546, 2.008862018585205, 8.9876070022583 ], [ 1.669376015663147, -1.950685977935791, 0.18087300658226013 ], [ 1.6386029720306396, -1.9510960578918457, 9.010214805603027 ], [ 2.8500170707702637, 0.014090999960899353, 0.11939500272274017 ], [ 2.8684659004211426, 0.013565000146627426, 9.063891410827637 ], [ 1.4635610580444336, 0.8676019906997681, 2.3286709785461426 ], [ 1.462712049484253, 0.8392199873924255, 11.280518531799316 ], [ 2.870620012283325, 3.281893014907837, 2.292206048965454 ], [ 2.8187150955200195, 3.2403290271759033, 11.248096466064453 ], [ 2.850162982940674, -1.556486964225769, 2.3078689575195312 ], [ 2.814629077911377, -1.578421950340271, 11.2205171585083 ], [ 4.168814182281494, 0.8635870218276978, 2.306833028793335 ], [ 4.171258926391602, 0.8293730020523071, 11.254219055175781 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_11_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9539/MD_8072777543375650454349539.json
null
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4292905779958979723403180
4292905779958979723403180700122769826694262051788110579858394059003394283045092356325411584951548940981798279977124069089917571621565962562489274858871287
2025-04-16T16:28:13
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-186.202637
[ [ 0.10431835800409317, -0.7948856353759766, 0.5254523754119873 ], [ 1.8815988302230835, 5.722652912139893, 1.3201347589492798 ], [ 0.3917697072029114, -0.7591714262962341, 0.36114948987960815 ], [ 0.8193950653076172, -10.070907592773438, 0.003325460013002157 ], [ 0.42019423842430115, -0.553880512714386, 8.07886791229248 ], [ -1.2929742336273193, -1.589739441871643, 0.21794141829013824 ], [ -0.05092164874076843, -0.16057553887367249, 2.0321483612060547 ], [ 0.7141071557998657, 0.030332570895552635, -0.43291255831718445 ], [ 0.8250412940979004, 0.12337665259838104, -0.5983478426933289 ], [ 0.37268590927124023, 1.2088792324066162, -0.16969901323318481 ], [ -0.35911282896995544, 0.3683207631111145, -1.1115103960037231 ], [ -0.6295390129089355, -0.7300084829330444, -0.026856789365410805 ], [ -0.002844179980456829, -0.426979124546051, -5.067425727844238 ], [ -0.18631981313228607, -0.3295401930809021, -0.05408453941345215 ], [ -0.6259756684303284, -1.070577621459961, -3.207359552383423 ], [ -16.4702091217041, 7.355015277862549, -0.9582394361495972 ], [ 14.08834171295166, 1.6782214641571045, -0.9125511050224304 ] ]
[ [ 123.28945922851562, 3.859208106994629, -0.25506699085235596 ], [ 3.859208106994629, 75.60784912109375, -0.7935670018196106 ], [ -0.25506699085235596, -0.7935670018196106, 43.71316909790039 ] ]
true
null
null
null
null
null
18.063285
4.52239
null
CO_5436770422346339794693508
5436770422346339794693508545556303300578209610559621562215020364628574832721584324695214199194686991453478881985020608750168899792913323225304011925947695
1825149746289505947909183160967839600453312129028319873263728534223331930045975632077588257190283195428998676989209821231955455796080832027909408452248180
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 0.0013000000035390258, 1.6391379833221436, 2.2286899089813232 ], [ 2.9379820823669434, 0.05038699880242348, 0.00596500001847744 ], [ 2.7262039184570312, 1.6684550046920776, 2.286391019821167 ], [ 4.155118942260742, 2.3641951084136963, 0.025723999366164207 ], [ -1.3763149976730347, 3.984565019607544, 2.2858400344848633 ], [ 1.4243730306625366, 2.4472858905792236, 8.98193073272705 ], [ 1.4063520431518555, 4.032561779022217, 2.2686870098114014 ], [ 2.7240591049194336, 4.782958030700684, 4.525002956390381 ], [ -0.0420290008187294, 1.5954149961471558, 6.744317054748535 ], [ -0.03715600073337555, 4.712657928466797, 4.509466171264648 ], [ 2.764857053756714, 1.5868550539016724, 6.7726149559021 ], [ -1.345911979675293, 2.4389700889587402, 4.498208999633789 ], [ -1.3679920434951782, 3.9748919010162354, 6.682840824127197 ], [ 1.416375994682312, 2.3924050331115723, 4.5010881423950195 ], [ 1.4269200563430786, 3.9838459491729736, 6.730135917663574 ], [ -1.5630589723587036, 4.304758071899414, 0.048576001077890396 ], [ 4.78892183303833, 0.1666339933872223, 8.904521942138672 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_0_mp-8_interstitials_HCP2_dbB_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4308295678253192166728251
4308295678253192166728251335822656860983065733953527189320774200968190153656825098861975678669209830937593582817503042552604762598772478389696542733285879
2025-04-16T21:28:46
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-356.619202
[ [ -4.515870094299316, 0.5254696011543274, 5.629993915557861 ], [ 0.45125582814216614, -4.61916971206665, 4.75925350189209 ], [ -0.05798028036952019, -1.8078311681747437, 0.02318871021270752 ], [ 0.6211976408958435, 2.0634050369262695, 2.731865406036377 ], [ -3.545731544494629, 0.24700796604156494, 0.6012238264083862 ], [ -3.1877071857452393, 0.021951569244265556, -0.9834655523300171 ], [ -1.3472874164581299, 0.9158529043197632, 1.3323246240615845 ], [ -0.06445319950580597, 0.3080700933933258, -1.7613002061843872 ], [ 1.8494256734848022, 5.062629699707031, -0.5698458552360535 ], [ 0.6017500758171082, 5.021067142486572, 2.97218656539917 ], [ -0.47522440552711487, 2.61436128616333, -5.119100093841553 ], [ -3.5002896785736084, -1.4897451400756836, 1.760339617729187 ], [ 0.9373046159744263, 1.2320303916931152, -0.4376821219921112 ], [ -2.5683043003082275, 1.129858374595642, -2.2998440265655518 ], [ -0.14794808626174927, 2.060605049133301, -1.8533310890197754 ], [ 3.5366709232330322, -3.684638738632202, -0.6106243133544922 ], [ 2.714123249053955, -2.1615407466888428, -1.1640040874481201 ], [ 1.2151585817337036, -2.1227755546569824, -0.7076908349990845 ], [ 5.657174587249756, -0.0043844301253557205, -0.8993251323699951 ], [ -2.7985665798187256, 2.1752500534057617, -0.752776026725769 ], [ -0.9912458658218384, 1.2153757810592651, 0.13671648502349854 ], [ -1.310693383216858, 2.4678685665130615, -0.46760883927345276 ], [ -1.8858704566955566, -0.688858687877655, -1.5902551412582397 ], [ 0.16856564581394196, -0.12072326987981796, 0.5140220522880554 ], [ 3.602193593978882, -2.837221384048462, 0.20304130017757416 ], [ 0.715894341468811, -0.3702344000339508, 0.8960729241371155 ], [ 1.2818269729614258, -1.477963924407959, -1.626244068145752 ], [ -2.3418753147125244, -3.30064058303833, -3.464765787124634 ], [ 3.420663595199585, -0.5870518088340759, 0.8394337296485901 ], [ 0.3699958622455597, -0.14762169122695923, -0.10537326335906982 ], [ 1.5961003303527832, -1.640066146850586, 2.0136661529541016 ] ]
[ [ 76.98483276367188, 3.6686930656433105, -9.527921676635742 ], [ 3.668692111968994, 103.90886688232422, -1.9068609476089478 ], [ -9.527921676635742, -1.9068609476089478, 58.36003875732422 ] ]
true
null
null
null
null
null
7.236438
3.489883
null
CO_1312305418843673667294844
13123054188436736672948446945316501723250679739179120597438952702132689314552869380116203645676967753180087091830533027933525499243408255535841898078194814
7393115587201261272380875136163662813773544053761132866237063771047448923318684041935549139094662661308899800810532192639883549950752146232967125520795132
[ [ 7.826389789581299, 0, 0 ], [ 0, 7.826389789581299, 0 ], [ 0, 0, 7.826389789581299 ] ]
[ [ 6.49687385559082, 3.524203062057495, 5.674008846282959 ], [ 7.678754806518555, 5.959708213806152, 1.638206958770752 ], [ 0.3069779872894287, 5.752278804779053, 6.505646228790283 ], [ 5.83760404586792, 3.3341360092163086, 1.8327089548110962 ], [ 4.1821370124816895, 1.402359962463379, 4.832284927368164 ], [ 4.753008842468262, 5.648420810699463, 1.978827953338623 ], [ 2.398655891418457, 7.476451873779297, 5.9730448722839355 ], [ 7.3191070556640625, 7.519256114959717, 0.016572000458836555 ], [ 7.707485198974609, 6.931807041168213, 4.398780822753906 ], [ 0.31950101256370544, 3.0078330039978027, 0.9872599840164185 ], [ 7.776573181152344, 3.7985620498657227, 3.877408027648926 ], [ 4.152839183807373, 1.719957947731018, 1.8609440326690674 ], [ 2.516413927078247, 7.746201992034912, 3.462817907333374 ], [ 4.294404983520508, 2.95934796333313, 7.524226188659668 ], [ 4.159087181091309, 3.66866397857666, 4.149126052856445 ], [ 1.8525910377502441, 1.7105560302734375, 7.729124069213867 ], [ 1.9420000314712524, 2.7411980628967285, 3.5210840702056885 ], [ 2.1002719402313232, 7.024251937866211, 1.047042965888977 ], [ 1.6789050102233887, 5.414534091949463, 4.113102912902832 ], [ 6.510124206542969, 1.792423963546753, 7.553122043609619 ], [ 6.4411420822143555, 1.6762030124664307, 3.953181028366089 ], [ 6.068971157073975, 4.948418140411377, 7.707611083984375 ], [ 5.846587181091309, 5.5852580070495605, 4.217198848724365 ], [ 4.358004093170166, 7.663670063018799, 0.18375499546527863 ], [ 0.36808300018310547, 1.7076499462127686, 5.611618995666504 ], [ 2.435044050216675, 4.44493293762207, 1.3680180311203003 ], [ 1.7686810493469238, 3.9335789680480957, 6.62200403213501 ], [ 5.9433488845825195, 7.82275390625, 2.557276964187622 ], [ 5.270793914794922, 7.447655200958252, 5.772018909454346 ], [ 0.5254030227661133, 0.8427919745445251, 2.25014591217041 ], [ 3.682821035385132, 5.421709060668945, 5.909615993499756 ] ]
[ true, true, true ]
Re31
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
31
1
0
[ 0, 0, 0 ]
[ "Re_iter1_3_mp-8642_vacancies_Vac_0_3500_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0672/MD_2333412701806194962250672.json
null
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4308117037815531368154171
4308117037815531368154171540398782292938942196526007160671790064306830629896032339881854638862614608021536872526984027127215126803619006377014838003765366
2025-04-16T20:22:20
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-183.511627
[ [ -4.922140598297119, 0.5599002242088318, 0.04587285965681076 ], [ -3.8571908473968506, 0.6652123928070068, 0.11572183668613434 ], [ 0.5008425712585449, 2.5243828296661377, 0.07733815908432007 ], [ 0.41661787033081055, 1.854516625404358, 0.18604663014411926 ], [ -0.07591748982667923, -2.150646686553955, 0.00831144955009222 ], [ -0.2957419157028198, -1.236290693283081, -0.06171901896595955 ], [ 5.380533695220947, 1.0413118600845337, -0.2271488606929779 ], [ 3.737088441848755, 0.813368022441864, -0.016055980697274208 ], [ -4.547580242156982, -0.5178976655006409, -0.10117513686418533 ], [ -4.038547039031982, 0.13926857709884644, 0.06974344700574875 ], [ 0.6829416751861572, 1.0362460613250732, 0.30661943554878235 ], [ 0.6647680997848511, 0.30725881457328796, -0.3508840501308441 ], [ -0.7125861048698425, -3.0632858276367188, -0.2734268605709076 ], [ -1.0675207376480103, -3.1685993671417236, 0.16326214373111725 ], [ 4.341804027557373, 0.4347212016582489, -0.15448759496212006 ], [ 3.7926723957061768, 0.7605613470077515, 0.2117227166891098 ] ]
[ [ 175.14857482910156, 0.6167050004005432, 0.059202998876571655 ], [ 0.6167050004005432, 164.33840942382812, 0.03026299923658371 ], [ 0.059202998876571655, 0.03026299923658371, 66.46582794189453 ] ]
true
null
null
null
null
null
5.485077
3.22148
null
CO_4611341734189695949358646
4611341734189695949358646561844609885401767890609641873557805876493431548574722121879864047619683942126162604643132191200479226002051766183886274081314196
3966217235284933654950248323294559191092494581736845762524772837697618195979641640464040293730256509937048856144157504716522770853820294860337844505400482
[ [ 2.5307559967041016, -4.383397102355957, 0 ], [ 2.5307559967041016, 4.383397102355957, 0 ], [ 0, 0, 8.994272232055664 ] ]
[ [ 1.6204379796981812, -0.7133910059928894, 3.42234206199646 ], [ 1.6402740478515625, -0.7252650260925293, 7.925940036773682 ], [ 2.7962260246276855, 1.4734389781951904, 3.4230899810791016 ], [ 2.8261919021606445, 1.4706189632415771, 7.887310028076172 ], [ 2.8065860271453857, -2.882283926010132, 3.40710711479187 ], [ 2.8388729095458984, -2.9027440547943115, 7.925342082977295 ], [ 3.983530044555664, -0.7227339744567871, 3.443403959274292 ], [ 4.036346912384033, -0.7167519927024841, 7.934096813201904 ], [ 1.6382449865341187, 0.8234099745750427, 1.1683000326156616 ], [ 1.6378380060195923, 0.7973489761352539, 5.654930114746094 ], [ 2.8151888847351074, 3.0039188861846924, 1.149796962738037 ], [ 2.8280019760131836, 3.0131709575653076, 5.711648941040039 ], [ 2.8349499702453613, -1.3491469621658325, 1.1923710107803345 ], [ 2.859424114227295, -1.3558499813079834, 5.6813859939575195 ], [ 4.018742084503174, 0.8040919899940491, 1.1919529438018799 ], [ 4.0413408279418945, 0.8003640174865723, 5.639894008636475 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_elastic_B222_dist03_3_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4295996068980357053720032
4295996068980357053720032734690923870304259981859347320984196189450415115583002667577973623580307907580014580450565000121907961937292105830446107030427590
2025-04-16T22:03:29
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-379.580902
[ [ 0.6561105847358704, -0.9899111986160278, 0.45320412516593933 ], [ -0.7829762697219849, 0.6238784193992615, -0.3164915144443512 ], [ 0.9677231311798096, -0.9417706727981567, -0.683826744556427 ], [ 0.4396733045578003, -0.05707947164773941, -0.44555991888046265 ], [ -0.9449432492256165, 0.9121323227882385, 0.3620474338531494 ], [ -0.021326670423150063, -0.7156238555908203, 0.06494245678186417 ], [ -0.4504888951778412, 0.11940664798021317, 0.2533389627933502 ], [ 0.6988659501075745, -0.2975456118583679, -0.9704525470733643 ], [ 0.9192348122596741, -0.07193837314844131, 0.2098134160041809 ], [ 0.6857661008834839, 1.0423139333724976, 0.1707134246826172 ], [ 0.4555703401565552, -0.003084910102188587, -0.7446084022521973 ], [ -1.174929141998291, -0.6538878083229065, -0.19611391425132751 ], [ -0.681986927986145, 0.8738889098167419, 0.8065466284751892 ], [ -0.41498279571533203, 0.20686845481395721, -0.6615437865257263 ], [ -0.9091402292251587, 0.42719557881355286, 0.627358615398407 ], [ 0.010116909630596638, -2.6247050762176514, -1.2581151723861694 ], [ -0.71563720703125, 0.14661920070648193, 1.8813786506652832 ], [ 0.5930849313735962, 2.4760169982910156, -1.2694889307022095 ], [ 1.0294702053070068, 0.40108275413513184, -0.763523519039154 ], [ -1.2103034257888794, 2.1167690753936768, -0.9507286548614502 ], [ 0.304293692111969, -0.3150070011615753, -0.37886807322502136 ], [ 0.6319700479507446, -1.3740559816360474, 0.08886978775262833 ], [ 0.17150026559829712, 0.6702015399932861, 0.3038884997367859 ], [ 0.9785425066947937, -1.291258692741394, 2.0662217140197754 ], [ 1.6580140590667725, -1.3276058435440063, 0.8631399273872375 ], [ -0.14869415760040283, -0.13811850547790527, 1.1515883207321167 ], [ -0.3634263873100281, -0.30695468187332153, -0.3473511338233948 ], [ -0.4680834412574768, 0.057538289576768875, 0.5083422660827637 ], [ -0.6243816018104553, 0.6747553944587708, -0.49251189827919006 ], [ -0.14274118840694427, 0.05916620045900345, 0.8235393166542053 ], [ -1.1454545259475708, 0.30120304226875305, -1.1556824445724487 ] ]
[ [ -10.358857154846191, -1.8849190473556519, -0.16706499457359314 ], [ -1.8849190473556519, -3.1462268829345703, -1.6125500202178955 ], [ -0.16706599295139313, -1.6125500202178955, -10.107056617736816 ] ]
true
null
null
null
null
null
2.910676
1.341829
null
CO_1621435522750168944656888
1621435522750168944656888781312687065071777953416831907072274788073164472673392210414343191359689329301745620197669207005170374219007317201264515355822747
171671853966995391436232303720385823763030211099355426660776811858417625959881517944161547402793088363809584960999658033444297782789761957060538070813636
[ [ 2.7849280834198, -4.823637008666992, 0 ], [ 2.7849280834198, 4.823637008666992, 0 ], [ 0, 0, 17.930734634399414 ] ]
[ [ 2.843168020248413, -4.687295913696289, 13.463329315185547 ], [ 1.5687229633331299, 2.3834280967712402, 4.533594131469727 ], [ 4.182271957397461, -2.2363109588623047, 13.569366455078125 ], [ 1.4151649475097656, -2.2988009452819824, 4.602056980133057 ], [ 1.4769699573516846, -2.393850088119507, 13.476051330566406 ], [ 2.8888750076293945, 0.09534899890422821, 4.513029098510742 ], [ 2.837846040725708, 0.08793199807405472, 13.501029968261719 ], [ 1.3240289688110352, -0.7871479988098145, 6.781562805175781 ], [ 1.3897819519042969, -0.77183997631073, 15.718061447143555 ], [ 2.814030885696411, 1.4735829830169678, 6.811616897583008 ], [ 2.828886032104492, 1.647596001625061, 15.795364379882812 ], [ 2.9229769706726074, -3.1258649826049805, 6.732577800750732 ], [ 2.887737989425659, -3.2145180702209473, 15.680089950561523 ], [ 4.282307147979736, -0.8020989894866943, 6.7604451179504395 ], [ 4.284665107727051, -0.7603240013122559, 15.724777221679688 ], [ 2.789544105529785, -4.621416091918945, 0.1235169991850853 ], [ 0.05976499989628792, 0.020573999732732773, 8.856565475463867 ], [ 1.4272550344467163, 2.3852789402008057, 0.15627099573612213 ], [ 4.123651027679443, -2.4289259910583496, 9.032195091247559 ], [ 1.5146939754486084, -2.460153102874756, 0.1592389941215515 ], [ 4.13069486618042, 2.4319911003112793, 9.05277156829834 ], [ 2.770098924636841, 0.10175000131130219, 0.03663000091910362 ], [ 2.822556972503662, -0.05124500021338463, 8.973363876342773 ], [ 1.347128987312317, 0.9570649862289429, 2.2168490886688232 ], [ 1.3339259624481201, 0.9637929797172546, 11.196297645568848 ], [ 2.8726000785827637, 3.3508760929107666, 2.2075979709625244 ], [ 2.8665831089019775, 3.2933781147003174, 11.287185668945312 ], [ 2.8537158966064453, -1.4930720329284668, 2.2978780269622803 ], [ 2.846489906311035, -1.5548919439315796, 11.294816017150879 ], [ 4.224259853363037, 0.8818749785423279, 2.3077991008758545 ], [ 4.265993118286133, 0.815904974937439, 11.305061340332031 ] ]
[ true, true, true ]
Re31
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
31
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_1_mp-1186901_vacancies_Vac_0_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9539/MD_8072777543375650454349539.json
null
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4327619388554074610247347
4327619388554074610247347261938158313784660991532958487613689980017416692566815804830763656097052767473244946255705409968840476990011128973065861668099161
2025-04-16T21:38:17
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-289.981018
[ [ -0.3824935257434845, 1.6449650526046753, 1.1073967218399048 ], [ -1.737545132637024, -0.6472676396369934, 0.1972193419933319 ], [ -0.5148160457611084, -2.09621262550354, 1.6906424760818481 ], [ 0.7269988656044006, 0.7913078665733337, -0.2132786214351654 ], [ -1.0609240531921387, 0.6848631501197815, -1.2397866249084473 ], [ -1.232775092124939, 0.898375928401947, -0.6317120790481567 ], [ 0.15349102020263672, -0.8310564160346985, -0.06551308929920197 ], [ -1.5844907760620117, 1.3146127462387085, 4.5188188552856445 ], [ -0.7602353692054749, 2.394481897354126, -1.8513810634613037 ], [ -0.08365719765424728, 3.0367119312286377, 1.0483968257904053 ], [ 0.47054916620254517, -1.305368185043335, 2.8363077640533447 ], [ 1.3912346363067627, 0.5255315899848938, 1.530722737312317 ], [ -1.0023399591445923, -0.13027353584766388, -2.090958595275879 ], [ -0.5589975118637085, -1.8104333877563477, -0.11048419028520584 ], [ -0.49236443638801575, 2.4680776596069336, 2.0528757572174072 ], [ 0.38114747405052185, -3.341837167739868, 0.17684654891490936 ], [ 2.4520325660705566, 2.0242292881011963, -0.2838532626628876 ], [ -3.613466739654541, 4.3720808029174805, -0.13793154060840607 ], [ -0.3343903720378876, -1.398197889328003, -4.17697811126709 ], [ -3.041364908218384, 1.329837441444397, -1.1991313695907593 ], [ 1.0423582792282104, -1.8891679048538208, -1.2528043985366821 ], [ 0.200539231300354, -1.1929105520248413, 1.0348008871078491 ], [ -1.1726202964782715, 1.5773624181747437, 1.0342543125152588 ], [ 0.30073240399360657, -1.213152289390564, 0.9068356156349182 ], [ 3.435924768447876, -3.0929126739501953, -0.4179479479789734 ], [ 3.189622640609741, -1.0638039112091064, 1.1606907844543457 ], [ -0.3019329607486725, 0.9660638570785522, -1.7723320722579956 ], [ -0.6296685338020325, -0.7034872174263, 0.6076201796531677 ], [ -0.07636678963899612, -0.5901258587837219, -2.767706871032715 ], [ 1.3465149402618408, 0.5762616991996765, 0.639793336391449 ], [ 2.3182308673858643, -4.287958145141602, -0.052552659064531326 ], [ 1.170649528503418, 0.9893185496330261, -2.2787389755249023 ] ]
[ [ 619.2501220703125, -2.7524731159210205, 2.6156539916992188 ], [ -2.7524731159210205, 615.9400634765625, -4.28061580657959 ], [ 2.6156539916992188, -4.28061580657959, 606.0078735351562 ] ]
true
null
null
null
null
null
5.673734
2.734244
null
CO_1130504891180900244372507
11305048911809002443725075648561091101606503086696419536192949398120836748694821492985354567338617258693647125599325273786615343469804542915104677519108423
13355798778344269756391756376022250079855075081360437823085678887475649214480672499918751540355395114559636281254473475264307500640455920905147853965129673
[ [ 7.826389789581299, 0, 0 ], [ 0, 7.826389789581299, 0 ], [ 0, 0, 5.47847318649292 ] ]
[ [ 7.709136962890625, 2.034919023513794, 2.2428839206695557 ], [ 0.015050999820232391, 2.0519440174102783, 4.9309868812561035 ], [ 7.794295787811279, 5.980988025665283, 2.218764066696167 ], [ 7.703464984893799, 5.948428153991699, 4.954244136810303 ], [ 3.9183719158172607, 1.88264799118042, 2.3214809894561768 ], [ 3.821729898452759, 1.9147900342941284, 4.99894905090332 ], [ 3.802902936935425, 5.888407230377197, 2.163451910018921 ], [ 3.9319310188293457, 5.778271198272705, 4.970362186431885 ], [ 0.09669200330972672, 0.054409001022577286, 0.912913978099823 ], [ 0.06458800286054611, 0.01356200035661459, 3.6085119247436523 ], [ 0.031543001532554626, 4.038012981414795, 0.7744110226631165 ], [ 0.0316540002822876, 4.021036148071289, 3.563452959060669 ], [ 4.001086235046387, 7.815745830535889, 0.9082270264625549 ], [ 4.0185651779174805, 7.773234844207764, 3.685020923614502 ], [ 3.9687249660491943, 3.7695610523223877, 0.8810650110244751 ], [ 3.9320740699768066, 3.9741649627685547, 3.5470991134643555 ], [ 1.8272089958190918, 1.950273036956787, 0.9459199905395508 ], [ 1.980733036994934, 2.005146026611328, 3.5690810680389404 ], [ 1.8887790441513062, 6.019659042358398, 0.915024995803833 ], [ 1.983504056930542, 5.885118007659912, 3.7198269367218018 ], [ 5.802106857299805, 1.869644045829773, 0.8615589737892151 ], [ 5.813561916351318, 1.8542490005493164, 3.6795690059661865 ], [ 5.832254886627197, 5.702570915222168, 0.902899980545044 ], [ 5.7718071937561035, 5.7916741371154785, 3.5306360721588135 ], [ 1.9994020462036133, 0.09392400085926056, 2.324652910232544 ], [ 1.961521029472351, 0.12562599778175354, 4.942347049713135 ], [ 1.9717910289764404, 3.981384038925171, 2.229640007019043 ], [ 2.0398690700531006, 3.936800956726074, 5.025166988372803 ], [ 5.954676151275635, 7.767088890075684, 2.2975659370422363 ], [ 5.9524030685424805, 7.663955211639404, 5.028946876525879 ], [ 5.9014201164245605, 3.83807110786438, 2.2705368995666504 ], [ 5.873013019561768, 3.7969350814819336, 4.991485118865967 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter1_3_mp-8642_elastic_B222_dist03_5_875_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4333120926101567306474906
4333120926101567306474906284190644317140773613632246077038068738653625635499645696182808613082955960667765812936710285002357307549107102732059895209360754
2025-04-16T21:30:02
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-93.994186
[ [ 2.107292652130127, -0.4010603129863739, -0.8070884346961975 ], [ -0.4529948830604553, 0.16497789323329926, 0.4029114246368408 ], [ -0.29965606331825256, -0.3274865746498108, -0.4174295961856842 ], [ -0.41418522596359253, 0.1919768750667572, -0.9284547567367554 ], [ -0.3450993597507477, -0.12690891325473785, 0.2153264284133911 ], [ -2.0893819332122803, 1.2278331518173218, 1.0404499769210815 ], [ 0.1201934665441513, -0.8896446824073792, 1.1698720455169678 ], [ 1.3739171028137207, 0.1602390855550766, -0.6753376722335815 ] ]
[ [ -15.070212364196777, 2.677687883377075, -6.213849067687988 ], [ 2.677687883377075, -9.748952865600586, 0.2366729974746704 ], [ -6.213849067687988, 0.2366729974746704, -18.71446990966797 ] ]
true
null
null
null
null
null
2.637352
1.330193
null
CO_1275832954932150179844957
1275832954932150179844957649909559089205205703841241486703570857464083556968639216365964665773673812185729813880196365002713185107347266387340894698906607
8890405990341597303668521679343043790359173495317330245663239759171421690843441197398226958643947686472502173324730386853515049798769086446319083304682228
[ [ 5.154942035675049, 0, 0 ], [ 0, 5.3819169998168945, 0 ], [ 0, -1.481261968612671, 4.937539100646973 ] ]
[ [ 0.592182993888855, 1.7243109941482544, 3.4251279830932617 ], [ 2.0404109954833984, 1.6481330394744873, 0.5911499857902527 ], [ 1.800907015800476, 4.246549129486084, 0.9605380296707153 ], [ 0.7960450053215027, -0.9390100240707397, 3.5227370262145996 ], [ 4.545403957366943, 2.9743900299072266, 0.8833739757537842 ], [ 3.5081520080566406, 2.572956085205078, 3.122281074523926 ], [ 3.2533650398254395, 0.12083899974822998, 2.8830220699310303 ], [ 4.083296775817871, 0.14380599558353424, 0.4118970036506653 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_9_875_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3322/MD_8097482567437995173613322.json
null
{"temperature": 875, "hash": "8097482567437995173613322480593986846119641198399223100370858205667099551730242266569335513481090980394666352700618761745872727018682966429311940400916459", "id": "MD_8097482567437995173613322"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4325354452143352122383485
4325354452143352122383485004115593233357549025210873241655565403381189870549219003399165082121940853839578308997504198375332907869922496262178994243008765
2025-04-16T15:45:17
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-380.679382
[ [ 0.5664749145507812, -0.9363415837287903, 0.2093496471643448 ], [ -0.710936427116394, 0.4846022427082062, -0.31011319160461426 ], [ 0.47913938760757446, -0.394856333732605, -0.4509231746196747 ], [ 0.4729216694831848, -0.11113955080509186, -0.6193774938583374 ], [ -0.7275722622871399, 0.7029601335525513, 0.20435750484466553 ], [ 0.1338832974433899, -0.368014395236969, -0.0736001580953598 ], [ -0.13641798496246338, 0.11083474010229111, 0.30820050835609436 ], [ 0.01655508019030094, 0.1895882785320282, -0.45554104447364807 ], [ 0.37988731265068054, 0.01995410956442356, -0.001998899970203638 ], [ 0.2316116839647293, 0.22660857439041138, 0.36865633726119995 ], [ 0.14881248772144318, -0.05427365005016327, -0.8357400298118591 ], [ -0.5563715100288391, -0.8444740176200867, 0.1183258593082428 ], [ -0.3766927719116211, 0.5460089445114136, 0.6379446983337402 ], [ 0.1876991093158722, 0.5824317336082458, -0.34888550639152527 ], [ -0.4245358407497406, 0.04416240006685257, 0.17419707775115967 ], [ -0.3697670102119446, -1.5514514446258545, -0.6449834108352661 ], [ -0.8379870057106018, -0.05212761089205742, 0.8241820931434631 ], [ 0.4007902443408966, 1.4556487798690796, -0.3957503139972687 ], [ 0.768833339214325, 0.5179325342178345, -0.9861542582511902 ], [ -0.5046020150184631, 1.0206646919250488, -0.13238225877285004 ], [ -0.0817607194185257, -0.6124454736709595, -0.5379539132118225 ], [ 0.6748425364494324, -0.7199076414108276, 0.5568780303001404 ], [ 0.5745540857315063, 0.6392675638198853, -0.03511444851756096 ], [ 0.6654322147369385, -1.1932957172393799, 1.2847204208374023 ], [ 0.9638960361480713, -1.258097529411316, 0.9022124409675598 ], [ 0.03163599967956543, 0.32228800654411316, 0.5567126870155334 ], [ 0.10060010850429535, -0.027312159538269043, 0.011027419939637184 ], [ -0.44945386052131653, 0.33254602551460266, 0.23679204285144806 ], [ -0.37364521622657776, 0.8458876013755798, -0.10547620058059692 ], [ -0.22178129851818085, -0.09054814279079437, 0.6318202018737793 ], [ -1.0260738134384155, 0.17293907701969147, -1.0914528369903564 ] ]
[ [ -14.498458862304688, -0.467602014541626, 0.015351999551057816 ], [ -0.467602014541626, -10.503042221069336, -1.0817879438400269 ], [ 0.015351999551057816, -1.0817879438400269, -16.301538467407227 ] ]
true
null
null
null
null
null
1.875436
0.923475
null
CO_1475442127475622134271219
1475442127475622134271219346287939428850924562774450751134275434689693723514233076080369382804416530820119847811625173873761393996128714496080456533300578
12977156333387536928152616951538366819953340612773316704076115888509602585804989081323600898123337838119180532924031456415648762545109220573950689583594800
[ [ 2.7849280834198, -4.823637008666992, 0 ], [ 2.7849280834198, 4.823637008666992, 0 ], [ 0, 0, 17.930734634399414 ] ]
[ [ 2.824733018875122, -4.7013092041015625, 13.485947608947754 ], [ 1.5324130058288574, 2.3999199867248535, 4.540099143981934 ], [ 4.221452236175537, -2.292426109313965, 13.5499267578125 ], [ 1.4061579704284668, -2.329906940460205, 4.597652912139893 ], [ 1.4711060523986816, -2.384453058242798, 13.486079216003418 ], [ 2.8402600288391113, 0.05641400068998337, 4.537508964538574 ], [ 2.815392017364502, 0.06319600343704224, 13.48858642578125 ], [ 1.3793989419937134, -0.7646160125732422, 6.767245769500732 ], [ 1.4238660335540771, -0.7640489935874939, 15.727670669555664 ], [ 2.843240976333618, 1.5754859447479248, 6.795162200927734 ], [ 2.834322929382324, 1.6698960065841675, 15.792424201965332 ], [ 2.8809220790863037, -3.1332449913024902, 6.732472896575928 ], [ 2.8639209270477295, -3.191632032394409, 15.69665241241455 ], [ 4.240694999694824, -0.8049060106277466, 6.769242763519287 ], [ 4.2461981773376465, -0.7346410155296326, 15.7349853515625 ], [ 2.8329789638519287, -4.6718549728393555, 0.08725599944591522 ], [ 0.07299400120973587, 0.04919400066137314, 8.938326835632324 ], [ 1.4202330112457275, 2.42305588722229, 0.11088699847459793 ], [ 4.164400100708008, -2.412297010421753, 9.047088623046875 ], [ 1.4661109447479248, -2.412105083465576, 0.11316099762916565 ], [ 1.402042031288147, -2.3554580211639404, 9.05749797821045 ], [ 2.7775330543518066, 0.07412700355052948, 0.018512999638915062 ], [ 2.800304889678955, -0.02326500043272972, 8.980744361877441 ], [ 1.363976001739502, 0.9401879906654358, 2.228256940841675 ], [ 1.3943639993667603, 0.9402509927749634, 11.20400619506836 ], [ 2.850200891494751, 3.303378105163574, 2.254098892211914 ], [ 2.835963010787964, 3.274661064147949, 11.265276908874512 ], [ 2.8460938930511475, -1.5201489925384521, 2.3014519214630127 ], [ 2.8368709087371826, -1.585387945175171, 11.27369213104248 ], [ 4.244509220123291, 0.8701500296592712, 2.27520489692688 ], [ 4.278810977935791, 0.8207690119743347, 11.309865951538086 ] ]
[ true, true, true ]
Re31
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
31
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_1_mp-1186901_vacancies_Vac_0_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9539/MD_8072777543375650454349539.json
null
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4313544915051574283736319
4313544915051574283736319490979241883483955086736205661727432530808089393788018051586743938655537389855762624184292349681882351291925064844234734384081339
2025-04-16T17:20:02
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-138.899811
[ [ 2.722062110900879, -0.5169649720191956, -2.7351162433624268 ], [ 9.231254577636719, 2.269373893737793, -0.7201093435287476 ], [ -0.6139203310012817, 5.154517650604248, 1.925728678703308 ], [ -2.1821839809417725, -2.484786033630371, -3.038625955581665 ], [ -8.290844917297363, 0.3976055979728699, 1.7086191177368164 ], [ -4.37473726272583, 1.5039643049240112, 6.623736381530762 ], [ 2.700347900390625, -1.379307508468628, -7.123945713043213 ], [ 3.7712831497192383, 3.7725231647491455, 0.4648255705833435 ], [ -4.3230438232421875, -0.03725564107298851, 1.2708313465118408 ], [ 4.27915096282959, 2.8040058612823486, -0.9761136174201965 ], [ 1.4339885711669922, -2.7530574798583984, -1.3054341077804565 ], [ -2.7402760982513428, -3.3227031230926514, 0.6861166954040527 ], [ 5.484065532684326, -3.7304065227508545, 3.3811984062194824 ], [ 5.20001220703125, -3.229243755340576, -0.1761648803949356 ], [ -7.798704147338867, 3.269813299179077, 0.8995241522789001 ], [ -4.49846076965332, -1.718316674232483, -0.8850467801094055 ] ]
[ [ 330.75634765625, 21.60006332397461, 26.135963439941406 ], [ 21.60006332397461, 312.45330810546875, 13.546396255493164 ], [ 26.135963439941406, 13.546396255493164, 323.6915588378906 ] ]
true
null
null
null
null
null
9.533345
6.094787
null
CO_4105999379549889564698967
4105999379549889564698967708323675059607773072390798571293276483249173560121625250744748222596296948750664673635462978536221963602212033746977573553542982
5980616980292390384378531419972367760977164451587986722560411228275329245204657832171167412864919610741356202309362457323999111600307572093010594634970815
[ [ 4.36461877822876, 0, 0 ], [ -0.8305169939994812, 4.284873962402344, 0 ], [ 0, 0, 8.942813873291016 ] ]
[ [ 0.49129000306129456, 2.854072093963623, 3.8029370307922363 ], [ 2.57157301902771, 0.46887001395225525, 0.22937500476837158 ], [ 2.739414930343628, 1.8939019441604614, 4.0696120262146 ], [ 3.0772669315338135, 2.8255600929260254, 8.264012336730957 ], [ 1.763988971710205, 0.71042799949646, 2.517997980117798 ], [ 3.8884060382843018, 0.773826003074646, 7.009745121002197 ], [ 3.0032100677490234, 4.178053855895996, 3.1142311096191406 ], [ 0.727990984916687, 3.9913060665130615, 7.35766077041626 ], [ 0.9451379776000977, 1.9686540365219116, 8.628135681152344 ], [ 0.5218650102615356, 0.7032939791679382, 4.849171161651611 ], [ 1.5723140239715576, 2.93381404876709, 1.722991943359375 ], [ -0.558879017829895, 2.9028189182281494, 5.907638072967529 ], [ 3.674992084503174, 2.0160210132598877, 1.6421550512313843 ], [ 1.5879759788513184, 2.056580066680908, 6.371779918670654 ], [ -0.2946079969406128, 4.140841007232666, 0.8094260096549988 ], [ 1.9247759580612183, 4.1458258628845215, 5.245629787445068 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_elastic_B222_dist03_3_3500_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4306280779559776639973021
4306280779559776639973021066992234225085493663260769884447296010805480512114553799658611170877331346412281952283619362240371589067293814370940814926107933
2025-04-16T21:43:25
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-181.520706
[ [ -35.88363265991211, 0.46629348397254944, 0.38640689849853516 ], [ -0.21116110682487488, 0.18274347484111786, 0.4319084584712982 ], [ 29.088565826416016, 0.022634420543909073, 0.2862154543399811 ], [ 0.20403169095516205, 0.4774872660636902, 0.2880832254886627 ], [ -0.004579070024192333, -2.562196731567383, 0.03594014048576355 ], [ 0.30759671330451965, -1.7525691986083984, 5.302910327911377 ], [ 0.06534606218338013, 3.168027877807617, 0.00297688995487988 ], [ -0.49495139718055725, -0.7147406935691833, 2.1045563220977783 ], [ 0.12774069607257843, -0.25160372257232666, -0.0028077499009668827 ], [ -0.05455027148127556, 0.2856757640838623, -0.4338752329349518 ], [ 0.11240167915821075, -0.08506707102060318, -0.033451590687036514 ], [ 0.055886030197143555, 0.4965944290161133, -0.258216917514801 ], [ -0.024715129286050797, 0.16765578091144562, -0.023164110258221626 ], [ 0.39583560824394226, -1.7961541414260864, -5.457137584686279 ], [ 0.025292329490184784, 0.0747355967760086, 0.03245550021529198 ], [ -0.5576196908950806, -0.9197536110877991, -2.2149553298950195 ], [ 6.848464012145996, 2.7402572631835938, -0.4478209912776947 ] ]
[ [ 162.1165313720703, -0.03970399871468544, -0.025453999638557434 ], [ -0.03970399871468544, 41.197444915771484, 0.3199880123138428 ], [ -0.025453999638557434, 0.3199880123138428, 29.11787223815918 ] ]
true
null
null
null
null
null
35.888742
5.70987
null
CO_6435029143276436905438982
6435029143276436905438982708147701602386684546073284235229573081777888130433996593625031087134639063089315718447100163445884517779724372904193057307764581
205547009290783246501843163963374107662333829357501124342421673282151700988892383604996897879083966971487467014379909981022287011661638679603300424204126
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 5.088870048522949, 0.003938000183552504, 8.998991012573242 ], [ 0.003998999949544668, 1.6036039590835571, 2.2521181106567383 ], [ 2.8175089359283447, 0.005421999841928482, 0.0031930000986903906 ], [ 2.779489040374756, 1.608821988105774, 2.2523410320281982 ], [ 4.172300815582275, 2.4006218910217285, 8.999177932739258 ], [ -1.3851289749145508, 4.013637065887451, 2.2566919326782227 ], [ 1.392158031463623, 2.4151360988616943, 0.0007200000109151006 ], [ 1.383834958076477, 4.008848190307617, 2.2551000118255615 ], [ 2.7764410972595215, 4.814219951629639, 4.499589920043945 ], [ -0.003223000094294548, 1.5970350503921509, 6.749122142791748 ], [ -0.001108999946154654, 4.813241958618164, 4.502297878265381 ], [ 2.784043073654175, 1.6084480285644531, 6.7497968673706055 ], [ -1.3878220319747925, 2.4047069549560547, 4.497539043426514 ], [ -1.3860410451889038, 4.008366107940674, 6.741639137268066 ], [ 1.3930649757385254, 2.4055678844451904, 4.499352931976318 ], [ 1.3854739665985107, 4.018319129943848, 6.751500129699707 ], [ 1.1161400079727173, 0.000944000028539449, 8.990825653076172 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_0_mp-8_interstitials_HCP2_crowdionB_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4306725453136242345447105
4306725453136242345447105777876101959888793035108318770487604341923523948224644342875220144224796757087898883045086730574585335756513814645919805736994438
2025-04-16T21:38:17
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-200.076111
[ [ -1.3876539468765259, -0.38871100544929504, 0.3590635359287262 ], [ 0.7777495384216309, 0.3638692796230316, 2.521717071533203 ], [ 1.1986618041992188, 2.391401529312134, -0.8646253347396851 ], [ 1.172074794769287, -1.6230945587158203, -0.896054208278656 ], [ 0.17734967172145844, -1.2238069772720337, -0.5841089487075806 ], [ -2.4612371921539307, 0.8193966746330261, 0.769692063331604 ], [ 0.13448622822761536, -2.5543806552886963, 0.8993070125579834 ], [ -0.09305345267057419, 0.07732369005680084, 0.48512712121009827 ], [ 0.1362210363149643, 0.2251134067773819, -0.35584989190101624 ], [ 2.39052414894104, 1.5025254487991333, -2.999288558959961 ], [ -1.7495183944702148, 0.5339816212654114, 0.5213189125061035 ], [ -0.4292757213115692, -0.36435049772262573, -0.6541427373886108 ], [ -0.4067195653915405, 0.48302701115608215, -1.6329232454299927 ], [ 0.6750447154045105, 1.2625986337661743, -1.0468720197677612 ], [ -0.13514095544815063, -2.3740947246551514, 3.818101167678833 ], [ 0.3988810181617737, 1.120910406112671, -0.7125178575515747 ], [ -0.39846915006637573, -0.2518332898616791, 0.3721601366996765 ] ]
[ [ 3.457948923110962, -4.199243068695068, 0.6514109969139099 ], [ -4.199243068695068, -0.6072970032691956, 6.078872203826904 ], [ 0.6514109969139099, 6.078872203826904, 6.120769023895264 ] ]
true
null
null
null
null
null
4.498054
1.986781
null
CO_7817058602254639947017583
7817058602254639947017583275676062613998826050413491045519813190208980339151870346201658034822902049655447466819722266179139337776112940599773717809417796
11774841458782641514237528255992937676170138067103561128931927841685096491256217673549098675928968511848196241348212740243708736325809444046906858062770524
[ [ 5.802454948425293, 0, 0 ], [ -2.9012279510498047, 5.025074005126953, 0 ], [ 0, 0, 9.392463684082031 ] ]
[ [ 3.115453004837036, 1.4787670373916626, 7.953458786010742 ], [ 1.4133249521255493, 3.9548559188842773, 2.7941370010375977 ], [ 2.908358097076416, 4.369801044464111, 0.568569004535675 ], [ 0.10790099948644638, 1.4712289571762085, 2.8240180015563965 ], [ 1.5482449531555176, 2.205573081970215, 0.7744809985160828 ], [ 0.48520800471305847, 4.689564228057861, 0.3914799988269806 ], [ -1.2225830554962158, 2.4801690578460693, 0.4812520146369934 ], [ -1.2394150495529175, 4.511138916015625, 2.3763070106506348 ], [ 2.992072105407715, 0.0024300001095980406, 5.1849141120910645 ], [ 4.746097087860107, 1.2125500440597534, 6.324385166168213 ], [ 3.1007208824157715, 4.545230865478516, 4.961194038391113 ], [ 0.6084139943122864, 0.9402040243148804, 8.08202075958252 ], [ 1.678534984588623, 2.159723997116089, 5.4051618576049805 ], [ 1.4577929973602295, 3.5654358863830566, 7.57131814956665 ], [ -0.9476019740104675, 3.024704933166504, 4.24055290222168 ], [ -1.1204110383987427, 3.631251096725464, 7.614009857177734 ], [ 3.2208969593048096, 1.5763169527053833, 2.7047529220581055 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_interstitials_HCP2_crowdion_875_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4312133796426265196086324
4312133796426265196086324241214563287178878908753548431026099362304158267578710887096450149852749823867831315772511557063972744162941051136473483837620729
2025-04-16T19:57:47
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-381.508118
[ [ -1.7393989562988281, 0.8957899808883667, 2.2111151218414307 ], [ -0.799176037311554, -0.21058687567710876, -1.5218790769577026 ], [ 1.778465747833252, 0.3965738117694855, -0.9351699352264404 ], [ -0.28237107396125793, -0.4458562731742859, -0.05720815062522888 ], [ 0.43554747104644775, -1.8721901178359985, 0.18655717372894287 ], [ -0.6093149781227112, -0.11919361352920532, 0.7450319528579712 ], [ -0.8731516599655151, 0.1813841313123703, 0.45940178632736206 ], [ 0.32911625504493713, -0.6837916970252991, -0.09126436710357666 ], [ -1.717269778251648, -0.07727594673633575, 1.3220596313476562 ], [ 0.7407674789428711, 0.636110782623291, 0.0404493510723114 ], [ 0.7622131705284119, 0.3081282675266266, 0.8882388472557068 ], [ -0.7634183168411255, -0.13666385412216187, -0.5369821786880493 ], [ 0.5637795925140381, 0.13440221548080444, 0.7907370924949646 ], [ -0.5411306023597717, 0.9644619226455688, -1.1675225496292114 ], [ -1.44231116771698, -0.34746652841567993, -0.4626685082912445 ], [ -0.9877786040306091, 0.35156112909317017, 0.6779940128326416 ], [ 2.0210139751434326, 0.6715287566184998, 1.1864982843399048 ], [ -0.6723238229751587, 0.14005887508392334, -1.2222318649291992 ], [ 1.6026477813720703, -0.8213121294975281, 0.8905981779098511 ], [ -0.4179862141609192, -0.25116151571273804, 1.109418511390686 ], [ 0.8221039175987244, -1.1698793172836304, -1.0199958086013794 ], [ 0.27111151814460754, -0.34995096921920776, -0.13193683326244354 ], [ -0.8637941479682922, 0.37527263164520264, -0.9478416442871094 ], [ 0.7973787784576416, 0.7921521067619324, -0.44143015146255493 ], [ 2.1571571826934814, -0.5866624712944031, 1.160138487815857 ], [ 0.44469934701919556, -0.27267390489578247, -1.1418216228485107 ], [ -0.7854491472244263, -0.08397757261991501, -0.6404922604560852 ], [ 0.039290908724069595, 0.7163344621658325, -0.6893490552902222 ], [ -0.687466025352478, 0.30821070075035095, 0.1594053953886032 ], [ 0.3410792946815491, 0.3652626872062683, -1.2177070379257202 ], [ -0.35776689648628235, 1.567813754081726, -0.614848792552948 ], [ 0.43345144391059875, -1.3764779567718506, 1.0125178098678589 ] ]
[ [ 127.32422637939453, -64.95612335205078, 4.3737101554870605 ], [ -64.95612335205078, -7.408271789550781, 1.2121310234069824 ], [ 4.3737101554870605, 1.2121310234069824, 22.197202682495117 ] ]
true
null
null
null
null
null
2.952453
1.431309
null
CO_1199580779754400871513324
11995807797544008715133247855915878968428187035317354605686229997693903106266108443262756431821807987990030576870283746301908784695226357408021058728428987
4150875848126060872867342826908892633138498674002834952441276598628862321312395198861413950418081163452816184279397060797542132822674397789291077130843626
[ [ 8.170990943908691, 0, 0 ], [ -2.248897075653076, 7.496322154998779, 0 ], [ 0, 0, 7.826389789581299 ] ]
[ [ 1.8829419612884521, 1.1302160024642944, 1.7326960563659668 ], [ 1.909289002418518, 1.5489510297775269, 5.9584269523620605 ], [ 0.7063800096511841, 5.255970001220703, 2.008671998977661 ], [ 0.847012996673584, 5.10407018661499, 5.70375919342041 ], [ 5.36231803894043, 3.181718111038208, 2.021919012069702 ], [ 5.409386157989502, 3.099189043045044, 5.651459217071533 ], [ 4.2832159996032715, 6.896304130554199, 1.7631399631500244 ], [ 4.170536994934082, 6.823541164398193, 6.034029006958008 ], [ 0.12295600026845932, 6.730833053588867, 7.489880084991455 ], [ 0.1507979929447174, 6.996609210968018, 4.040152072906494 ], [ 1.1525479555130005, 3.182543992996216, 0.1664379984140396 ], [ 1.3851189613342285, 3.146285057067871, 3.8267829418182373 ], [ 5.945359230041504, 1.418624997138977, 7.752755165100098 ], [ 5.907980918884277, 0.954023003578186, 4.003719806671143 ], [ 4.825774192810059, 4.9396138191223145, 0.0004569999873638153 ], [ 4.899251937866211, 5.0851898193359375, 3.8695530891418457 ], [ 3.532028913497925, 2.375507116317749, 7.74693489074707 ], [ 3.6555609703063965, 2.1486480236053467, 4.011514186859131 ], [ 2.4316279888153076, 6.0602898597717285, 0.019675999879837036 ], [ 2.568237066268921, 6.127624988555908, 3.7959249019622803 ], [ -1.1031529903411865, 4.2186479568481445, 0.2881999909877777 ], [ -0.9541460275650024, 4.04968786239624, 3.7601029872894287 ], [ 0.15625999867916107, 0.3739889860153198, 7.704113960266113 ], [ 0.054450999945402145, 0.3472119867801666, 4.201274871826172 ], [ 4.102849960327148, 0.4685870110988617, 1.8026310205459595 ], [ 4.180641174316406, 0.49873799085617065, 6.029926776885986 ], [ 3.1016969680786133, 4.272571086883545, 2.0106201171875 ], [ 3.0553760528564453, 4.0654778480529785, 5.948051929473877 ], [ -0.5357660055160522, 1.8745299577713013, 2.0339300632476807 ], [ -0.3879370093345642, 2.62562894821167, 6.04823112487793 ], [ -1.5553959608078003, 6.170642852783203, 2.055408000946045 ], [ -1.697337031364441, 5.77117395401001, 5.741846084594727 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter1_3_mp-8642_elastic_B222_dist03_7_875_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4312389141822309138803527
4312389141822309138803527593103859359558065266025948442825444889385615120573183568962296056249220848188730611321589401741282374289636780923868697429748718
2025-04-16T21:21:56
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-180.677658
[ [ 1.644454836845398, 0.9527065753936768, -0.5870391726493835 ], [ 2.9932878017425537, -1.8743189573287964, -0.4729050397872925 ], [ -1.4498622417449951, -0.29599225521087646, -1.7196861505508423 ], [ -3.632063388824463, -2.2240490913391113, -0.44232094287872314 ], [ -0.4780293405056, 0.5183116793632507, 1.4388618469238281 ], [ 0.47857531905174255, 2.8522987365722656, -0.2557661831378937 ], [ 1.1417677402496338, 0.4036378264427185, 0.009321169927716255 ], [ 0.9635677337646484, 0.952463686466217, -0.7995901107788086 ], [ 0.36928215622901917, -0.7227070927619934, -1.0067607164382935 ], [ -2.676819086074829, 0.10874401032924652, 0.5340642929077148 ], [ -0.5436722636222839, 0.3808839023113251, 0.8363192677497864 ], [ 0.7029935121536255, -1.1346890926361084, -0.21460312604904175 ], [ -0.5717597603797913, 1.0154945850372314, 1.4855631589889526 ], [ 1.0581891536712646, -1.016906976699829, 1.353559970855713 ], [ 0.0002909099857788533, 0.08417297899723053, -0.15904326736927032 ] ]
[ [ 0.7371309995651245, -0.3101859986782074, 0.8901680111885071 ], [ -0.3101859986782074, 3.3165740966796875, 1.5593140125274658 ], [ 0.8901680111885071, 1.5593140125274658, -4.278666019439697 ] ]
true
null
null
null
null
null
4.281813
1.99347
null
CO_1105001620483869309580493
11050016204838693095804934717902713390973246633237412597101427576270692638256978309501045858585898134286392005919218196842594894142373117422353624983224821
4156997499613038748841169889883137228660239729880350461451926377248362027308675575266065901067423352032235409744383777130953275318974091287839091744682983
[ [ 2.781049966812134, -4.816919803619385, 0 ], [ 2.781049966812134, 4.816919803619385, 0 ], [ 0, 0, 8.994272232055664 ] ]
[ [ 1.2688419818878174, -0.8201119899749756, 7.984818935394287 ], [ 2.7854690551757812, 1.8819329738616943, 3.5366370677948 ], [ 2.9213550090789795, 1.6687250137329102, 8.166085243225098 ], [ 3.2000200748443604, -2.973583936691284, 3.448961019515991 ], [ 2.8936679363250732, -3.2441399097442627, 7.85858678817749 ], [ 4.260375022888184, -0.7420210242271423, 3.438143014907837 ], [ 4.046182155609131, -0.8089150190353394, 7.9410858154296875 ], [ 1.3153769969940186, 0.7795040011405945, 1.3171470165252686 ], [ 1.4639949798583984, 0.9584910273551941, 5.894153118133545 ], [ 3.086993932723999, 3.2653849124908447, 1.2412450313568115 ], [ 2.98628306388855, 3.316045045852661, 5.640964031219482 ], [ 2.8173179626464844, -1.4363900423049927, 1.235895037651062 ], [ 2.8748960494995117, -1.6002000570297241, 5.505990028381348 ], [ 4.167081832885742, 0.8646759986877441, 1.1622099876403809 ], [ 4.219143867492676, 0.8205369710922241, 5.719202995300293 ] ]
[ true, true, true ]
Re15
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
15
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_vacancies_Vac_0_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4319928788646823151185733
4319928788646823151185733473843442890294313469170757887653466526252110370350006586203240845066185920585516930567740486932973670959747026483725456075126187
2025-04-16T16:06:55
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-186.385284
[ [ 0.01567167043685913, -0.8763419389724731, 1.2267528772354126 ], [ -1.4938815832138062, -0.2774902880191803, -0.27860233187675476 ], [ -1.1832791566848755, 0.9741901755332947, 0.9180304408073425 ], [ 1.1201045513153076, 0.14998047053813934, -0.7907321453094482 ], [ 0.3685852587223053, 0.03278360888361931, 0.5159439444541931 ], [ -0.3722432553768158, 0.10642669349908829, -0.3440972566604614 ], [ -0.11885856837034225, -0.3202272951602936, 0.4141157567501068 ], [ 0.4979398846626282, -0.05754774063825607, -0.2683350741863251 ], [ -0.8829229474067688, 0.14994674921035767, 0.4762537181377411 ], [ 1.111393690109253, -0.04600394144654274, -0.46367546916007996 ], [ 0.13484139740467072, 1.562534213066101, 0.32725194096565247 ], [ 0.08220554143190384, 0.04516084864735603, 0.10407228767871857 ], [ 0.1361415684223175, -0.2945578694343567, -1.1015033721923828 ], [ 0.7017367482185364, -0.281393438577652, -1.320366621017456 ], [ 0.981195867061615, -0.718261182308197, -0.03271836042404175 ], [ -1.0985058546066284, -0.14918440580368042, 0.6177089214324951 ] ]
[ [ -20.560937881469727, -2.985513925552368, -0.4882790148258209 ], [ -2.985513925552368, -43.20813751220703, 2.118010997772217 ], [ -0.4882790148258209, 2.118010997772217, -42.87335205078125 ] ]
true
null
null
null
null
null
1.78661
1.099599
null
CO_1231424035541226818084656
12314240355412268180846563740754117913512636060348557078074758952885455586810704045925982991796004625414029967997864940615647726243850083722836140588012168
13360501481671330129227989675505991728114090684769489499289503729732143434658558871019264100687425393291181229992144062999860278748399596777011485223609877
[ [ 2.5307559967041016, -6.261995792388916, 0 ], [ 2.5307559967041016, 6.261995792388916, 0 ], [ 0, 0, 8.994272232055664 ] ]
[ [ 1.4675229787826538, -0.6458740234375, 3.3097140789031982 ], [ 1.6700739860534668, -0.6777660250663757, 7.912896156311035 ], [ 2.9637250900268555, 1.681190013885498, 3.3429739475250244 ], [ 2.7849040031433105, 1.8481190204620361, 7.904202938079834 ], [ 2.6874680519104004, -3.2588250637054443, 3.3538849353790283 ], [ 2.9926910400390625, -3.2565228939056396, 8.076859474182129 ], [ 4.179351806640625, -0.7498469948768616, 3.4023358821868896 ], [ 4.274785995483398, -0.6827899813652039, 7.997068881988525 ], [ 1.5255229473114014, 0.7888020277023315, 1.083961009979248 ], [ 1.4705300331115723, 0.9005470275878906, 5.652622222900391 ], [ 2.640476942062378, 3.2228739261627197, 1.1503130197525024 ], [ 2.7229390144348145, 3.4144840240478516, 5.728745937347412 ], [ 2.8758161067962646, -1.6532529592514038, 1.2964329719543457 ], [ 2.7399649620056152, -1.7627300024032593, 5.851705074310303 ], [ 4.160548210144043, 0.9886980056762695, 1.1521940231323242 ], [ 4.233006954193115, 0.8455470204353333, 5.6050567626953125 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_elastic_B222_dist03_2_37" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4319320006503647939898150
4319320006503647939898150429782682812233626649252315440794499705004844499477202108998357558402372975554324123756594484363310043366935337139076952074273054
2025-04-16T15:43:54
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-195.75354
[ [ -0.4214319586753845, -0.614811897277832, 0.6377606391906738 ], [ -2.1955058574676514, -1.3425917625427246, 2.0724971294403076 ], [ -1.866303563117981, 1.4610700607299805, 1.611268401145935 ], [ -0.34229984879493713, -1.430737853050232, -1.0667935609817505 ], [ -0.13055621087551117, -0.7595511078834534, -0.4657650589942932 ], [ 0.2692422568798065, 1.656388282775879, -0.2802441418170929 ], [ 1.37870454788208, 2.1029036045074463, 1.5246500968933105 ], [ -0.6111156940460205, 1.1503794193267822, 0.12476999312639236 ], [ 0.15957096219062805, 1.4391283988952637, -0.55850750207901 ], [ -0.5714108943939209, 1.3263167142868042, 0.392914742231369 ], [ -0.8419232964515686, -1.3456435203552246, -0.1681617796421051 ], [ 1.3037083148956299, -1.7961463928222656, -1.543946385383606 ], [ 0.7126550078392029, -0.1709713637828827, -0.44104769825935364 ], [ 2.7382547855377197, -0.13681286573410034, -2.1719326972961426 ], [ 1.2846906185150146, -0.7321773767471313, 0.5770249962806702 ], [ -0.8661128282546997, -0.8068285584449768, -0.2445538491010666 ] ]
[ [ 8.554163932800293, 7.631872177124023, -2.492224931716919 ], [ 7.631872177124023, 14.532051086425781, -2.310544013977051 ], [ -2.492224931716919, -2.310544013977051, 13.82336711883545 ] ]
true
null
null
null
null
null
3.49772
1.894816
null
CO_7132369256944088599157530
7132369256944088599157530100620514458443099082357925953539707551972490741429017478218152046050067584584016461359014993144524796365490079178613455142092022
10341417432533114215715695148442907583121122582870853313451919735455404066011499428923896441896074883457126382481857805443100380716111764549070935266486434
[ [ 5.554282188415527, 0, 0 ], [ 2.7771389484405518, 4.810147762298584, 0 ], [ -1.3414219617843628, -2.3234119415283203, 8.942813873291016 ] ]
[ [ 2.7959349155426025, 2.9634580612182617, 3.405205011367798 ], [ 0.13385799527168274, -1.506932020187378, 7.809280872344971 ], [ 4.345713138580322, 0.519553005695343, 3.138267993927002 ], [ 4.165041923522949, 0.8909710049629211, 7.867959022521973 ], [ 5.515368938446045, 3.1105449199676514, 3.3706839084625244 ], [ 2.8470160961151123, -1.8017549514770508, 7.779162883758545 ], [ 1.3238320350646973, 0.5344110131263733, 3.27099609375 ], [ 1.5265940427780151, 0.6820170283317566, 7.910684108734131 ], [ 6.881444931030273, 3.715691089630127, 1.153067946434021 ], [ 4.04030179977417, -0.7978709936141968, 5.504150867462158 ], [ 2.798398971557617, 1.515447974205017, 1.1605550050735474 ], [ 2.4402430057525635, 1.7574390172958374, 5.797533988952637 ], [ 4.073028087615967, 3.930340051651001, 1.1679350137710571 ], [ 1.1074860095977783, -0.7175800204277039, 5.728090763092041 ], [ 5.409797191619873, 1.507025957107544, 0.9870799779891968 ], [ 5.38438606262207, 1.6312350034713745, 5.491848945617676 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_elastic_B222_dist03_11_875_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4320485829977557977960751
4320485829977557977960751563892201802032161467240074959164123151410595367614931651473131174830076753296694299631639670635271348199551652901662250118797678
2025-04-16T20:39:54
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-363.196991
[ [ 2.047072172164917, -3.0315778255462646, 0.625337541103363 ], [ 2.0837841033935547, -1.8797121047973633, 0.4191015064716339 ], [ 4.571169376373291, -0.33009693026542664, -0.6783896088600159 ], [ 4.216886520385742, 0.11677148938179016, 0.02788659930229187 ], [ -1.6286250352859497, -0.2889706492424011, -0.06163514032959938 ], [ -1.4813863039016724, -0.3438725173473358, -0.07241664081811905 ], [ -1.7520910501480103, 0.5609737038612366, -0.00468592019751668 ], [ -1.2733558416366577, 0.9051839709281921, 0.06996732950210571 ], [ 4.6701459884643555, -0.9770556092262268, 0.4088909924030304 ], [ 4.0895676612854, 0.9799415469169617, -0.7957571744918823 ], [ 2.6150104999542236, 1.9854645729064941, -0.26433897018432617 ], [ 1.7751940488815308, 1.7377879619598389, 0.03816036880016327 ], [ -1.6813902854919434, -0.7238416075706482, 0.4258207082748413 ], [ -2.152712345123291, -0.5720119476318359, 0.3870564103126526 ], [ -1.6126694679260254, 0.3466646075248718, -0.023079410195350647 ], [ -1.3230290412902832, -0.26261085271835327, -0.2087772637605667 ], [ 1.1829808950424194, 0.28376197814941406, 0.18410542607307434 ], [ 1.293763279914856, 0.27513250708580017, -0.0027801000978797674 ], [ 1.8993524312973022, 1.0120607614517212, -0.47993528842926025 ], [ 0.7397879362106323, 0.9551138877868652, -0.12877105176448822 ], [ -1.791063666343689, -2.275019884109497, -0.14829157292842865 ], [ -2.0732176303863525, -2.694509744644165, -0.8140294551849365 ], [ -3.9267821311950684, 1.1580548286437988, 1.0283176898956299 ], [ -3.315232753753662, -0.2312893122434616, 0.7595407366752625 ], [ 2.4600961208343506, -1.0026980638504028, 0.3411770462989807 ], [ 1.423438549041748, -1.082146167755127, 0.4549499452114105 ], [ 1.4837207794189453, 0.1622786968946457, -0.15350395441055298 ], [ 1.4840576648712158, -0.027787160128355026, -0.03361228108406067 ], [ -4.494453430175781, 0.2036733329296112, -0.7893339395523071 ], [ -4.02634334564209, -0.6106216907501221, -0.5117152333259583 ], [ -2.605849504470825, 3.3291704654693604, -0.8779420852661133 ], [ -2.897592067718506, 2.321585178375244, 0.8788875937461853 ] ]
[ [ 52.789222717285156, -1.027878999710083, -0.5602620244026184 ], [ -1.027878999710083, 33.155418395996094, -1.65071702003479 ], [ -0.5602620244026184, -1.65071702003479, 62.41304016113281 ] ]
true
null
null
null
null
null
4.788747
2.759249
null
CO_8540284623845036938569491
8540284623845036938569491119791142408552950221654292757297666322595849515743281455281781342567258490311176368449849727048920555494145686501322099499222287
9974186536290635608539462474974202783117630672973144744700803913144503456451273892528298575909053584565356860815750030778743074147901424836219165253833809
[ [ 7.143413066864014, 0, 0 ], [ 0, 10.204874992370605, 0 ], [ 0, 0, 7.8499040603637695 ] ]
[ [ 0.1198040023446083, 0.00684100016951561, 0.01234500017017126 ], [ 0.13227899372577667, 10.17197322845459, 3.97605299949646 ], [ 0.1032710000872612, 4.030666828155518, 0.04811299964785576 ], [ 0.17311300337314606, 4.0101141929626465, 3.9615230560302734 ], [ 3.9971609115600586, 0.06782499700784683, 0.08204499632120132 ], [ 3.9548850059509277, 0.07733400166034698, 3.913233995437622 ], [ 3.9468610286712646, 4.0001702308654785, 0.0318479984998703 ], [ 3.8910889625549316, 3.9712159633636475, 3.961311101913452 ], [ 0.12537899613380432, 1.999608039855957, 2.0382440090179443 ], [ 0.17909500002861023, 1.9413050413131714, 5.956986904144287 ], [ 0.0873899981379509, 6.003509998321533, 2.0425310134887695 ], [ 0.1556279957294464, 6.049455165863037, 5.91422700881958 ], [ 3.933410882949829, 1.9692339897155762, 1.9464689493179321 ], [ 3.9691779613494873, 1.973402976989746, 5.902388095855713 ], [ 3.996608018875122, 5.908320903778076, 1.9904420375823975 ], [ 3.8849689960479736, 5.991552829742432, 6.013891220092773 ], [ 2.0300819873809814, 10.194814682006836, 1.8927030563354492 ], [ 2.020756959915161, 10.175461769104004, 6.007850170135498 ], [ 2.011467933654785, 3.927773952484131, 2.029489040374756 ], [ 2.1178719997406006, 3.9213480949401855, 5.9349541664123535 ], [ 5.868515968322754, 10.1741304397583, 2.0542869567871094 ], [ 5.817944049835205, 0.006207999773323536, 5.949230194091797 ], [ 5.805208206176758, 3.920598030090332, 1.9921209812164307 ], [ 5.823379039764404, 4.044151782989502, 5.876694202423096 ], [ 1.964411973953247, 2.0906078815460205, 0.045260000973939896 ], [ 2.072999954223633, 2.0090150833129883, 3.9159820079803467 ], [ 2.046154022216797, 5.913509845733643, 0.08674599975347519 ], [ 2.027056932449341, 5.992114067077637, 3.9737699031829834 ], [ 5.869904041290283, 1.981415033340454, 0.062049999833106995 ], [ 5.843822956085205, 2.034097909927368, 4.037642955780029 ], [ 5.897027015686035, 5.9880499839782715, 0.07672499865293503 ], [ 5.889558792114258, 6.00113582611084, 3.9490559101104736 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_3_mp-8642_elastic_B222_dist03_2_0", "Re_iter0_T875_3_mp-8642_elastic_B222_dist03_2_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4324478245581454095395607
4324478245581454095395607239139047705259150070485267207907713613819646365098213233543400477064098944913678120128526016369921778471995849719513305466941006
2025-04-17T18:06:06
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-155.756821
[ [ 7.2591166496276855, -0.9902438521385193, 1.7565381526947021 ], [ 8.298727989196777, 0.04297817870974541, -12.010812759399414 ], [ 1.047644019126892, -4.277667045593262, 2.8876702785491943 ], [ 1.2163666486740112, -5.212456703186035, -13.464421272277832 ], [ -0.10123284161090851, 8.21381664276123, 2.217240571975708 ], [ -1.2319306135177612, 8.034024238586426, -15.79360294342041 ], [ -7.602946758270264, -0.5278652906417847, 2.610161304473877 ], [ -8.463046073913574, 1.9856406450271606, -15.24327564239502 ], [ 6.6372528076171875, -2.061284065246582, 13.936896324157715 ], [ 7.391164302825928, -0.10054270178079605, -3.009721279144287 ], [ 1.7609925270080566, -8.408617973327637, 14.22751235961914 ], [ -1.278098464012146, -6.604087829589844, -1.4306838512420654 ], [ -0.29511380195617676, 5.818428993225098, 13.005887031555176 ], [ 1.4544891119003296, 6.780457019805908, -2.1179111003875732 ], [ -8.213844299316406, -0.5212246179580688, 13.951428413391113 ], [ -7.879481792449951, -2.171335220336914, -1.5227617025375366 ] ]
[ [ 256.2286376953125, -0.31797200441360474, 0.039305999875068665 ], [ -0.31797200441360474, 250.07041931152344, -7.292933940887451 ], [ 0.039305999875068665, -7.292933940887451, 245.70919799804688 ] ]
true
null
null
null
null
null
17.76235
11.676811
null
CO_1103354834474850057168774
11033548344748500571687745454866928444351113763287053551065651949664698564256783060464148233964615263370126940173559917287269310599545966919937115497070324
12812478685181724289140690725179014824321596789532846316583697419662713636825439637125085186762444088639897677092215233959106198928946711856494733951168753
[ [ 2.5307559967041016, -4.383397102355957, 0 ], [ 2.5307559967041016, 4.383397102355957, 0 ], [ 0, 0, 8.18478775024414 ] ]
[ [ 1.515923023223877, -0.7158060073852539, 3.484421968460083 ], [ 1.5091420412063599, -0.719406008720398, 7.781407833099365 ], [ 2.791975975036621, 1.6152420043945312, 3.4353880882263184 ], [ 2.8313920497894287, 1.6263949871063232, 7.8513970375061035 ], [ 2.8185300827026367, -3.127608060836792, 3.450951099395752 ], [ 2.855462074279785, -3.082942008972168, 7.799837112426758 ], [ 4.132584095001221, -0.7206199765205383, 3.45044207572937 ], [ 4.153213024139404, -0.7499030232429504, 7.8252058029174805 ], [ 1.5577330589294434, 0.8697320222854614, 1.3170690536499023 ], [ 1.5278120040893555, 0.8426210284233093, 5.702837944030762 ], [ 2.818514108657837, 3.234204053878784, 1.366868019104004 ], [ 2.836996078491211, 3.210982084274292, 5.625290870666504 ], [ 2.822037935256958, -1.4979530572891235, 1.280176043510437 ], [ 2.8066821098327637, -1.544806957244873, 5.664647102355957 ], [ 4.1515631675720215, 0.8552680015563965, 1.304895043373108 ], [ 4.160466194152832, 0.878961980342865, 5.647762775421143 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_elastic_B222_dist03_9_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4324337141452263951951333
4324337141452263951951333764771004212999321666597743405345694717959344659056126427590449256698763976723095180855030764780736755566844673233904394818351973
2025-04-16T20:28:34
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-188.59491
[ [ 0.16424903273582458, -0.30850982666015625, 0.5432466268539429 ], [ 0.3235410451889038, 3.9596235752105713, 0.4336051940917969 ], [ -0.060334790498018265, -0.09436918795108795, 0.6658961176872253 ], [ 0.8029494881629944, -5.40028715133667, 0.06137172877788544 ], [ 0.5228018164634705, -0.5610795021057129, 6.026093006134033 ], [ -1.1022603511810303, -0.7309243679046631, 0.05383412912487984 ], [ -0.10689567774534225, -0.39365890622138977, 1.9072498083114624 ], [ 0.42099493741989136, -0.25303414463996887, -0.14138148725032806 ], [ 0.37109386920928955, -0.008628389798104763, -0.5683654546737671 ], [ -0.011350150220096111, 0.19077834486961365, -0.05307760834693909 ], [ -0.28258630633354187, 0.2469908595085144, -0.9040012359619141 ], [ -0.11507704854011536, -0.019757360219955444, 0.006961749866604805 ], [ 0.39659157395362854, -0.5453478097915649, -5.254981517791748 ], [ -0.14420540630817413, -0.01597484014928341, -0.02646338939666748 ], [ -0.31005391478538513, -0.6308275461196899, -2.2672879695892334 ], [ -9.633986473083496, 4.069316387176514, -0.10545721650123596 ], [ 8.764988899230957, 0.49525952339172363, -0.3770558536052704 ] ]
[ [ 115.81591033935547, -2.5028369426727295, 0.2976369857788086 ], [ -2.5028369426727295, 73.18668365478516, -0.2515850067138672 ], [ 0.2976369857788086, -0.2515850067138672, 41.07596206665039 ] ]
true
null
null
null
null
null
10.458688
2.92209
null
CO_1368496482767448378659484
1368496482767448378659484154678923003031465779325909156599998705409667777482158580111252191152032523482833023069348976043999975449945652643114320783220424
1919971937852016922729292559660134450066823137205052551809455683251234298054035984290397809967839606382975737344502884435765328909408307043992053600430694
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 0.002078999998047948, 1.6150599718093872, 2.2455790042877197 ], [ 2.930324077606201, 0.09809999912977219, 0.0038660001009702682 ], [ 2.7596590518951416, 1.6280570030212402, 2.2678821086883545 ], [ 4.162487030029297, 2.299870014190674, 0.00901199970394373 ], [ -1.385058045387268, 3.9973440170288086, 2.3206310272216797 ], [ 1.395185947418213, 2.414858102798462, 8.994105339050293 ], [ 1.396185040473938, 4.014797210693359, 2.2716450691223145 ], [ 2.7627549171447754, 4.802292823791504, 4.507925987243652 ], [ -0.011676999740302563, 1.6014909744262695, 6.745184898376465 ], [ -0.013980000279843807, 4.780384063720703, 4.5029520988464355 ], [ 2.771790027618408, 1.6019070148468018, 6.751163959503174 ], [ -1.375257968902588, 2.4198451042175293, 4.499373912811279 ], [ -1.3827040195465088, 3.9941248893737793, 6.673095226287842 ], [ 1.3986550569534302, 2.401968002319336, 4.50021505355835 ], [ 1.4024349451065063, 3.996973991394043, 6.72648286819458 ], [ -1.6152939796447754, 4.277647972106934, 0.014737999998033047 ], [ 4.842416763305664, 0.18125499784946442, 8.966148376464844 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_interstitials_HCP2_dbB_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4324274720031729485527640
4324274720031729485527640599334355051577561455187318720649976437888739392831885502085766656000727344747080383762728706437924966962456990655318829924304013
2025-04-16T17:44:01
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-306.559265
[ [ 15.940128326416016, 14.99271011352539, -10.92074203491211 ], [ 23.04446792602539, 21.741378784179688, -3.5827388763427734 ], [ 4.828619003295898, -1.6712714433670044, -4.342889308929443 ], [ 9.933342933654785, -2.382812023162842, 2.641514778137207 ], [ -1.864774465560913, 6.303877830505371, -5.3567094802856445 ], [ -5.278250694274902, 7.6652631759643555, 0.3759308159351349 ], [ -1.7555879354476929, -2.013827085494995, -0.16078391671180725 ], [ -2.2958457469940186, -2.0977771282196045, 1.6967906951904297 ], [ 8.863338470458984, 3.2583487033843994, -1.107653021812439 ], [ 5.075123310089111, 2.666029453277588, 5.110143184661865 ], [ 27.319658279418945, -22.396480560302734, 0.4522058367729187 ], [ 18.75840187072754, -18.43994903564453, 12.428876876831055 ], [ -2.098937749862671, 1.737871527671814, -0.9625213146209717 ], [ -1.7081222534179688, 1.667057752609253, -0.2605985999107361 ], [ -3.3496124744415283, -8.304425239562988, 1.5048794746398926 ], [ -3.075471878051758, -5.13283634185791, 3.373243808746338 ], [ 2.057565927505493, 7.27907657623291, 1.0793170928955078 ], [ 3.044536828994751, 6.33787202835083, 6.199560642242432 ], [ 1.5801763534545898, -2.1965229511260986, -1.1905922889709473 ], [ 1.5210604667663574, -1.8142821788787842, -0.45482581853866577 ], [ -23.883447647094727, 26.135330200195312, 1.068589448928833 ], [ -18.784025192260742, 19.382932662963867, 12.97559642791748 ], [ -10.026501655578613, -3.503023147583008, -2.5240719318389893 ], [ -5.248534202575684, -3.7196576595306396, 3.870314359664917 ], [ 1.7022241353988647, 2.080984354019165, -0.1879156529903412 ], [ 2.4865851402282715, 2.6551051139831543, 1.3214466571807861 ], [ 1.5388782024383545, -6.197926044464111, -4.985836982727051 ], [ 4.993126392364502, -9.211599349975586, -1.824644684791565 ], [ -5.182223796844482, 2.2714829444885254, -4.434898376464844 ], [ -10.34999942779541, 3.247796058654785, 0.8987559080123901 ], [ -15.190681457519531, -16.71919059753418, -12.696074485778809 ], [ -22.595300674438477, -23.62152671813965, -0.00400011008605361 ] ]
[ [ 315.63653564453125, -5.212690830230713, 0.5326939821243286 ], [ -5.212690830230713, 315.9578857421875, 0.7984849810600281 ], [ 0.5326939821243286, 0.7984849810600281, 234.21005249023438 ] ]
true
null
null
null
null
null
35.420565
12.769185
null
CO_4496382038679670280984343
4496382038679670280984343569047790972726749894584287309816435854196123406013057165244175657374604472884809384106181363256886668988227665402508824155149125
7216357334101261352086260484682550528426052042867184369860338830439446396190181385854510474564707792210883280731788836474370424005530080121284188377161744
[ [ 7.143413066864014, 0, 0 ], [ 0, 7.143413066864014, 0 ], [ 0, 0, 10.204874992370605 ] ]
[ [ 0.09810200333595276, 0.060249000787734985, 0.04069200158119202 ], [ 0.0500280000269413, 0.06564000248908997, 4.020261764526367 ], [ 0.06327199935913086, 3.9375510215759277, 0.03266400098800659 ], [ 0.0173179991543293, 3.9817919731140137, 3.9618899822235107 ], [ 3.9211630821228027, 0.04459000006318092, 0.04725499823689461 ], [ 4.01289176940918, 0.09903299808502197, 3.9658660888671875 ], [ 4.007936000823975, 4.007795810699463, 0.027619000524282455 ], [ 3.9827139377593994, 3.9631240367889404, 3.9409260749816895 ], [ 0.0627330020070076, 1.9541410207748413, 1.993528962135315 ], [ 0.05490599945187569, 2.0213520526885986, 5.934063911437988 ], [ 0.020181000232696533, 5.889082908630371, 2.0167860984802246 ], [ 0.0327799990773201, 5.925469875335693, 5.915760040283203 ], [ 3.99104905128479, 2.0523440837860107, 1.9621750116348267 ], [ 3.9838449954986572, 1.9972909688949585, 5.925690174102783 ], [ 3.9717140197753906, 5.891082763671875, 1.9557019472122192 ], [ 3.9696168899536133, 5.894834041595459, 5.972949981689453 ], [ 2.0137810707092285, 0.08808600157499313, 1.9695509672164917 ], [ 2.020159959793091, 0.02535500004887581, 5.9055562019348145 ], [ 2.063425064086914, 3.9547550678253174, 2.037364959716797 ], [ 2.001884937286377, 4.026968002319336, 5.968904972076416 ], [ 5.924540042877197, 0.01747399941086769, 1.9843319654464722 ], [ 5.900173187255859, 0.024514999240636826, 5.9044389724731445 ], [ 5.964845180511475, 3.9494779109954834, 2.037061929702759 ], [ 5.918854236602783, 3.9981589317321777, 5.989896774291992 ], [ 1.9954309463500977, 1.9908770322799683, 0.05810600146651268 ], [ 1.9678330421447754, 1.981415033340454, 3.9763689041137695 ], [ 2.039577007293701, 5.9052510261535645, 0.06469900161027908 ], [ 1.9637470245361328, 5.948866844177246, 4.018574237823486 ], [ 5.9295220375061035, 2.0219860076904297, 0.015998000279068947 ], [ 5.978330135345459, 1.9940979480743408, 3.971388101577759 ], [ 5.88810920715332, 5.943881988525391, 0.0616380013525486 ], [ 5.887838840484619, 5.93998384475708, 3.9423959255218506 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_3_mp-8642_elastic_B222_dist03_4_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4322556954984069126356509
432255695498406912635650906411747339929217360238899407055879453482580937705704694698906424712454518072400119992036709333587884537277259176528857829183976
2025-04-16T17:30:38
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-295.418854
[ [ 3.1773033142089844, 1.1031807661056519, 0.9955305457115173 ], [ 4.050662994384766, -2.9176454544067383, -9.800344467163086 ], [ -2.01206374168396, 2.966447353363037, 1.4412522315979004 ], [ -1.7817621231079102, 4.252737045288086, -11.080498695373535 ], [ -1.0069392919540405, -3.512549638748169, 0.8873032927513123 ], [ -2.4410243034362793, -1.4579002857208252, -9.272531509399414 ], [ 0.5627115368843079, -0.839236855506897, 1.1237760782241821 ], [ -1.2833271026611328, -1.2438874244689941, -8.359228134155273 ], [ 3.0261306762695312, 2.641810655593872, 0.6209374070167542 ], [ 2.9268391132354736, 1.5362759828567505, -21.46172332763672 ], [ 1.1812160015106201, -4.977989673614502, -0.13517029583454132 ], [ 0.9794637560844421, -4.755383014678955, -17.071088790893555 ], [ -0.3672504723072052, 2.810987710952759, -0.576339602470398 ], [ -1.0702464580535889, 3.5677382946014404, -19.028440475463867 ], [ -4.089587688446045, 1.1631577014923096, 0.028046969324350357 ], [ -2.5617709159851074, 1.5409518480300903, -20.513164520263672 ], [ 3.8382558822631836, -2.491144895553589, 16.823823928833008 ], [ 2.3898324966430664, 0.31274092197418213, -1.7932860851287842 ], [ 3.0013439655303955, 4.7528977394104, 17.2026424407959 ], [ -2.0567710399627686, 3.7249484062194824, -0.048654649406671524 ], [ -5.236586093902588, -1.7410911321640015, 18.918296813964844 ], [ -1.8524143695831299, -3.942669630050659, -0.9629014134407043 ], [ -0.7658609747886658, 1.215750813484192, 20.983285903930664 ], [ 1.1865168809890747, 0.09309303760528564, -1.2270166873931885 ], [ 4.8657684326171875, -5.190360069274902, 11.345013618469238 ], [ 5.6960530281066895, -0.060707248747348785, -0.42955705523490906 ], [ 0.6797851324081421, -6.1890106201171875, 8.1626558303833 ], [ -0.7119718790054321, -6.115633010864258, -0.3842565715312958 ], [ 1.1895267963409424, 6.9160637855529785, 11.227304458618164 ], [ 1.9269516468048096, 4.254189491271973, -0.25490254163742065 ], [ -7.30148458480835, 1.9879165887832642, 12.271398544311523 ], [ -6.139415740966797, 0.594234049320221, 0.36765342950820923 ] ]
[ [ 511.2655029296875, -5.403153896331787, 2.7764110565185547 ], [ -5.403152942657471, 543.6233520507812, -0.1162320002913475 ], [ 2.7764110565185547, -0.1162320002913475, 512.4960327148438 ] ]
true
null
null
null
null
null
21.71479
9.798547
null
CO_1227168040170501797096270
12271680401705017970962701471308170753425950497775274769340260331919503821762245572725691952565902062095819891460719514828006016117332067173468324212080914
10831802602433897418884601193023203329145999149177832310044402953940193707899376195412372054909618820223204743647708833177386550590947241814727080489921930
[ [ 2.5342841148376465, -4.3895111083984375, 0 ], [ 2.5342841148376465, 4.3895111083984375, 0 ], [ 0, 0, 16.31696891784668 ] ]
[ [ 0.04205600172281265, 0.01465499959886074, 4.580676078796387 ], [ 0.07732100039720535, 0.10714499652385712, 13.416359901428223 ], [ 1.6382529735565186, 2.0679430961608887, 4.538915157318115 ], [ 1.694898009300232, 2.061959981918335, 13.435543060302734 ], [ 1.6339269876480103, -1.9571739435195923, 4.512937068939209 ], [ 1.7275179624557495, -1.9657230377197266, 13.435319900512695 ], [ 2.794529914855957, 0.07729899883270264, 4.50641393661499 ], [ 2.8688790798187256, 0.07552099972963333, 13.452136039733887 ], [ 1.5428719520568848, -0.7724279761314392, 6.735528945922852 ], [ 1.4196569919586182, -0.6527730226516724, 15.34760570526123 ], [ 2.8510079383850098, 1.572882056236267, 6.767926216125488 ], [ 2.9739489555358887, 1.6119250059127808, 15.278724670410156 ], [ 2.857913017272949, -3.0431599617004395, 6.8329949378967285 ], [ 2.8978359699249268, -3.0344629287719727, 15.275556564331055 ], [ 4.129148006439209, -0.7879850268363953, 6.809706211090088 ], [ 4.070365905761719, -0.8932620286941528, 15.314170837402344 ], [ 0.08557400107383728, 0.038373999297618866, 0.5061950087547302 ], [ 0.10667499899864197, 0.024826999753713608, 9.074315071105957 ], [ 1.6156140565872192, 2.027358055114746, 0.4974159896373749 ], [ 1.695896029472351, 2.038033962249756, 9.020282745361328 ], [ 1.7649840116500854, -2.0559589862823486, 0.44072699546813965 ], [ 1.6871609687805176, -1.9517290592193604, 9.041586875915527 ], [ 2.8449630737304688, 0.048392001539468765, 0.3667620122432709 ], [ 2.820449113845825, 0.03881099820137024, 9.064956665039062 ], [ 1.4993749856948853, 0.8610159754753113, 2.3278279304504395 ], [ 1.4670029878616333, 0.8078439831733704, 11.238397598266602 ], [ 2.850771903991699, 3.1307170391082764, 2.3583030700683594 ], [ 2.8462400436401367, 3.1497249603271484, 11.258172035217285 ], [ 2.843440055847168, -1.4935359954833984, 2.312386989593506 ], [ 2.839211940765381, -1.4680570363998413, 11.233260154724121 ], [ 4.145595073699951, 0.8118320107460022, 2.303407907485962 ], [ 4.139688014984131, 0.8507570028305054, 11.185176849365234 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_7_7", "Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_7_26" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9539/MD_8072777543375650454349539.json
null
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4328885125849926132203758
4328885125849926132203758124052162370910706124633670172092208723208228587823277708067118736729961229806303451224541041583824583478145664582515809780495576
2025-04-16T21:30:02
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-79.761398
[ [ 0.034574128687381744, 0.20817320048809052, 0.22696949541568756 ], [ -0.15017938613891602, -0.174713596701622, 0.22268323600292206 ], [ 0.968110978603363, 0.002177570015192032, 0.8378865122795105 ], [ -0.7368707060813904, 0.47924622893333435, -0.4454475939273834 ], [ 0.43381768465042114, -0.004239839967340231, -0.35280030965805054 ], [ 0.27404460310935974, 0.6250450611114502, 0.13645094633102417 ], [ -0.8234806656837463, -1.1357353925704956, -0.6257380843162537 ] ]
[ [ -24.027633666992188, -0.1331939995288849, 0.07902900129556656 ], [ -0.1331939995288849, -26.193767547607422, 2.0049829483032227 ], [ 0.07902900129556656, 2.0049829483032227, -20.427621841430664 ] ]
true
null
null
null
null
null
1.536087
0.812482
null
CO_2043733207814870745575263
2043733207814870745575263187963865440762499796422685702731539667431842174990583557796541334020514661365466718101645174235147719334036530666087469164772783
3953136904000356773097715785435019294944982782364210577868340544432799421020990178334590685222994864499586788373097591362841759508253114268520035266550480
[ [ 5.154942035675049, 0, 0 ], [ 0, 5.154942035675049, 0 ], [ 0, 0, 5.154942035675049 ] ]
[ [ 2.1175479888916016, 1.3995490074157715, 1.8697409629821777 ], [ 2.131890058517456, 4.026925086975098, 0.710250973701477 ], [ 0.4618709981441498, 0.5859829783439636, 4.233672142028809 ], [ 3.2024269104003906, 1.308326005935669, 4.600005149841309 ], [ 4.947926998138428, 2.8840999603271484, 2.8792600631713867 ], [ 2.169039011001587, 3.737696886062622, 3.34956693649292 ], [ 4.744281768798828, 0.4175780117511749, 1.9192299842834473 ] ]
[ true, true, true ]
Re7
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75 ]
7
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_vacancies_Vac_0_875_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3322/MD_8097482567437995173613322.json
null
{"temperature": 875, "hash": "8097482567437995173613322480593986846119641198399223100370858205667099551730242266569335513481090980394666352700618761745872727018682966429311940400916459", "id": "MD_8097482567437995173613322"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4328394890273967605176857
4328394890273967605176857453434065252565753731793689524414481116719713170619269871867760430872234585614909929884408365994717896779354783741242626970813626
2025-04-16T18:38:16
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-255.132446
[ [ 5.3492584228515625, 0.44581374526023865, -0.03352699056267738 ], [ 3.2563462257385254, -1.1642438173294067, -8.775057792663574 ], [ -1.2738573551177979, 2.0958292484283447, -0.4893222153186798 ], [ -1.6168084144592285, 5.168208122253418, -6.768451690673828 ], [ -2.846517562866211, -1.7071245908737183, 0.7221018671989441 ], [ -1.6324191093444824, -2.2280113697052, -5.759719371795654 ], [ -1.345566987991333, -0.5944418907165527, 0.18278025090694427 ], [ 0.8611560463905334, -1.6076546907424927, -6.142775058746338 ], [ 7.075998783111572, 1.024219274520874, -0.6563771367073059 ], [ -0.38611623644828796, 3.5818426609039307, -38.208736419677734 ], [ 0.2965274453163147, -5.5233306884765625, 0.8624244332313538 ], [ 6.91684103012085, -2.2542238235473633, -38.4577522277832 ], [ 0.5025745034217834, 7.820187091827393, -0.16784118115901947 ], [ -2.531444787979126, 6.7376933097839355, -41.58085632324219 ], [ -8.342644691467285, -1.4916527271270752, 0.4932822287082672 ], [ -6.66774320602417, -4.635904312133789, -40.069095611572266 ], [ 4.124159336090088, -0.9981212019920349, 42.512508392333984 ], [ 4.730374813079834, -1.1160794496536255, 1.0248923301696777 ], [ -2.957090377807617, 3.536184310913086, 40.96939468383789 ], [ -2.450577974319458, 3.3923046588897705, -0.3943501114845276 ], [ 1.186408519744873, -3.8284168243408203, 36.62837600708008 ], [ -0.9360283017158508, -1.5977342128753662, -0.09427087754011154 ], [ -1.027826189994812, 0.19413131475448608, 35.01899337768555 ], [ -0.841002345085144, -0.8128833174705505, 0.011471609584987164 ], [ 6.74276876449585, -0.8968226909637451, 7.015931129455566 ], [ 5.607010364532471, -0.8856486678123474, -0.6688823699951172 ], [ -0.3335517942905426, -10.18887710571289, 6.5479936599731445 ], [ 0.08904370665550232, -7.876139163970947, -0.41699230670928955 ], [ 3.3288462162017822, 7.511818885803223, 7.8025031089782715 ], [ 1.8404275178909302, 6.658753871917725, -0.24012763798236847 ], [ -8.993080139160156, 1.1319818496704102, 8.927840232849121 ], [ -7.7255353927612305, 0.10834836214780807, 0.20334835350513458 ] ]
[ [ 591.0997314453125, -0.28893500566482544, 3.865654945373535 ], [ -0.28893500566482544, 623.5619506835938, -0.5455939769744873 ], [ 3.865654945373535, -0.5455939769744873, 506.1854248046875 ] ]
true
null
null
null
null
null
42.723744
14.861377
null
CO_1735251411497880219516643
1735251411497880219516643682153870907667767482698579816595329957006128117845880961888699847724969855901851038664738540128278207204246331129760944592022340
12965770003551141715130293450084559574075306336389527973248845310708466350794409014892932350496623402937208203117434211165040277616522250641109196112463575
[ [ 2.5342841148376465, -4.3895111083984375, 0 ], [ 2.5342841148376465, 4.3895111083984375, 0 ], [ 0, 0, 16.31696891784668 ] ]
[ [ 0.02573700062930584, 0.030838999897241592, 4.527472019195557 ], [ 0.07491099834442139, 0.06159399822354317, 13.455860137939453 ], [ 1.6669659614562988, 2.0821659564971924, 4.565361022949219 ], [ 1.6390290260314941, 2.0337259769439697, 13.47288990020752 ], [ 1.7168500423431396, -1.9758319854736328, 4.524510860443115 ], [ 1.6467260122299194, -1.9730850458145142, 13.435291290283203 ], [ 2.8371810913085938, 0.07943200320005417, 4.573130130767822 ], [ 2.801053047180176, 0.08310399949550629, 13.491293907165527 ], [ 1.4892410039901733, -0.7475770115852356, 6.810397148132324 ], [ 1.475841999053955, -0.6394789814949036, 15.499650001525879 ], [ 2.8735079765319824, 1.5897819995880127, 6.729421138763428 ], [ 2.942857027053833, 1.6429460048675537, 15.526407241821289 ], [ 2.859462022781372, -3.1096649169921875, 6.757763862609863 ], [ 2.836047887802124, -3.091217041015625, 15.428766250610352 ], [ 4.204134941101074, -0.7495959997177124, 6.763515949249268 ], [ 4.133042812347412, -0.8107770085334778, 15.426273345947266 ], [ 0.06155499815940857, 0.04388999938964844, 0.37720000743865967 ], [ 2.567373037338257, -4.299008846282959, 8.96402645111084 ], [ 1.5871039628982544, 2.0530641078948975, 0.2954150140285492 ], [ 1.7059619426727295, 2.0473670959472656, 9.031578063964844 ], [ 1.7896080017089844, -1.968675971031189, 0.337772011756897 ], [ 1.6502079963684082, -1.9787240028381348, 9.014869689941406 ], [ 2.8739728927612305, 0.0718030035495758, 0.28755199909210205 ], [ 2.82853102684021, 0.04306099936366081, 8.990118980407715 ], [ 1.5168160200119019, 0.8404510021209717, 2.3224079608917236 ], [ 1.519569993019104, 0.8319820165634155, 11.267332077026367 ], [ 2.8619918823242188, 3.2502260208129883, 2.3270161151885986 ], [ 2.820180892944336, 3.240453004837036, 11.229851722717285 ], [ 2.843559980392456, -1.512326955795288, 2.3400139808654785 ], [ 2.813369035720825, -1.5330489873886108, 11.25317096710205 ], [ 4.1845221519470215, 0.892562985420227, 2.2908248901367188 ], [ 4.167263031005859, 0.8601040244102478, 11.231679916381836 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_7_24" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9539/MD_8072777543375650454349539.json
null
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4332874527273573317839872
4332874527273573317839872038402040027390558975660535834629796475236621094525081123285625237879349821161825981628841934507017303008399892348620263495281982
2025-04-16T16:49:28
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-110.088875
[ [ 11.00624942779541, -13.820198059082031, 2.0135507583618164 ], [ 10.614765167236328, -12.093082427978516, -19.430850982666016 ], [ 10.464261054992676, -13.771014213562012, 0.9857145547866821 ], [ 10.914548873901367, -17.445188522338867, -15.274374008178711 ], [ -13.893141746520996, 12.971303939819336, 1.5357773303985596 ], [ -18.973112106323242, 12.907288551330566, -17.943445205688477 ], [ -12.797708511352539, 12.325479507446289, 0.32575708627700806 ], [ -18.68212127685547, 15.214648246765137, -17.535888671875 ], [ 15.124518394470215, -10.010981559753418, 18.950897216796875 ], [ 15.575883865356445, -14.977392196655273, -2.0025739669799805 ], [ 15.533430099487305, -13.049325942993164, 18.405954360961914 ], [ 18.620563507080078, -16.747095108032227, -2.5766236782073975 ], [ -3.6963436603546143, 12.500385284423828, 17.295238494873047 ], [ -13.81360912322998, 16.259267807006836, -1.572601318359375 ], [ -11.170985221862793, 11.430878639221191, 17.826622009277344 ], [ -14.827130317687988, 18.30507469177246, -1.0032341480255127 ] ]
[ [ 360.0030212402344, -144.875, 18.056907653808594 ], [ -144.875, 342.4767761230469, -3.637984037399292 ], [ 18.056907653808594, -3.637984037399292, 267.3645935058594 ] ]
true
null
null
null
null
null
29.799573
23.300204
null
CO_7064308707293811949528815
7064308707293811949528815537588094541685537532752353721554539854404288798219297056863247869955169442384813516800337922495774615474175183729063930863428983
11396412176047978508632396876659627182140436931955735134946086290113631381209953454988955867225216664026940367204311201590460315247871353373142789620964016
[ [ 2.5307559967041016, -3.624171018600464, 0 ], [ 2.5307559967041016, 5.1426239013671875, 0 ], [ 0, 0, 8.18478775024414 ] ]
[ [ 1.5533889532089233, -0.7774149775505066, 3.371148109436035 ], [ 1.5439560413360596, -0.7962620258331299, 7.828738212585449 ], [ 2.8658130168914795, 1.5555590391159058, 3.436508893966675 ], [ 2.8222689628601074, 1.5918619632720947, 7.891714096069336 ], [ 2.7445850372314453, -3.1223371028900146, 3.4915521144866943 ], [ 2.7328250408172607, -3.15960693359375, 7.847631931304932 ], [ 1.5935139656066895, 2.9119770526885986, 3.4347898960113525 ], [ 1.6410950422286987, 2.926469087600708, 7.792691230773926 ], [ 1.5308899879455566, 0.7530050277709961, 1.3226820230484009 ], [ 1.5025379657745361, 0.7689549922943115, 5.669355869293213 ], [ 2.980839967727661, 3.2693960666656494, 1.2553859949111938 ], [ 2.8130240440368652, 3.214555025100708, 5.6502227783203125 ], [ 2.757124900817871, -1.500290036201477, 1.1628910303115845 ], [ 2.842363119125366, -1.484833002090454, 5.6805949211120605 ], [ 4.127020835876465, 0.8922290205955505, 1.2231990098953247 ], [ 4.184123992919922, 0.9281330108642578, 5.6649250984191895 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_0_mp-8_elastic_B222_dist03_6_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4337622958865157325529734
4337622958865157325529734408724866462045257061475016174649593998945007291998903755312326036362163807916722376974258606204199184114230132590957855162413535
2025-04-16T20:31:48
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-183.963013
[ [ -8.57669448852539, 4.829349994659424, 0.17594744265079498 ], [ 0.14778320491313934, -0.05622845143079758, 0.49944090843200684 ], [ 18.23733901977539, 16.2117919921875, 0.6141671538352966 ], [ -0.420491099357605, 0.350940078496933, 1.5497263669967651 ], [ -5.338649272918701, -24.81256103515625, 0.4912422299385071 ], [ -1.134696125984192, 0.44970935583114624, 6.941348075866699 ], [ 0.24840377271175385, -0.10762333869934082, -0.010054790414869785 ], [ 0.4015595018863678, -0.09441187232732773, 0.5246520638465881 ], [ 0.4378889203071594, -0.2701312005519867, -0.05460613965988159 ], [ 0.5145395994186401, 0.21625250577926636, -0.5607685446739197 ], [ -0.2819194197654724, -0.09577655047178268, -0.04994263872504234 ], [ -0.6667446494102478, 0.33227241039276123, -1.5134493112564087 ], [ -0.09008049219846725, 0.33549076318740845, -0.00699383020401001 ], [ -1.3138195276260376, 0.6109415292739868, -7.673182010650635 ], [ 0.01968654990196228, -0.030299929901957512, 0.058856550604104996 ], [ 0.2547457814216614, -0.4968774914741516, -0.6813679337501526 ], [ -2.438805341720581, 2.627119541168213, -0.304878830909729 ] ]
[ [ 77.84532928466797, 31.957181930541992, 0.8422279953956604 ], [ 31.95718002319336, 113.01048278808594, 0.17531800270080566 ], [ 0.8422279953956604, 0.17531800270080566, 40.52327346801758 ] ]
true
null
null
null
null
null
25.385147
5.046672
null
CO_9756018701494517415328778
9756018701494517415328778704168224555683056107429714870638537387252545868176546842913517125194713281226120989951895983304488149083441735507636088782067463
12688017151287984891741293686442764568179988276954000237446640914056898004827816298934510649511537400673510068918608366190320387672145221521339677620554616
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 5.496530055999756, 0.041182998567819595, 8.996404647827148 ], [ 0.010606000199913979, 1.5993609428405762, 2.2531790733337402 ], [ 2.986952066421509, 0.22147999703884125, 0.01029600016772747 ], [ 2.7766098976135254, 1.613826036453247, 2.2621359825134277 ], [ 4.11863899230957, 2.195369005203247, 0.0006360000115819275 ], [ -1.3910609483718872, 4.024055004119873, 2.289431095123291 ], [ 1.399191975593567, 2.4082319736480713, 0.0015510000521317124 ], [ 1.3812520503997803, 4.0054030418396, 2.2579538822174072 ], [ 2.7735040187835693, 4.8117289543151855, 4.499040126800537 ], [ -0.00405400013551116, 1.5857599973678589, 6.749268054962158 ], [ -0.0036619999445974827, 4.8108391761779785, 4.5050129890441895 ], [ 2.7858309745788574, 1.6129369735717773, 6.74243688583374 ], [ -1.3860310316085815, 2.402514934539795, 4.494662761688232 ], [ -1.3940390348434448, 4.013306140899658, 6.704154968261719 ], [ 1.3977999687194824, 2.4027819633483887, 4.498848915100098 ], [ 1.3844859600067139, 4.025028228759766, 6.75616979598999 ], [ -1.0192149877548218, 3.8456740379333496, 8.978816986083984 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_interstitials_HCP2_interOh_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4334478917168403376355599
433447891716840337635559930051870321236968669489254225643203998272124448773560352673056326782509727834542810550373401054952408175343409017088926840242932
2025-04-16T20:41:36
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-186.448975
[ [ 0.6190503835678101, -0.7537692785263062, 1.0903291702270508 ], [ -1.1258803606033325, -0.34821805357933044, -0.13741852343082428 ], [ -0.9723021984100342, 1.182519793510437, 0.8884127140045166 ], [ 0.8664170503616333, 0.7221848368644714, -0.7409572005271912 ], [ 0.15415705740451813, -0.07137326151132584, 0.4333949685096741 ], [ -0.04353255033493042, -0.24279338121414185, -0.1794430911540985 ], [ -0.5723984241485596, -0.3698596954345703, 0.3528178036212921 ], [ 0.13873231410980225, -0.03830181062221527, -0.35684770345687866 ], [ -0.7653496265411377, 0.09432829171419144, 0.5392211675643921 ], [ 1.5921719074249268, -0.052929431200027466, -0.5784965753555298 ], [ -0.02457622066140175, 1.7320213317871094, 0.12108719348907471 ], [ 0.027833430096507072, 0.2560392916202545, 0.13222825527191162 ], [ 0.19330306351184845, -0.6580238342285156, -0.9563132524490356 ], [ 0.7412728071212769, -0.5659587979316711, -1.1512434482574463 ], [ 0.8589956164360046, -0.734461784362793, -0.03699773922562599 ], [ -1.6878000497817993, -0.15121117234230042, 0.5799638628959656 ] ]
[ [ -20.203472137451172, -2.0480380058288574, -0.5031070113182068 ], [ -2.0480380058288574, -42.10274887084961, 1.5489569902420044 ], [ -0.5031070113182068, 1.5489569902420044, -44.526092529296875 ] ]
true
null
null
null
null
null
1.791059
1.120857
null
CO_1070974533336197094993258
10709745333361970949932582801151211183585442220833431771179156124120518201661305845390618933597059699137535208857838406111125177278689977312130968904508094
1246201778841197299420090531074687602778226062450166954819821676645034369436668787450155739060740342375644615096520236684235407413416049804082529753006278
[ [ 2.5307559967041016, -6.261995792388916, 0 ], [ 2.5307559967041016, 6.261995792388916, 0 ], [ 0, 0, 8.994272232055664 ] ]
[ [ 1.4520659446716309, -0.6603090167045593, 3.332159996032715 ], [ 1.6327069997787476, -0.6853529810905457, 7.907125949859619 ], [ 2.9447131156921387, 1.6647130250930786, 3.3516509532928467 ], [ 2.788367986679077, 1.7949999570846558, 7.924285888671875 ], [ 2.7161669731140137, -3.2366108894348145, 3.3595149517059326 ], [ 2.9564731121063232, -3.216763973236084, 8.03696060180664 ], [ 4.189699172973633, -0.7451969981193542, 3.4133710861206055 ], [ 4.268649101257324, -0.6972029805183411, 7.99351692199707 ], [ 1.521968960762024, 0.8001220226287842, 1.0902659893035889 ], [ 1.457368016242981, 0.900816023349762, 5.6716628074646 ], [ 2.688075065612793, 3.2067360877990723, 1.1579209566116333 ], [ 2.738115072250366, 3.3759939670562744, 5.702054023742676 ], [ 2.87528395652771, -1.6111350059509277, 1.2835650444030762 ], [ 2.7429580688476562, -1.7140799760818481, 5.814073085784912 ], [ 4.1710968017578125, 0.9717190265655518, 1.1641099452972412 ], [ 4.24561882019043, 0.8542060256004333, 5.618729114532471 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_elastic_B222_dist03_2_48" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4334657603873482376847276
4334657603873482376847276414486172347565774937201648955858233205357645791875110718228760282536036292524771714852208412094051112665765002542799057583537075
2025-04-16T20:28:34
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-197.963486
[ [ -1.447525978088379, 2.479363441467285, 1.2266156673431396 ], [ 0.021515080705285072, 0.2776812016963959, -0.7837358713150024 ], [ 1.3338395357131958, -1.7177141904830933, -1.0466344356536865 ], [ -0.8001227974891663, 1.200382113456726, 0.3046090006828308 ], [ 1.350019931793213, -2.5169174671173096, -2.164215564727783 ], [ -0.6514091491699219, 1.2416613101959229, 2.8854610919952393 ], [ 0.09988559037446976, 0.8092067241668701, -1.663713812828064 ], [ 0.7676360011100769, -1.8709523677825928, -1.3838770389556885 ], [ 0.845572829246521, -0.9949580430984497, -0.30060598254203796 ], [ -0.3055321276187897, -1.4651105403900146, 0.7846519351005554 ], [ -0.9370050430297852, -1.236719012260437, -2.3870928287506104 ], [ -1.6075865030288696, 2.614527940750122, 0.21778959035873413 ], [ 0.10271351784467697, 0.5520226359367371, 1.1994980573654175 ], [ -0.9609180092811584, -0.8269361257553101, -0.21338628232479095 ], [ -0.2753804326057434, 1.8882787227630615, -0.6057291030883789 ], [ 2.1836905479431152, -0.573203980922699, 1.3789751529693604 ], [ 0.28078338503837585, 0.13933521509170532, 2.5513687133789062 ] ]
[ [ 58.07621383666992, -4.4766950607299805, 0.6486600041389465 ], [ -4.4766950607299805, 59.93885803222656, -2.3853509426116943 ], [ 0.6486600041389465, -2.3853509426116943, 92.73436737060547 ] ]
true
null
null
null
null
null
3.58347
2.218729
null
CO_9119533989542682902985920
9119533989542682902985920220222627340446700338707643665859618095868451508911879115427568173528698509055831625254544544904839794235976046693016720474030458
9132150500929819783787557948456776065619783691716316793747977728015252807939313466866833590004789655346687950025980301331120026838738296733043162708525423
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 0.28332000970840454, 4.624292850494385, 8.934429168701172 ], [ 2.530967950820923, 1.4026949405670166, 2.458704948425293 ], [ 0.24811500310897827, 0.05496099963784218, 0.6564229726791382 ], [ -0.27847999334335327, 1.1847389936447144, 2.7680070400238037 ], [ 1.5789209604263306, 2.3691980838775635, 0.18814000487327576 ], [ 1.0992389917373657, 3.6785240173339844, 2.0760929584503174 ], [ -1.7483960390090942, 3.386121988296509, 7.758544921875 ], [ -1.366284966468811, 3.857841968536377, 2.694946050643921 ], [ 0.14730100333690643, 4.7937469482421875, 4.534175872802734 ], [ 2.6864171028137207, 1.4067909717559814, 6.916683197021484 ], [ 2.3974881172180176, 3.9283618927001953, 4.2853522300720215 ], [ 0.007021999917924404, 1.3124220371246338, 7.417623996734619 ], [ 1.1294130086898804, 1.9851210117340088, 4.669651985168457 ], [ 1.2647229433059692, 3.7576920986175537, 6.805985927581787 ], [ 4.243089199066162, 2.028470039367676, 5.052556037902832 ], [ -1.8083759546279907, 4.6437859535217285, 5.839078903198242 ], [ 4.265525817871094, 2.13120698928833, 0.6305959820747375 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_interstitials_HCP2_interTd_875_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4342492973682443085084659
4342492973682443085084659416018750661388818122370367562915038209626661638570393022513704543310951283056985309064529482425758707328272751370276882685274928
2025-04-16T21:21:56
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-355.822174
[ [ 0.5220221877098083, 0.27915385365486145, 0.4276975989341736 ], [ -5.119952201843262, -1.8035832643508911, 1.122931957244873 ], [ -1.2099064588546753, -4.033569812774658, 2.2835946083068848 ], [ -3.992715358734131, 2.185030937194824, 0.7591498494148254 ], [ -0.00844287034124136, 1.6834080219268799, 0.03910093009471893 ], [ -1.5053224563598633, -3.152169704437256, 1.1582896709442139 ], [ 0.9048469066619873, -1.0212377309799194, -2.192072868347168 ], [ 3.6442625522613525, 2.5381298065185547, -3.819953680038452 ], [ -0.48474037647247314, -0.1694311797618866, 0.3708019554615021 ], [ 0.962367832660675, 1.6291546821594238, 0.2917645573616028 ], [ 0.4268116056919098, 1.05697762966156, -2.663416624069214 ], [ -0.516277551651001, -1.3316670656204224, 3.7036397457122803 ], [ -1.2735894918441772, -0.23503996431827545, -0.8192621469497681 ], [ -1.801400899887085, -0.009421999566257, -2.242424964904785 ], [ 0.26732325553894043, 1.2723876237869263, 2.851099967956543 ], [ 1.2932910919189453, -2.589292526245117, -3.5306236743927 ], [ -0.045022398233413696, 3.3017966747283936, 3.225113868713379 ], [ 4.173676490783691, -0.5869861841201782, -3.7763781547546387 ], [ 1.149530291557312, -0.23978374898433685, 1.4556769132614136 ], [ -1.2768477201461792, 1.8415895700454712, -1.0009514093399048 ], [ -1.2915616035461426, 1.0985974073410034, -1.3048672676086426 ], [ 0.3589390218257904, -0.895166277885437, -1.774577260017395 ], [ -0.2009415179491043, 1.5926827192306519, -2.905735731124878 ], [ 0.6966500878334045, -0.24605761468410492, 0.4177696704864502 ], [ 4.827638149261475, -2.128119945526123, 3.190150022506714 ], [ 0.20612098276615143, -0.24950280785560608, 1.1506916284561157 ], [ 0.026240689679980278, -0.8774629831314087, -1.052706003189087 ], [ -2.178903102874756, -0.9889041781425476, 0.9850351214408875 ], [ -0.13947749137878418, 3.4703805446624756, 0.4912624657154083 ], [ -0.09716726839542389, -2.4304521083831787, 4.393422603607178 ], [ 1.6825640201568604, 1.0386985540390015, -1.2340060472488403 ] ]
[ [ 60.677982330322266, 0.7398380041122437, 5.365418910980225 ], [ 0.7398380041122437, 80.81163787841797, 2.2437360286712646 ], [ 5.365418910980225, 2.2437360286712646, 83.93975830078125 ] ]
true
null
null
null
null
null
6.165391
3.100363
null
CO_1262559869228208303900225
12625598692282083039002256486945391793902684617628879028521588761493443201370893053023181874757827381550550786627753326391382662690582549344100746890493696
2126306553908535237741894433908809959250589902626201837695365034183218951582206331481180637807829929832381516649046399046565353171092032859737787796055763
[ [ 7.826389789581299, 0, 0 ], [ 0, 7.826389789581299, 0 ], [ 0, 0, 7.826389789581299 ] ]
[ [ 6.476603984832764, 1.6362639665603638, 5.056698799133301 ], [ 5.223557949066162, 5.842400074005127, 3.0143790245056152 ], [ 1.535187005996704, 6.051718235015869, 1.6050089597702026 ], [ 0.21996499598026276, 2.139396905899048, 7.669658184051514 ], [ 3.5198020935058594, 1.3556970357894897, 3.0885419845581055 ], [ 2.8206119537353516, 6.9267048835754395, 3.6693880558013916 ], [ 3.2572340965270996, 5.472865104675293, 6.071747779846191 ], [ 7.37088680267334, 6.320364952087402, 3.3840339183807373 ], [ 6.955244064331055, 6.951913833618164, 0.4658859968185425 ], [ 1.2105350494384766, 2.8444321155548096, 5.371064186096191 ], [ 5.399656772613525, 3.6290268898010254, 7.690362930297852 ], [ 0.04177900031208992, 3.0269110202789307, 2.8537731170654297 ], [ 4.348252773284912, 7.491884231567383, 1.3500980138778687 ], [ 4.262914180755615, 3.1315948963165283, 5.340024948120117 ], [ 2.7246570587158203, 4.119479179382324, 3.414220094680786 ], [ 3.1048591136932373, 2.296596050262451, 7.378434181213379 ], [ 1.9689569473266602, 2.926456928253174, 1.3605849742889404 ], [ 2.328766107559204, 7.32611608505249, 7.496510982513428 ], [ 5.579141139984131, 6.47124719619751, 6.140250205993652 ], [ 0.4370720088481903, 0.15587599575519562, 6.3315582275390625 ], [ 1.4117549657821655, 0.5773590207099915, 1.608443021774292 ], [ 6.26266622543335, 0.7367470264434814, 2.7588980197906494 ], [ 7.051555156707764, 4.59299898147583, 1.4985339641571045 ], [ 5.5437140464782715, 1.1974749565124512, 7.53850793838501 ], [ 0.3018690049648285, 5.856188774108887, 5.368733882904053 ], [ 1.1390440464019775, 4.64448881149292, 7.344303131103516 ], [ 6.45428991317749, 4.190524101257324, 5.051449775695801 ], [ 4.245584011077881, 0.48805001378059387, 5.338366985321045 ], [ 5.195158004760742, 2.944422960281372, 2.460845947265625 ], [ 0.9614059925079346, 0.9480350017547607, 3.838381052017212 ], [ 3.686721086502075, 4.854386806488037, 1.0954639911651611 ] ]
[ true, true, true ]
Re31
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
31
1
0
[ 0, 0, 0 ]
[ "Re_iter1_3_mp-8642_vacancies_Vac_0_3500_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0672/MD_2333412701806194962250672.json
null
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4344471129670643307828846
4344471129670643307828846956844794627757676976361428062893441161446815069077587727761842156587310848734055466814013379127543821426050209996541902879116423
2025-04-16T21:44:51
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-140.89621
[ [ -1.3293849229812622, -0.8597280383110046, -0.5113311409950256 ], [ -1.9229145050048828, -2.754042625427246, 3.522651433944702 ], [ 2.431373119354248, -2.631834030151367, 1.6487741470336914 ], [ 1.6803556680679321, 1.1199228763580322, 0.9171864986419678 ], [ -0.157350555062294, 1.2460287809371948, 1.022640347480774 ], [ -0.2771068513393402, -2.1185214519500732, 1.1849037408828735 ], [ 1.1801494359970093, -1.1539156436920166, -0.8275665640830994 ], [ -1.3607746362686157, -0.4541685879230499, 0.3302980065345764 ], [ 3.713925838470459, -0.2669656276702881, -0.4535380005836487 ], [ -2.2816522121429443, 1.494337558746338, 0.3660549819469452 ], [ -1.3243685960769653, 1.7333292961120605, -1.424457311630249 ], [ 0.3023391664028168, -0.6987267136573792, -0.8785975575447083 ], [ -0.6416019201278687, 2.9520463943481445, -2.765188455581665 ], [ 0.37162885069847107, 3.3001961708068848, -0.4488474428653717 ], [ 1.2023701667785645, 0.04594362899661064, 0.725263237953186 ], [ -1.5870282649993896, -0.9538212418556213, -2.408257246017456 ] ]
[ [ 345.82763671875, -48.84475326538086, -2.0087618827819824 ], [ -48.84475326538086, 288.17193603515625, -3.1429390907287598 ], [ -2.0087618827819824, -3.1429390907287598, 316.9273681640625 ] ]
true
null
null
null
null
null
4.867384
2.639659
null
CO_4516445782177105561152243
4516445782177105561152243254373363930773865044759058850254562278574127082290868079283379512569169454810358321605625297027928581564816245483111867355232991
1903706115381064549047195980427029850744479678834906361791945458220060425324329086906598333699072751312575911395044377863347708516065734689945485273436568
[ [ 5.554282188415527, 0, 0 ], [ 2.7771389484405518, 4.810147762298584, 0 ], [ 0, 0, 6.259970188140869 ] ]
[ [ 2.073276996612549, 1.1323679685592651, 4.963655948638916 ], [ 0.40076300501823425, 0.6940780282020569, 3.1298820972442627 ], [ 5.202270984649658, 4.32716703414917, 3.2684528827667236 ], [ 5.501605987548828, 2.4372010231018066, 1.7634340524673462 ], [ 3.744191884994507, 1.697911024093628, 3.355954885482788 ], [ 4.153832912445068, 0.019919000566005707, 1.6716699600219727 ], [ 7.268535137176514, 3.0712239742279053, 3.352423906326294 ], [ 3.4376590251922607, 3.51921010017395, 1.7849639654159546 ], [ 5.873226165771484, 0.6016749739646912, 0.26403799653053284 ], [ 5.581906795501709, 2.3344619274139404, 4.784769058227539 ], [ 5.177571773529053, 4.0808000564575195, 0.19872300326824188 ], [ 3.52579402923584, 3.6942501068115234, 4.821719169616699 ], [ 2.1467950344085693, 1.22189199924469, 1.7051310539245605 ], [ 3.8292789459228516, 1.8202810287475586, 0.11091099679470062 ], [ 7.263235092163086, 2.990694999694824, 0.12436400353908539 ], [ 4.248578071594238, 0.027905000373721123, 4.942564010620117 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_elastic_B222_dist03_5_875_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4349573134545386715349040
4349573134545386715349040090784103143262099626310921022301979303386909789289478168445421510112499705404707746709181971622899829514643539585825350444502138
2025-04-16T15:44:29
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-311.6203
[ [ 18.483606338500977, 19.06067657470703, -11.03780460357666 ], [ 20.74291229248047, 22.07749366760254, -1.1486401557922363 ], [ 5.881732940673828, -4.218995571136475, -4.25115442276001 ], [ 10.606700897216797, -2.86476731300354, 2.2005960941314697 ], [ -1.6840037107467651, 5.160824298858643, -2.935966968536377 ], [ -4.884218215942383, 7.78233528137207, 1.116101622581482 ], [ -1.5315213203430176, -1.1865276098251343, 0.35037776827812195 ], [ -2.2100985050201416, -1.806653618812561, 1.11036217212677 ], [ 9.458505630493164, 3.311270236968994, -1.3809658288955688 ], [ 5.609119415283203, 4.2188029289245605, 4.207108020782471 ], [ 21.433818817138672, -20.40842628479004, 1.006971001625061 ], [ 14.084733963012695, -17.223981857299805, 10.286393165588379 ], [ -2.444298028945923, 2.4823336601257324, -1.6228693723678589 ], [ -1.9390918016433716, 1.7060463428497314, 0.3853168487548828 ], [ -4.8713603019714355, -7.563624382019043, -1.7206602096557617 ], [ -1.6166903972625732, -5.457268238067627, 3.315300941467285 ], [ 4.2535719871521, 6.7249674797058105, 0.5346671342849731 ], [ 3.8694393634796143, 7.054818153381348, 4.167025566101074 ], [ 2.6195592880249023, -1.7991082668304443, -1.2873096466064453 ], [ 1.5022598505020142, -1.7772854566574097, -0.13942134380340576 ], [ -21.227676391601562, 20.55661964416504, 0.527873694896698 ], [ -17.124008178710938, 14.194705963134766, 10.045628547668457 ], [ -9.883530616760254, -1.5198354721069336, -2.3770487308502197 ], [ -4.5878376960754395, -2.5703022480010986, 4.530228137969971 ], [ 1.6040185689926147, 1.731676459312439, -0.027836469933390617 ], [ 1.5784425735473633, 2.0757627487182617, 1.418201208114624 ], [ 1.8471183776855469, -5.961108207702637, -4.643337726593018 ], [ 5.006773471832275, -7.708917140960693, -0.12598848342895508 ], [ -4.530543804168701, 2.5468053817749023, -4.01473331451416 ], [ -8.282574653625488, 0.7447178959846497, 1.3525972366333008 ], [ -19.73237419128418, -18.320337295532227, -10.522356986999512 ], [ -22.032045364379883, -21.04251480102539, 0.6806973814964294 ] ]
[ [ 307.5553283691406, 5.4687418937683105, 0.10626299679279327 ], [ 5.4687418937683105, 307.6885986328125, 1.113847017288208 ], [ 0.10626299679279327, 1.113847017288208, 209.66664123535156 ] ]
true
null
null
null
null
null
30.473953
12.012652
null
CO_7857178886274621685086958
7857178886274621685086958887697247266279287906470559267065421386129409575667715079132047869513872002096581918939141635547780287886604761373876419844817317
6296217971986911547032523720800203428677570559668301358840782916150378130207991109637538390075392670044899515614345943503243523037743354409493572164747813
[ [ 7.143413066864014, 0, 0 ], [ 0, 7.143413066864014, 0 ], [ 0, 0, 10.204874992370605 ] ]
[ [ 0.03240799903869629, 0.04089599847793579, 0.014964000321924686 ], [ 0.10672900080680847, 0.05887399986386299, 4.002983093261719 ], [ 0.08197200298309326, 4.020479202270508, 0.03357499837875366 ], [ 0.020741000771522522, 4.019288063049316, 3.9566171169281006 ], [ 3.9778919219970703, 0.04617699980735779, 0.006498999893665314 ], [ 4.017098903656006, 0.11286599934101105, 3.9329309463500977 ], [ 3.988523006439209, 3.937566041946411, 0.031008999794721603 ], [ 3.9600980281829834, 3.925997018814087, 4.0260910987854 ], [ 0.07683199644088745, 1.9626710414886475, 2.0154590606689453 ], [ 0.00395999988541007, 1.95134699344635, 5.990829944610596 ], [ 0.03995399922132492, 5.883248805999756, 1.9967060089111328 ], [ 0.11998999863862991, 5.958198070526123, 5.983238220214844 ], [ 4.003693103790283, 1.9901679754257202, 2.006747007369995 ], [ 4.00092887878418, 1.9708160161972046, 5.8944411277771 ], [ 4.032135009765625, 5.872774124145508, 2.048084020614624 ], [ 3.9295079708099365, 5.943388938903809, 5.951817989349365 ], [ 1.9782400131225586, 0.08585900068283081, 1.9576040506362915 ], [ 2.0040841102600098, 0.006142000202089548, 5.97799015045166 ], [ 1.9776519536972046, 3.9342761039733887, 1.9879380464553833 ], [ 2.0347890853881836, 3.9949700832366943, 5.934882164001465 ], [ 5.928985118865967, 0.09068799763917923, 1.9936649799346924 ], [ 5.901771068572998, 0.05683499947190285, 5.975639820098877 ], [ 5.9544501304626465, 3.9076669216156006, 2.0319299697875977 ], [ 5.930394172668457, 3.994297981262207, 5.9317708015441895 ], [ 1.9593909978866577, 1.988031029701233, 0.046886999160051346 ], [ 2.0466198921203613, 2.0421578884124756, 3.9399209022521973 ], [ 2.062598943710327, 5.973557949066162, 0.02770799957215786 ], [ 1.996135950088501, 5.904871940612793, 3.9709460735321045 ], [ 5.922904968261719, 2.052751064300537, 0.01881200075149536 ], [ 5.9470720291137695, 2.056691884994507, 3.9753570556640625 ], [ 5.952408790588379, 5.910305023193359, 0.008117999881505966 ], [ 5.909193992614746, 5.954522132873535, 3.9740099906921387 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_4_9", "Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_4_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4360636267082331646787374
4360636267082331646787374726583022783715327769603399600681522596119636400918930893066500172904530138996971755971691764672523984265072290717835067670520573
2025-04-16T18:38:16
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-200.468338
[ [ -1.695388674736023, 0.08314485847949982, 1.250515341758728 ], [ -2.8197152614593506, -0.07770924270153046, 0.3732045888900757 ], [ -0.07440730929374695, 2.8353095054626465, -1.3415696620941162 ], [ -1.2554383277893066, 0.3007081151008606, -1.0825586318969727 ], [ -2.2246768474578857, -0.7798760533332825, 0.07464458793401718 ], [ 1.2686874866485596, -0.033054888248443604, -0.8259609937667847 ], [ 0.7662203311920166, 0.6654720902442932, -1.1430838108062744 ], [ 0.6468408703804016, 0.11040069907903671, -0.511620819568634 ], [ -1.1776442527770996, 0.05319543182849884, 0.5790755748748779 ], [ 2.213735818862915, -0.13939042389392853, -0.7709904909133911 ], [ 1.1627159118652344, 1.6177964210510254, -1.5082775354385376 ], [ 1.0301538705825806, -0.5423186421394348, 1.0578606128692627 ], [ 0.07037965208292007, -0.3067646026611328, 1.236079454421997 ], [ -0.33977848291397095, -1.4701370000839233, 0.8748221397399902 ], [ 0.11222600936889648, 1.1240979433059692, -0.3185695707798004 ], [ 1.7313653230667114, -1.1341397762298584, 1.7987977266311646 ], [ 0.5847088098526001, -2.306755781173706, 0.2573314309120178 ] ]
[ [ -1.202038049697876, 2.4645330905914307, 2.615402936935425 ], [ 2.4645330905914307, -8.801502227783203, -0.8823180198669434 ], [ 2.615402936935425, -0.8823180198669434, 10.255922317504883 ] ]
true
null
null
null
null
null
3.137567
1.945425
null
CO_1197765090673829573731835
11977650906738295737318353401482096910429999078623881136768939798433196386744117517155694138860305309691200595504364874651781420127840966799681133867877975
7024677468215499715202513330179466716059142031158927913247987262363029979818758313304974070299889802325548913238953070554091803745594572468551904045508935
[ [ 5.802475929260254, 0, 0 ], [ -2.901237964630127, 5.025091171264648, 0 ], [ 0, 0, 9.392497062683105 ] ]
[ [ 2.0050880908966064, 2.4749999046325684, 4.050386905670166 ], [ 1.295611023902893, 4.036369800567627, 0.86216801404953 ], [ 0.6682389974594116, 1.5065250396728516, 1.7744779586791992 ], [ 1.845782995223999, 2.428658962249756, 8.532123565673828 ], [ 2.128415107727051, 4.953371047973633, 2.8346331119537354 ], [ -1.1053539514541626, 2.857948064804077, 9.138887405395508 ], [ -1.117285966873169, 4.174369812011719, 2.131695032119751 ], [ 3.0555620193481445, 0.20460499823093414, 4.508076190948486 ], [ 3.578552007675171, 2.1060791015625, 6.259282112121582 ], [ -2.499692916870117, 4.865840911865234, 4.8728790283203125 ], [ -2.606740951538086, 4.995420932769775, 9.04051399230957 ], [ 0.2560249865055084, 1.9353289604187012, 6.449586868286133 ], [ 1.6033519506454468, 4.311220169067383, 6.53545618057251 ], [ -0.8763610124588013, 2.5757710933685303, 3.8925070762634277 ], [ -1.119776964187622, 4.279642105102539, 6.909422874450684 ], [ 3.118124008178711, 1.9608169794082642, 1.6125760078430176 ], [ 3.373080015182495, 0.6312170028686523, 8.516207695007324 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_interstitials_HCP2_dbP2_875_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4362639930622079570285797
4362639930622079570285797433025472433048859518858212809338315493404977964014574940576308538365698350880583256640403900750668235076520996049452078146477074
2025-04-16T17:52:43
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-280.637695
[ [ -0.893714427947998, 0.9528135061264038, -1.7031652927398682 ], [ 1.9787601232528687, 1.3084931373596191, -3.6560990810394287 ], [ -1.3329663276672363, -5.420236587524414, -4.664978981018066 ], [ -5.2511820793151855, -1.3085277080535889, -0.5289092063903809 ], [ -1.3818494081497192, -8.27936840057373, 7.034095287322998 ], [ -4.135585784912109, 2.402653455734253, -9.195351600646973 ], [ 3.0207064151763916, -5.757978439331055, -1.3077269792556763 ], [ -0.9757916927337646, 4.176792144775391, 4.330193519592285 ], [ 0.5814659595489502, 1.0904947519302368, 10.076408386230469 ], [ -6.447001934051514, 2.1988003253936768, -2.2418582439422607 ], [ 0.8271322846412659, -2.354581832885742, 0.6306406855583191 ], [ 1.7279783487319946, -0.6613494157791138, -2.4336345195770264 ], [ -0.137197345495224, -4.097344398498535, -1.147680401802063 ], [ 5.049134254455566, 4.535140037536621, -3.9790618419647217 ], [ 4.456068992614746, 3.2974157333374023, 1.3268448114395142 ], [ 1.5860856771469116, -1.7612485885620117, -2.798382520675659 ], [ 2.3261826038360596, 8.91632080078125, 2.766599655151367 ], [ 3.811582326889038, 4.288511753082275, 1.103622555732727 ], [ 3.029676914215088, -4.616796493530273, 0.15830719470977783 ], [ -1.7840131521224976, -1.4499232769012451, -0.9017730951309204 ], [ 1.230729341506958, 0.5732436180114746, 2.186812400817871 ], [ -0.7249270677566528, 4.628572940826416, -8.537116050720215 ], [ -4.039066314697266, 4.088434219360352, 3.1030774116516113 ], [ 2.6423168182373047, 0.715120255947113, -0.255308598279953 ], [ 6.06059455871582, -2.1301403045654297, 3.8130409717559814 ], [ 0.9934687614440918, -0.5223029851913452, 5.623294830322266 ], [ 1.491577386856079, -0.12763801217079163, -0.6119850277900696 ], [ -1.967321753501892, -2.470658302307129, 4.019327640533447 ], [ 1.5655134916305542, 7.121365070343018, 2.824861526489258 ], [ -4.788868427276611, -2.589458703994751, 2.8540923595428467 ], [ -6.367824554443359, -5.127010345458984, -10.28221321105957 ], [ -2.151484727859497, -1.6198081970214844, 2.394056558609009 ] ]
[ [ 617.9944458007812, 0.2595759928226471, 16.85231590270996 ], [ 0.2595759928226471, 653.1688842773438, 11.443140029907227 ], [ 16.85231590270996, 11.443140029907227, 641.73486328125 ] ]
true
null
null
null
null
null
13.136184
6.043641
null
CO_9805924981972833431709977
9805924981972833431709977088776281845771465652546860224730873655616653020449021347205011893972155575789452956209782453511277635452239604608743082306938607
1984886002519898219711605889786113997503241629732852581438326378608461207477251380563259671606544470273290740355365680937804967423032029651400335005934604
[ [ 7.826389789581299, 0, 0 ], [ 0, 7.826389789581299, 0 ], [ 0, 0, 5.47847318649292 ] ]
[ [ 7.8115620613098145, 2.3388020992279053, 2.507499933242798 ], [ 7.685867786407471, 2.170639991760254, 4.948978900909424 ], [ 0.039246998727321625, 6.136268138885498, 2.3675100803375244 ], [ 0.13541199266910553, 6.290063858032227, 5.09602689743042 ], [ 3.8977839946746826, 1.772873044013977, 1.9852839708328247 ], [ 4.007187843322754, 1.8156349658966064, 5.227197170257568 ], [ 3.8694560527801514, 5.868868827819824, 2.226989984512329 ], [ 3.967816114425659, 5.393776893615723, 4.811820030212402 ], [ 7.753742218017578, 0.33189600706100464, 0.8204990029335022 ], [ 0.07251200079917908, 0.23136599361896515, 3.4762730598449707 ], [ 0.04162000119686127, 4.136347770690918, 0.865710973739624 ], [ 0.06710399687290192, 4.335319995880127, 4.032411098480225 ], [ 3.878787040710449, 7.568981170654297, 0.6694920063018799 ], [ 3.827086925506592, 7.626737117767334, 3.7554690837860107 ], [ 3.7375741004943848, 3.7876369953155518, 1.0239659547805786 ], [ 3.946073055267334, 3.577883005142212, 3.430124044418335 ], [ 1.7533810138702393, 1.8987560272216797, 0.7940009832382202 ], [ 2.0125250816345215, 1.8323140144348145, 3.4347128868103027 ], [ 1.968390941619873, 5.864760875701904, 0.7806379795074463 ], [ 2.0452799797058105, 5.9849162101745605, 3.6871230602264404 ], [ 5.966872215270996, 2.013974905014038, 1.1084860563278198 ], [ 5.724708080291748, 1.6655060052871704, 3.651850938796997 ], [ 6.0096821784973145, 5.533214092254639, 0.7526050209999084 ], [ 5.8386712074279785, 5.985889911651611, 3.7748610973358154 ], [ 1.8691240549087524, 7.801713943481445, 1.9888750314712524 ], [ 1.8664319515228271, 0.12975099682807922, 4.838685035705566 ], [ 1.7796729803085327, 4.02335786819458, 2.35673189163208 ], [ 2.1350009441375732, 3.810774087905884, 4.804286003112793 ], [ 5.722850799560547, 7.480647087097168, 2.0271480083465576 ], [ 6.00753116607666, 0.031560998409986496, 5.002157211303711 ], [ 6.185728073120117, 4.086503982543945, 2.6915929317474365 ], [ 5.7711567878723145, 3.695518970489502, 4.977672100067139 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter2_3_mp-8642_elastic_B222_dist03_5_3500_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0672/MD_2333412701806194962250672.json
null
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4371365753878871493273533
4371365753878871493273533795200068856009268262628024241020830809473532977282189947840458130778275104195191097446841005874085828301327462546115901998069697
2025-04-16T21:52:07
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-96.677864
[ [ 0.12617681920528412, -0.2761041522026062, 1.511371374130249 ], [ -0.3569750487804413, 0.4527839124202728, -1.1227834224700928 ], [ 0.49439823627471924, -0.30761489272117615, -1.0252561569213867 ], [ -0.11200801283121109, -0.1346289962530136, -0.07636342942714691 ], [ 0.014212840236723423, 0.702873170375824, 0.07203757017850876 ], [ -0.22052344679832458, -0.5541407465934753, 0.7951857447624207 ], [ -0.24542300403118134, -0.04077865928411484, 1.3469856977462769 ], [ 0.3001432716846466, 0.15746085345745087, -1.5011087656021118 ] ]
[ [ -7.062310218811035, 0.11318500339984894, -0.22282999753952026 ], [ 0.11318500339984894, -8.515506744384766, 0.6937519907951355 ], [ -0.22282999753952026, 0.6937519907951355, -10.482154846191406 ] ]
true
null
null
null
null
null
1.541557
1.097902
null
CO_1018454046490679938934848
10184540464906799389348483964959598502678477931710860239888887253117280521122651603825158028637419230171140614613883375372643076215751310397480661291691860
8276021569446216802017984697763684055094532667506668398322221051812110497348165655587317362968920664578205272267278765614362673759733031811475554066382367
[ [ 1.392475962638855, -2.411839008331299, 0 ], [ 1.392475962638855, 2.411839008331299, 0 ], [ 0, 0, 20.20488166809082 ] ]
[ [ 1.43163001537323, -0.6794490218162537, 2.2256340980529785 ], [ 0.12775099277496338, -0.011138999834656715, 4.492533206939697 ], [ 1.3381470441818237, -0.6666880249977112, 6.8846588134765625 ], [ 1.4141680002212524, 0.9120349884033203, 9.03804874420166 ], [ 1.4640079736709595, -0.8440150022506714, 11.289984703063965 ], [ 1.5129289627075195, 0.9260349869728088, 13.457210540771484 ], [ 0.11765100061893463, 0.06233299896121025, 15.78570556640625 ], [ 1.3650109767913818, 0.796002984046936, 18.08057975769043 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_2_mp-975065_vacancies_Vac_0_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5003/MD_1166700323867994481595003.json
null
{"materials-project-id": "mp-975065", "hash": "1166700323867994481595003012731612913451374779552910914508494442708281527327774411196364882852251766998813752825233432958852013164357868748529075174082745", "id": "MD_1166700323867994481595003"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4363425129988589042416210
4363425129988589042416210454940839482832561165490596264873845515157532688006174555229487484857640974639027507278464349374314253804787164442181283888863484
2025-04-16T21:22:14
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-92.355759
[ [ 1.781186819076538, 2.809094190597534, 0.83709716796875 ], [ -2.183854579925537, -1.9776440858840942, -1.0274962186813354 ], [ 1.6663191318511963, 0.5041446685791016, -2.928365707397461 ], [ 1.808603048324585, -0.846182107925415, -0.938022792339325 ], [ -2.8641226291656494, 1.8062069416046143, 3.4671287536621094 ], [ 0.507964015007019, -0.9934832453727722, 1.8079782724380493 ], [ -0.928928792476654, 0.5760270953178406, -0.7786487936973572 ], [ 0.21250799298286438, -1.87814462184906, -0.43951189517974854 ] ]
[ [ -1.1605819463729858, 4.565186023712158, -5.445121765136719 ], [ 4.565186023712158, -2.4317100048065186, 1.4795949459075928 ], [ -5.445121765136719, 1.4795949459075928, -2.514918088912964 ] ]
true
null
null
null
null
null
4.846294
2.802065
null
CO_3732517306541024505105975
3732517306541024505105975408002193271309600754753657265123196777390315509415887757067899851967078616508249061576545733832932286145575896281333232345173243
13295140525036450083831815440625747368069816679508491149339093021040273627297808298930938653525310526204337598489635707840102866615468150023879543220168377
[ [ 5.154942035675049, 0, 0 ], [ 0, 5.3819169998168945, 0 ], [ 0, 1.481261968612671, 4.937539100646973 ] ]
[ [ 4.867889881134033, 5.715951919555664, 2.170604944229126 ], [ 3.4487690925598145, 3.998823881149292, 1.6562479734420776 ], [ 0.843861997127533, 3.0319430828094482, 2.100783109664917 ], [ 1.6759339570999146, 4.296839237213135, 4.255331039428711 ], [ 4.559654235839844, 3.0673599243164062, 3.8574531078338623 ], [ 0.1342889964580536, 6.273073196411133, 4.7364888191223145 ], [ 2.839423894882202, 6.439174175262451, 3.772183895111084 ], [ 2.2499420642852783, 1.1964839696884155, 1.1510939598083496 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_8_3500_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4348017738199548284213880
434801773819954828421388061973046686453702831623366396210205314867106275464588067064894847828852946694044496941391430305466452435052272473864137315359264
2025-04-16T18:18:40
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-186.669571
[ [ 1.0681908130645752, -0.12635451555252075, 0.06017469987273216 ], [ 0.7937209010124207, -0.30067378282546997, 0.2350776195526123 ], [ -0.14873071014881134, 1.2818430662155151, 0.15414221584796906 ], [ 0.3158714771270752, 1.2775683403015137, -0.2424568086862564 ], [ -0.048195019364356995, -0.4518825113773346, 0.08340471982955933 ], [ 0.09232276678085327, -0.733454704284668, -0.01961587928235531 ], [ -0.8091138601303101, -0.09737423062324524, -0.07411661744117737 ], [ -1.1732852458953857, -0.0033756999764591455, -0.3287421762943268 ], [ 0.6638361811637878, 0.1101258173584938, 0.37227559089660645 ], [ 0.40511900186538696, -0.06901323795318604, -0.31288453936576843 ], [ -0.024549469351768494, 1.0447626113891602, 0.011053499765694141 ], [ 0.028749730437994003, 0.6964975595474243, 0.035377681255340576 ], [ -0.1781398057937622, -1.3955100774765015, -0.12025085836648941 ], [ 0.45180678367614746, -0.9914114475250244, -0.04962358996272087 ], [ -0.6997005343437195, -0.12596671283245087, -0.07279609143733978 ], [ -0.7376800179481506, -0.11549588292837143, 0.26923367381095886 ] ]
[ [ -18.593996047973633, 0.13799400627613068, -0.6185939908027649 ], [ 0.13799400627613068, -41.37744903564453, 0.25029799342155457 ], [ -0.6185939908027649, 0.25029799342155457, -48.10232925415039 ] ]
true
null
null
null
null
null
1.411964
0.929612
null
CO_8889837579665156487829153
8889837579665156487829153219832964101190489695244401757532423564011983521032881281409246893223100060900466357382186264737051239697532752722058822862368543
3630656481832468852883204128747633140001242270619626974780177383568864918026486705136112254878296328046061318071616420423328112000331086631034691478249680
[ [ 2.5307559967041016, -6.261995792388916, 0 ], [ 2.5307559967041016, 6.261995792388916, 0 ], [ 0, 0, 8.994272232055664 ] ]
[ [ 1.4459019899368286, -0.7292649745941162, 3.4356489181518555 ], [ 1.4936219453811646, -0.7234029769897461, 7.888869762420654 ], [ 2.855098009109497, 1.6719199419021606, 3.4092490673065186 ], [ 2.8301260471343994, 1.682494044303894, 7.954439163208008 ], [ 2.8018760681152344, -3.1787309646606445, 3.3915529251098633 ], [ 2.85427188873291, -3.1192259788513184, 7.917023181915283 ], [ 4.186369895935059, -0.7465739846229553, 3.456516981124878 ], [ 4.243268013000488, -0.7398020029067993, 7.966482162475586 ], [ 1.4911190271377563, 0.8370280265808105, 1.1317739486694336 ], [ 1.485595941543579, 0.8990849852561951, 5.701962947845459 ], [ 2.8228819370269775, 3.2309629917144775, 1.1826859712600708 ], [ 2.782881021499634, 3.2801010608673096, 5.629459857940674 ], [ 2.879601001739502, -1.5274579524993896, 1.2126230001449585 ], [ 2.782557964324951, -1.6026140451431274, 5.665163993835449 ], [ 4.225252151489258, 0.8954179883003235, 1.196202039718628 ], [ 4.208903789520264, 0.8727189898490906, 5.681313991546631 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_elastic_B222_dist03_2_11", "Re_iter0_T875_0_mp-8_elastic_B222_dist03_2_23" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4348543365786889278030212
4348543365786889278030212297125049452005787364445939033317166929036722413341760784001702831269765977579688861471815525198703955893790956485128708397882110
2025-04-16T18:26:51
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-110.092636
[ [ 29.072895050048828, 20.604358673095703, 63.22365188598633 ], [ 24.476360321044922, 27.79429817199707, -3.2351558208465576 ], [ 21.285409927368164, -3.657426118850708, 73.88249969482422 ], [ 9.503094673156738, -3.6186625957489014, -2.713968276977539 ], [ 5.872568130493164, 10.325332641601562, 91.53099060058594 ], [ -3.484436511993408, 9.894960403442383, -4.238101959228516 ], [ 4.905498504638672, -6.341335296630859, 80.29432678222656 ], [ -1.1441797018051147, -1.9911919832229614, -3.3240978717803955 ], [ 8.590331077575684, 0.37507471442222595, 4.978099822998047 ], [ -10.524531364440918, 2.3253514766693115, -29.8717041015625 ], [ 25.098285675048828, -23.965362548828125, -1.296185851097107 ], [ -0.4371538758277893, -22.902008056640625, -39.54961395263672 ], [ -0.7715507745742798, 1.107061743736267, 0.920150876045227 ], [ -7.468011379241943, -0.10979542881250381, -95.9047622680664 ], [ -1.4678758382797241, -10.403685569763184, 3.0807735919952393 ], [ -10.803449630737305, -12.594712257385254, -81.97367858886719 ], [ 1.5213631391525269, 8.936384201049805, 2.5600218772888184 ], [ -1.2336307764053345, 11.318133354187012, -73.34821319580078 ], [ 1.7634334564208984, -1.2013318538665771, 2.5661864280700684 ], [ -10.00835132598877, -0.8484833836555481, -80.46029663085938 ], [ -24.25215721130371, 26.37917137145996, 0.11887344717979431 ], [ -31.616456985473633, 24.707204818725586, -77.86392211914062 ], [ -10.388731956481934, -2.120316743850708, 1.8115992546081543 ], [ -18.390804290771484, 2.3975749015808105, -71.55938720703125 ], [ 7.826922416687012, 3.251689910888672, 96.22480010986328 ], [ 0.4331137239933014, 1.4264800548553467, -1.8352525234222412 ], [ 8.354584693908691, -7.065173625946045, 85.35053253173828 ], [ 3.614220380783081, -9.811384201049805, -4.628415107727051 ], [ 11.454939842224121, 2.376357316970825, 30.709407806396484 ], [ -8.45449447631836, 1.8934202194213867, -5.925487041473389 ], [ 1.4809945821762085, -23.56646728515625, 41.37108612060547 ], [ -24.80827522277832, -24.915058135986328, -0.8927003741264343 ] ]
[ [ 561.6229248046875, -9.847453117370605, 125.7978744506836 ], [ -9.847454071044922, 513.5278930664062, -10.211714744567871 ], [ 125.7978744506836, -10.211714744567871, 1189.2550048828125 ] ]
true
null
null
null
null
null
96.597341
43.71627
null
CO_3910354377975785012741360
3910354377975785012741360072821767738133435191340369350778896977929162700492155892517602309329956283053647482447787369015789002082826533152784922274978310
3280829795306192286158192257185763348452024253961905601068354421152375425217992735268025451769493653688781404668271436011357054247061917628648546487883004
[ [ 7.143413066864014, 0, 0 ], [ 0, 7.143413066864014, 0 ], [ 2.14302396774292, 0, 7.143413066864014 ] ]
[ [ 0.09396900236606598, 0.08890800178050995, 0.12928099930286407 ], [ 7.195074081420898, 0.022299999371170998, 4.004985809326172 ], [ 0.09768199920654297, 3.976551055908203, 0.06701300293207169 ], [ 7.2084431648254395, 4.009943008422852, 3.9512779712677 ], [ 4.009377956390381, 0.025016000494360924, 0.07638300210237503 ], [ 3.963737964630127, 0.07609099894762039, 4.006772041320801 ], [ 4.004847049713135, 3.949026107788086, 0.1335500031709671 ], [ 3.9271650314331055, 3.9786019325256348, 4.018033027648926 ], [ 7.186704158782959, 2.0573019981384277, 1.9652169942855835 ], [ 7.149506092071533, 2.049818992614746, 5.875042915344238 ], [ 7.17985200881958, 5.923489093780518, 2.056452989578247 ], [ 7.228456020355225, 5.914229869842529, 5.906830787658691 ], [ 3.954948902130127, 2.0253798961639404, 2.059314012527466 ], [ 4.008016109466553, 1.993278980255127, 5.895697116851807 ], [ 3.9324169158935547, 5.9771928787231445, 2.044877052307129 ], [ 3.9783968925476074, 5.898341178894043, 5.860519886016846 ], [ 2.0190229415893555, 0.08629100024700165, 2.049069881439209 ], [ 1.9760910272598267, 0.036354999989271164, 5.886746883392334 ], [ 2.0004019737243652, 3.9554290771484375, 2.0050039291381836 ], [ 1.9662790298461914, 4.006560802459717, 5.8484392166137695 ], [ 5.929274082183838, 0.017111999914050102, 2.0432839393615723 ], [ 5.894269943237305, 0.08707399666309357, 5.88737678527832 ], [ 5.9173197746276855, 3.959451913833618, 2.0167510509490967 ], [ 5.95198392868042, 4.029575824737549, 5.8993000984191895 ], [ 1.9773199558258057, 2.020561933517456, 0.08936300128698349 ], [ 2.0455570220947266, 2.028170108795166, 4.007956027984619 ], [ 2.040700912475586, 5.954823017120361, 0.06645800173282623 ], [ 1.9736239910125732, 5.926091194152832, 3.9872379302978516 ], [ 5.921681880950928, 1.9644429683685303, 0.02938999980688095 ], [ 5.891274929046631, 2.0299620628356934, 4.010533809661865 ], [ 5.913585186004639, 5.885624885559082, 0.07336100190877914 ], [ 5.911717891693115, 5.959033966064453, 3.9920589923858643 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_3_mp-8642_elastic_B222_dist03_10_8", "Re_iter0_T875_3_mp-8642_elastic_B222_dist03_10_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4354767493668209596152155
4354767493668209596152155455223959595884353989578223214900092661364861404998818821416754251096682240332565494144956251355933693784331182371870439490047327
2025-04-16T16:29:44
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-195.993622
[ [ -0.4725244343280792, -0.4482504427433014, 0.5244418978691101 ], [ -2.3078935146331787, -1.208691120147705, 1.8975657224655151 ], [ -1.5335326194763184, 1.109771966934204, 1.5206654071807861 ], [ -0.24753721058368683, -1.5697197914123535, -1.2346848249435425 ], [ -0.19762954115867615, -0.4787314534187317, -0.45904451608657837 ], [ 0.10133858025074005, 1.516198992729187, -0.07325118780136108 ], [ 1.0119534730911255, 1.816635251045227, 1.4323853254318237 ], [ -0.43878552317619324, 1.375225305557251, -0.1841900646686554 ], [ 0.49032875895500183, 1.5646967887878418, -0.4125897288322449 ], [ -0.07759305089712143, 1.988077998161316, 0.3143935799598694 ], [ -0.6491802334785461, -1.1485862731933594, -0.197471022605896 ], [ 1.2011773586273193, -2.198047161102295, -1.411393642425537 ], [ 0.5028824806213379, -0.08994501829147339, -0.09286440163850784 ], [ 2.367779493331909, 0.18428845703601837, -2.054989814758301 ], [ 1.0595608949661255, -0.8477703928947449, 0.7860835790634155 ], [ -0.8102357983589172, -1.5652738809585571, -0.355138897895813 ] ]
[ [ 7.001636981964111, 7.497340202331543, -2.4248409271240234 ], [ 7.497340202331543, 13.588800430297852, -2.2708499431610107 ], [ -2.4248409271240234, -2.2708499431610107, 12.639143943786621 ] ]
true
null
null
null
null
null
3.223052
1.852111
null
CO_3257478280629315464731044
3257478280629315464731044332631000121636236714021725610842079719183844389792025199931896179950540195450857991300622253714874569761967232069007984863803376
10006807432953102524235306275517409765851632304517575224632282068915529612498653429296366795160255987841856129170686042746276147793303144970847720416809466
[ [ 5.554282188415527, 0, 0 ], [ 2.7771389484405518, 4.810147762298584, 0 ], [ -1.3414219617843628, -2.3234119415283203, 8.942813873291016 ] ]
[ [ 2.7948830127716064, 2.9760239124298096, 3.394956111907959 ], [ 0.14777100086212158, -1.522618055343628, 7.814356803894043 ], [ 4.31859016418457, 0.5491549968719482, 3.1541008949279785 ], [ 4.160143852233887, 0.9010369777679443, 7.873114109039307 ], [ 5.521240234375, 3.097946882247925, 3.362637996673584 ], [ 2.863744020462036, -1.778975009918213, 7.768301010131836 ], [ 1.3341399431228638, 0.5492069721221924, 3.276228904724121 ], [ 1.5010499954223633, 0.6716300249099731, 7.919215202331543 ], [ 6.863554000854492, 3.71513295173645, 1.1474679708480835 ], [ 4.023612976074219, -0.8378130197525024, 5.506877899169922 ], [ 2.790795087814331, 1.50245201587677, 1.1689670085906982 ], [ 2.4626190662384033, 1.764428973197937, 5.790043830871582 ], [ 4.084932804107666, 3.915239095687866, 1.1529619693756104 ], [ 1.1262420415878296, -0.7245110273361206, 5.720037937164307 ], [ 5.428843021392822, 1.4942810535430908, 0.983240008354187 ], [ 5.366285800933838, 1.661383032798767, 5.509994983673096 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_elastic_B222_dist03_11_875_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4357895538609342863955881
4357895538609342863955881866855702540806845280006304751480536625129937738652954395903244276964974630851652230371030057795972452652923596925523470692679176
2025-04-16T21:30:02
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-194.124496
[ [ -0.7583003640174866, -0.1728029102087021, 0.6869640946388245 ], [ -0.6321173906326294, -1.3231340646743774, -1.0817738771438599 ], [ -0.13922439515590668, -1.5835890769958496, -1.2996246814727783 ], [ -1.4850845336914062, 0.9498626589775085, -2.854607343673706 ], [ 1.3055176734924316, 1.0776770114898682, 1.3072739839553833 ], [ -0.5958862900733948, 0.5393655300140381, 1.2200980186462402 ], [ 0.06759878993034363, 0.028204159811139107, 0.22267091274261475 ], [ 0.6624693274497986, 0.8056403398513794, -0.8174919486045837 ], [ -0.5148046016693115, 0.313283771276474, -1.7324138879776 ], [ 2.8094589710235596, 1.9916735887527466, 0.5489163398742676 ], [ -0.1705399453639984, -0.23251685500144958, 0.6085153222084045 ], [ -0.7335994839668274, -1.4433072805404663, 1.905426263809204 ], [ 0.47701382637023926, 1.2611405849456787, -0.2921845614910126 ], [ 0.18699859082698822, 1.1851478815078735, 0.48133373260498047 ], [ -0.5982770919799805, 0.004183339886367321, -0.20898935198783875 ], [ 0.11876331269741058, -3.40104341506958, 1.305895209312439 ] ]
[ [ -2.5558269023895264, 7.807228088378906, 15.599669456481934 ], [ 7.807228088378906, 9.40404224395752, -10.705118179321289 ], [ 15.599669456481934, -10.705118179321289, 42.66123580932617 ] ]
true
null
null
null
null
null
3.645074
1.804646
null
CO_9788798209039449542730257
9788798209039449542730257725788215106828783208326694972665036312258667270183870056217026870330075876744356317273498941598853008664050000610505115222067724
8677585061054138740723216468361182695374584726202691507395731867632603268052763102328280915766937799275137789585549579722421907502396583621013958335568700
[ [ 5.738677978515625, 0, 0 ], [ 2.6879029273986816, 4.860576152801514, 0 ], [ -2.2487549781799316, 1.2435640096664429, 8.565662384033203 ] ]
[ [ 2.527772903442383, 1.3980369567871094, 3.1941399574279785 ], [ 2.335684061050415, 1.67991304397583, 7.521943092346191 ], [ 6.737086772918701, 3.9064269065856934, 3.34907603263855 ], [ 0.8167909979820251, 4.008467197418213, 7.671464920043945 ], [ 5.267162799835205, 1.2933590412139893, 3.1160149574279785 ], [ -0.549934983253479, 1.6176069974899292, 7.461577892303467 ], [ 3.8875749111175537, 3.8162550926208496, 3.2503819465637207 ], [ 3.5625898838043213, 3.965472936630249, 7.519372940063477 ], [ 1.4479199647903442, 2.110107898712158, 1.1526930332183838 ], [ 0.7617530226707458, 2.216344118118286, 5.287721157073975 ], [ 5.701157093048096, 4.439981937408447, 0.9968699812889099 ], [ 5.221599102020264, 4.789437770843506, 5.278625965118408 ], [ 4.267815113067627, 1.9195209741592407, 1.0618319511413574 ], [ 3.7513809204101562, 2.2487080097198486, 5.299467086791992 ], [ 2.9553771018981934, 4.493452072143555, 1.0388569831848145 ], [ 2.2788870334625244, 4.9300217628479, 5.3252692222595215 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_elastic_B222_dist03_8_875_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4357583101707410309491854
4357583101707410309491854821713763007034403758612196146445124051859803858562409361499562786163749653596160792759753028840258907195690065197187852520798032
2025-04-17T18:26:41
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-91.523888
[ [ 0.24582675099372864, -0.9185333251953125, 0.2778395712375641 ], [ 1.1282809972763062, -0.0279625803232193, 1.1973968744277954 ], [ 4.966422080993652, 1.0166760683059692, 1.170973777770996 ], [ 0.41823610663414, 1.856115460395813, -0.29548367857933044 ], [ 0.5943220853805542, -1.7640339136123657, -0.033253591507673264 ], [ -4.02288293838501, -2.2471094131469727, -1.8438217639923096 ], [ -1.7628191709518433, 2.3678767681121826, -0.20300078392028809 ], [ -1.5673778057098389, -0.28313931822776794, -0.2705773711204529 ] ]
[ [ -2.6820619106292725, 0.5870140194892883, 1.9203929901123047 ], [ 0.5870140194892883, -7.231545925140381, -1.3151789903640747 ], [ 1.9203929901123047, -1.3151789903640747, -4.307395935058594 ] ]
true
null
null
null
null
null
5.202899
2.645487
null
CO_8642059437938939713786642
8642059437938939713786642271797052691216405022972021309595909527267819365579387717231531215740079893918157372714221861986306503469941382715206117481906887
11102891273738864535849806260959227368472275377632775064749710000023987631456442452523579900117650242903179501976392710104908180800709231217251499449731177
[ [ 5.154942035675049, 0, 0 ], [ 0, 5.3819169998168945, 0 ], [ 0, -1.481261968612671, 4.937539100646973 ] ]
[ [ 0.287788987159729, 3.399399995803833, 2.714154005050659 ], [ 2.9677069187164307, 0.20787200331687927, 1.9905610084533691 ], [ 1.657336950302124, 3.5287399291992188, 4.837417125701904 ], [ 0.5775759816169739, 0.6816700100898743, 2.897984027862549 ], [ 2.9380850791931152, 3.017024040222168, 2.709718942642212 ], [ 4.939173221588135, 3.739108085632324, 0.4881179928779602 ], [ 4.702733993530273, -0.5801119804382324, 4.924427032470703 ], [ 2.5493741035461426, 2.398930072784424, 0.1752839982509613 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_9_3500_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4356508276487075867566697
4356508276487075867566697685338082133090237646801155727189333048487589309966226514170507231100322839918367449816826821363721974799503652938165334024904735
2025-04-17T18:48:22
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-197.714569
[ [ 0.0027413798961788416, 0.9523929953575134, 2.566606283187866 ], [ -0.31396740674972534, 0.25671470165252686, 0.0943073183298111 ], [ 0.3717486262321472, -0.5499727129936218, -0.4556537866592407 ], [ 0.08553622663021088, -0.2064526379108429, -0.05599005147814751 ], [ 0.40237563848495483, -0.012538759969174862, 2.065448760986328 ], [ -0.21421873569488525, -0.30098432302474976, 0.09819728136062622 ], [ -0.7696947455406189, -0.467252254486084, 2.198164939880371 ], [ 0.3566857874393463, 0.3010915219783783, -0.3524009883403778 ], [ 0.3123868405818939, 0.8213757872581482, -2.220259666442871 ], [ 0.19496871531009674, 2.1361782550811768, -0.26403626799583435 ], [ -0.010051379911601543, -0.02844713069498539, 0.057065870612859726 ], [ -1.610480546951294, -1.1967666149139404, -0.1494864523410797 ], [ 0.645639181137085, -0.3957589268684387, -1.7901132106781006 ], [ 0.979928195476532, -0.9363421201705933, 0.19850437343120575 ], [ -1.009898066520691, -0.4729501008987427, -2.1558563709259033 ], [ 0.18903811275959015, 0.13123688101768494, 5.423264026641846 ], [ 0.3874312937259674, -0.03166874870657921, -5.2575860023498535 ] ]
[ [ 46.54581069946289, -1.4294509887695312, -0.4849430024623871 ], [ -1.4294509887695312, 48.59832763671875, 1.7591029405593872 ], [ -0.4849430024623871, 1.7591029405593872, 97.06982421875 ] ]
true
null
null
null
null
null
5.428144
1.923698
null
CO_6399915525500782937254512
6399915525500782937254512420340627571045104493872471606891794616975847722663420381759988854945182386649638275987881953260845337538482486558855640518641476
9722495781616109041143597228606716858206054575559133545044242741517741110180911915391782115764143190638827149796688116124603892412244235077279192195484009
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 0.0018449999624863267, 1.7810059785842896, 2.3717570304870605 ], [ 0.0280930008739233, 4.804035186767578, 0.004933000076562166 ], [ 2.747468948364258, 1.642693042755127, 2.28275203704834 ], [ -1.3985099792480469, 2.42901611328125, 0.01722699962556362 ], [ -1.2658319473266602, 3.930941104888916, 2.361196994781494 ], [ 1.417160987854004, 2.432394027709961, 8.988776206970215 ], [ 1.275238037109375, 3.9535059928894043, 2.384948968887329 ], [ 2.744389057159424, 4.797840118408203, 4.512941837310791 ], [ -0.028850000351667404, 1.746142029762268, 6.6180419921875 ], [ -0.022686000913381577, 4.775200843811035, 4.503997802734375 ], [ 2.7712910175323486, 1.589784026145935, 6.753996849060059 ], [ -1.3828740119934082, 2.4097371101379395, 4.4971160888671875 ], [ -1.2483550310134888, 3.9169199466705322, 6.608625888824463 ], [ 1.425097942352295, 2.382344961166382, 4.503775119781494 ], [ 1.2799580097198486, 3.918041944503784, 6.6105427742004395 ], [ -0.018198000267148018, 0.0547030009329319, 0.9510189890861511 ], [ -2.7652370929718018, 4.796774864196777, 8.028352737426758 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_interstitials_HCP2_db_2", "Re_iter0_T875_0_mp-8_interstitials_HCP2_db_5", "Re_iter0_T875_0_mp-8_interstitials_HCP2_db_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4356085454720604103741041
435608545472060410374104167876892408845268415747810738773103240425307753044398614195898361725853715796579669002995613832184116357013780517673409443690334
2025-04-16T18:07:55
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-287.49292
[ [ 4.381803512573242, 0.15932342410087585, 1.1512092351913452 ], [ 4.5171332359313965, -1.7689573764801025, -10.756734848022461 ], [ -2.627232789993286, 1.251596212387085, 1.056219458580017 ], [ -1.8913795948028564, 5.173702716827393, -8.055293083190918 ], [ -0.8509477972984314, -2.7818822860717773, -0.4985157549381256 ], [ -2.680561065673828, -4.247185230255127, -10.706199645996094 ], [ -0.18690799176692963, 0.1434118151664734, 0.9220666885375977 ], [ 0.08000113070011139, 0.28960055112838745, -8.348393440246582 ], [ 5.098763465881348, 2.0538268089294434, 1.2307484149932861 ], [ 1.6069576740264893, 3.7578675746917725, -22.938648223876953 ], [ -1.571670413017273, -5.7866082191467285, 0.42608317732810974 ], [ 1.4102989435195923, -2.224287271499634, -23.779178619384766 ], [ 1.383017897605896, 6.725548267364502, -0.12176696956157684 ], [ 1.331364631652832, 3.4346814155578613, -24.58316421508789 ], [ -5.378664493560791, -1.0602930784225464, -0.07804034650325775 ], [ -3.1995813846588135, -1.7104823589324951, -25.41910171508789 ], [ 4.044103145599365, -1.7404102087020874, 25.583959579467773 ], [ 1.947863221168518, 1.1540607213974, -0.8467683792114258 ], [ 1.6860812902450562, 3.4958364963531494, 24.18242835998535 ], [ -1.0788612365722656, 2.261105537414551, 0.05166422948241234 ], [ -6.098708629608154, -1.6512459516525269, 23.56731605529785 ], [ -1.4661803245544434, -3.255330801010132, 0.2155633568763733 ], [ -1.4318311214447021, 0.48083949089050293, 26.422264099121094 ], [ 0.805392324924469, 0.6749316453933716, -0.14554236829280853 ], [ 4.906101226806641, -3.931730031967163, 9.875716209411621 ], [ 4.5949296951293945, -0.8846343755722046, -1.2897225618362427 ], [ 1.6556793451309204, -6.968600273132324, 7.247656345367432 ], [ 0.1483161300420761, -8.383655548095703, -0.7014527320861816 ], [ 2.1175594329833984, 7.3809332847595215, 10.891776084899902 ], [ 0.7870152592658997, 3.677091360092163, -1.6590062379837036 ], [ -8.085506439208984, 1.3104039430618286, 7.862058162689209 ], [ -5.954460144042969, 2.970557451248169, -0.7592880725860596 ] ]
[ [ 521.9308471679688, -2.4508490562438965, 0.05872400104999542 ], [ -2.4508490562438965, 563.5899658203125, -1.7727960348129272 ], [ 0.05872400104999542, -1.7727960348129272, 519.3297729492188 ] ]
true
null
null
null
null
null
26.4654
11.142313
null
CO_3982897835343567859217016
398289783534356785921701641038049216479112792947570267016679264047986362251694599112504746980159986208533670721306896193443525897416310845391563304738646
8539163254364269676945586670706659718146290326010155559976459998953808328796108758040139061980792949295484248128983294886335314194417244936232743415580926
[ [ 2.5342841148376465, -4.3895111083984375, 0 ], [ 2.5342841148376465, 4.3895111083984375, 0 ], [ 0, 0, 16.31696891784668 ] ]
[ [ 2.5733280181884766, -4.318717956542969, 4.53662109375 ], [ 2.5775840282440186, -4.306387901306152, 13.471450805664062 ], [ 1.6750329732894897, 2.1407620906829834, 4.517831802368164 ], [ 1.7150379419326782, 2.0120699405670166, 13.399585723876953 ], [ 1.6328710317611694, -1.9621349573135376, 4.596195220947266 ], [ 1.7159980535507202, -1.9371010065078735, 13.486356735229492 ], [ 2.7907791137695312, 0.07419700175523758, 4.542712211608887 ], [ 2.824601888656616, 0.03594899922609329, 13.480913162231445 ], [ 1.5018010139465332, -0.738860011100769, 6.733931064605713 ], [ 1.4171099662780762, -0.7201520204544067, 15.375069618225098 ], [ 2.8886499404907227, 1.6218010187149048, 6.760753154754639 ], [ 2.950745105743408, 1.5535180568695068, 15.368536949157715 ], [ 2.8202741146087646, -3.125454902648926, 6.808506965637207 ], [ 2.855397939682007, -3.025002956390381, 15.299986839294434 ], [ 4.106132984161377, -0.7511429786682129, 6.8008928298950195 ], [ 4.069253921508789, -0.8800680041313171, 15.320460319519043 ], [ 0.07086099684238434, 0.042433999478816986, 0.4302529990673065 ], [ 0.12429899722337723, -0.007284999825060368, 9.071775436401367 ], [ 1.598425030708313, 2.0572779178619385, 0.441895991563797 ], [ 1.64888596534729, 2.0782010555267334, 9.006661415100098 ], [ 1.7850760221481323, -2.070913076400757, 0.4478659927845001 ], [ 1.6680920124053955, -2.0013039112091064, 9.01036262512207 ], [ 2.8406128883361816, 0.024555999785661697, 0.3476729989051819 ], [ 2.8149099349975586, 0.023138999938964844, 8.998102188110352 ], [ 1.5172009468078613, 0.8496249914169312, 2.3067901134490967 ], [ 1.5295699834823608, 0.8670369982719421, 11.23678207397461 ], [ 2.796365976333618, 3.1644370555877686, 2.3423659801483154 ], [ 2.8697009086608887, 3.246082067489624, 11.296374320983887 ], [ 2.8043479919433594, -1.5090299844741821, 2.340369939804077 ], [ 2.8482320308685303, -1.4649779796600342, 11.275995254516602 ], [ 4.168542861938477, 0.8288630247116089, 2.3849880695343018 ], [ 4.143200874328613, 0.8155059814453125, 11.232929229736328 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_11_32" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9539/MD_8072777543375650454349539.json
null
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4367561710755773985333493
4367561710755773985333493766348594768005104510108667328566949150591372229468947156270114443865057018862193596805472666899239547438403610778102146482308528
2025-04-16T16:52:33
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-172.805161
[ [ 23.4394474029541, 17.93227195739746, 38.2271842956543 ], [ 22.80548667907715, 24.74506378173828, -4.7491278648376465 ], [ 16.114370346069336, -3.539738655090332, 42.58269500732422 ], [ 9.86177921295166, -3.541255474090576, -3.3941800594329834 ], [ 0.9580550789833069, 11.43940258026123, 52.87940216064453 ], [ -3.482255458831787, 10.752801895141602, -5.026892185211182 ], [ 1.2844865322113037, -4.27649450302124, 50.73189926147461 ], [ -1.45488703250885, -2.5300159454345703, -3.4057037830352783 ], [ 8.351977348327637, 0.6205793619155884, 4.860689163208008 ], [ -7.274729251861572, 1.5588449239730835, -25.11086654663086 ], [ 22.552574157714844, -21.69091033935547, 0.8575553894042969 ], [ 1.6295729875564575, -20.24151611328125, -32.19355392456055 ], [ -0.8349998593330383, 1.05563485622406, 1.0850476026535034 ], [ -4.494389533996582, 1.5255730152130127, -50.37907791137695 ], [ -0.7402518391609192, -11.230148315429688, 3.86026930809021 ], [ -6.0427141189575195, -11.722990989685059, -44.490509033203125 ], [ 1.5449883937835693, 9.499530792236328, 3.111165761947632 ], [ 0.8145433068275452, 11.322625160217285, -47.71842575073242 ], [ 2.1371147632598877, -1.4361964464187622, 2.678499221801758 ], [ -4.437806606292725, -1.4203782081604004, -49.070980072021484 ], [ -22.167409896850586, 23.903738021850586, 1.521332859992981 ], [ -24.450498580932617, 22.00819969177246, -40.03899002075195 ], [ -10.618973731994629, -2.455012559890747, 2.2789127826690674 ], [ -15.465641975402832, 0.1590651273727417, -41.865943908691406 ], [ 4.818978786468506, 2.413367986679077, 50.61301040649414 ], [ 0.5825228095054626, 1.595897912979126, -2.1003777980804443 ], [ 3.9731087684631348, -8.213656425476074, 48.14948654174805 ], [ 2.8494246006011963, -9.898504257202148, -4.9847612380981445 ], [ 8.41552448272705, 2.616133451461792, 26.25499725341797 ], [ -8.719935417175293, 2.206775188446045, -6.076599597930908 ], [ -0.021548619493842125, -20.21133804321289, 34.16279220581055 ], [ -21.927217483520508, -22.947303771972656, -3.2502357959747314 ] ]
[ [ 546.3529052734375, -10.597982406616211, 90.74671936035156 ], [ -10.597982406616211, 515.8018188476562, -10.076407432556152 ], [ 90.74671936035156, -10.076407432556152, 955.8088989257812 ] ]
true
null
null
null
null
null
54.11108
29.791229
null
CO_5361805908557588462141273
5361805908557588462141273247538713497435850704638945952828763198545722474183026349087937902726567617086273975784473868692666094160692270227293938144914611
1917149807694730984919735526758498995896305805161361444413242791356958904346268523455556248626504456396914519817307863504883527073054406990336694975176470
[ [ 7.143413066864014, 0, 0 ], [ 0, 7.143413066864014, 0 ], [ 2.14302396774292, 0, 7.143413066864014 ] ]
[ [ 0.1232220008969307, 0.10581199824810028, 0.18202899396419525 ], [ 7.206871032714844, 0.05040600150823593, 4.0030598640441895 ], [ 0.11730899661779404, 3.968135118484497, 0.12484200298786163 ], [ 7.217041015625, 4.003866195678711, 3.9454219341278076 ], [ 4.011068820953369, 0.03789399936795235, 0.1506890058517456 ], [ 3.957679033279419, 0.08309300243854523, 4.008317947387695 ], [ 4.010419845581055, 3.94520902633667, 0.19753000140190125 ], [ 3.927593946456909, 3.980678081512451, 4.012602806091309 ], [ 7.200870037078857, 2.0555689334869385, 1.9770539999008179 ], [ 7.144282817840576, 2.0622398853302, 5.8485212326049805 ], [ 7.204440116882324, 5.897881031036377, 2.0499939918518066 ], [ 7.221476078033447, 5.894097805023193, 5.8751420974731445 ], [ 3.9516971111297607, 2.0336201190948486, 2.0603950023651123 ], [ 4.002830982208252, 1.995980978012085, 5.824894905090332 ], [ 3.922137975692749, 5.976555824279785, 2.047297954559326 ], [ 3.9742679595947266, 5.878407955169678, 5.784873008728027 ], [ 2.0158159732818604, 0.09633199870586395, 2.058751106262207 ], [ 1.9756699800491333, 0.04909199848771095, 5.827006816864014 ], [ 2.00319504737854, 3.9613239765167236, 2.0049901008605957 ], [ 1.95215904712677, 4.015075206756592, 5.781385898590088 ], [ 5.915463924407959, 0.03585100173950195, 2.0444400310516357 ], [ 5.874599933624268, 0.10604699701070786, 5.822856903076172 ], [ 5.908843994140625, 3.9616799354553223, 2.017815113067627 ], [ 5.939445972442627, 4.023938179016113, 5.84119176864624 ], [ 1.9881340265274048, 2.0204689502716064, 0.17066699266433716 ], [ 2.0449860095977783, 2.024312973022461, 4.014157772064209 ], [ 2.0440330505371094, 5.946581840515137, 0.12925000488758087 ], [ 1.975808024406433, 5.908124923706055, 3.982351064682007 ], [ 5.930180072784424, 1.9671740531921387, 0.054326001554727554 ], [ 5.885741233825684, 2.03004789352417, 4.002254962921143 ], [ 5.913887023925781, 5.862750053405762, 0.10584300011396408 ], [ 5.887526035308838, 5.933780193328857, 3.993623971939087 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_3_mp-8642_elastic_B222_dist03_10_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4378913982935735112734966
4378913982935735112734966373718062946050288709144654124228734864018092842549725962813287830300327889627047012275767712068056425351713839862852630964728237
2025-04-16T18:08:07
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-92.232521
[ [ 0.44912201166152954, -1.386414885520935, -1.666378378868103 ], [ 2.515517473220825, -0.9999915957450867, 1.6474888324737549 ], [ -1.6278189420700073, -0.6368924379348755, -1.063443899154663 ], [ -1.459429144859314, 0.3236995339393616, -1.7823792695999146 ], [ -1.9955075979232788, -1.3073451519012451, 1.6646490097045898 ], [ -0.4106563329696655, -2.8144924640655518, 2.5172386169433594 ], [ 1.7035173177719116, 5.243542194366455, -0.6652733087539673 ], [ 0.825259268283844, 1.5778632164001465, -0.6518811583518982 ] ]
[ [ -2.6278250217437744, -0.8697999715805054, 1.3745629787445068 ], [ -0.8697999715805054, 1.4054299592971802, -2.6793429851531982 ], [ 1.3745629787445068, -2.6793429851531982, -7.4372429847717285 ] ]
true
null
null
null
null
null
5.553314
2.988969
null
CO_1249558348315894861457554
12495583483158948614575543578810302185344537286883725899431145672649243414150752367248771996833647648348193513576319176434756007895154736636033222784198526
10177026086163967528212878949088490886705551284339319677732955051901932074001576333888457034597608883806925289416687851330073491994117343072209391770578124
[ [ 5.3819169998168945, 0, 0 ], [ 1.481261968612671, 4.937539100646973, 0 ], [ 0, 0, 5.154942035675049 ] ]
[ [ 3.749519109725952, 3.6021809577941895, 3.653538942337036 ], [ 2.0784199237823486, 3.1521410942077637, 0.6306899785995483 ], [ 1.3832650184631348, 4.081624984741211, 3.5379140377044678 ], [ 4.037408828735352, 1.2226619720458984, 2.414865016937256 ], [ 1.3474860191345215, 0.8107960224151611, 1.1092000007629395 ], [ 5.078248023986816, 3.755242109298706, 0.8697850108146667 ], [ 3.286794900894165, 0.6358399987220764, 4.728238105773926 ], [ 0.8134099841117859, 1.5021610260009766, 3.675542116165161 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_6_3500_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4378322027516150056918844
4378322027516150056918844516827117276467385800224615457367232441086570992188565244015311020583238918774269243926720520667123059189025983307105709475153486
2025-04-16T18:09:37
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-176.021423
[ [ -0.017683720216155052, -0.07773102074861526, -10.826873779296875 ], [ 0.20216241478919983, 32.83125305175781, 0.45434483885765076 ], [ 0.22962285578250885, 0.2324448525905609, -0.741813600063324 ], [ 0.21107809245586395, 0.02999071031808853, 0.05951981991529465 ], [ -0.38519832491874695, -0.032759569585323334, -0.4714377224445343 ], [ 28.64056968688965, -16.044376373291016, 0.40845203399658203 ], [ 0.3402324914932251, -0.13017332553863525, -0.6454975008964539 ], [ -28.011701583862305, -15.815975189208984, 0.5489338636398315 ], [ 0.11029096692800522, -0.038876451551914215, 9.616117477416992 ], [ 0.21759505569934845, -0.06975790113210678, -0.06180759146809578 ], [ 0.0037357299588620663, 0.4741690754890442, 0.5313267707824707 ], [ -0.21869422495365143, -0.0023423100356012583, 0.0076032401993870735 ], [ -0.4051838517189026, -0.06922941654920578, 0.5892824530601501 ], [ -0.514150857925415, 0.2236698567867279, -0.02220831997692585 ], [ 0.3103909194469452, -0.18601198494434357, 0.6908073425292969 ], [ 0.44861018657684326, -0.14595778286457062, -0.09490068256855011 ], [ -1.1614205837249756, -1.1782994270324707, -0.04182957857847214 ] ]
[ [ 106.50115966796875, 0.902163028717041, -0.63783198595047 ], [ 0.902163028717041, 103.71778106689453, -0.11358100175857544 ], [ -0.63783198595047, -0.11358100175857544, 46.60192108154297 ] ]
true
null
null
null
null
null
32.835019
7.413479
null
CO_1001731431258279162836944
10017314312582791628369449808289575829817322255344383127883803515264613787218279276623141775910863519811766466845168810190991465752745365530522903957167651
1033459655632888111675493275650468113297815520426892383559347958217889638693658307104325166901697374644881771181344394544916138802853993457633288326999615
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 0.000029999999242136255, 0.009986000135540962, 8.96208667755127 ], [ 0.014069999568164349, 1.699193000793457, 2.251789093017578 ], [ 2.765455961227417, 0.018851999193429947, 0.0075599998235702515 ], [ 2.7774970531463623, 1.6150150299072266, 2.2573039531707764 ], [ 4.172997951507568, 2.400451898574829, 8.99571418762207 ], [ -1.2906819581985474, 3.975085973739624, 2.2453670501708984 ], [ 1.3955169916152954, 2.413486957550049, 0.0006689999718219042 ], [ 1.2865309715270996, 3.953882932662964, 2.2579970359802246 ], [ 2.767638921737671, 4.812353134155273, 4.5285468101501465 ], [ -0.01003399956971407, 1.575584053993225, 6.752679824829102 ], [ -0.003587000072002411, 4.810737133026123, 4.509134769439697 ], [ 2.792318105697632, 1.6137319803237915, 6.749542236328125 ], [ 4.17547082901001, 2.3976290225982666, 4.493871212005615 ], [ -1.383309006690979, 4.008904933929443, 6.7503228187561035 ], [ 1.4015140533447266, 2.4002110958099365, 4.499597072601318 ], [ 1.3800899982452393, 4.034989833831787, 6.7642669677734375 ], [ 2.778481960296631, 4.805883884429932, 2.2235500812530518 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_interstitials_HCP2_interTdB_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4379599130808967133528872
4379599130808967133528872923979456891953978885471513106734926937812083246695751230438837985893630966936410049571325805555851068334537328466654820271730055
2025-04-16T21:57:13
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-373.071777
[ [ 1.3848694562911987, -1.7095710039138794, 0.9294931888580322 ], [ -1.447977900505066, 0.9723580479621887, -0.7202457189559937 ], [ 1.8596364259719849, -1.8519669771194458, -1.3490047454833984 ], [ 1.008124828338623, -0.09264352917671204, -0.8039579391479492 ], [ -2.087726354598999, 1.7928154468536377, 0.8394558429718018 ], [ -0.17872105538845062, -1.6718837022781372, 0.2564994692802429 ], [ -0.9267378449440002, 0.3404664099216461, 0.34310874342918396 ], [ 2.542719841003418, -0.9194923639297485, -2.80373215675354 ], [ 1.6945557594299316, -0.3718748092651367, 0.4567548632621765 ], [ 1.6039553880691528, 2.512946128845215, 0.45681032538414 ], [ 1.0738401412963867, 0.03265665844082832, -1.1702072620391846 ], [ -2.2797701358795166, -0.986230194568634, -0.9102028608322144 ], [ -1.2289563417434692, 1.4086966514587402, 1.578063726425171 ], [ -2.1000959873199463, -0.2330964207649231, -1.729472041130066 ], [ -1.4043173789978027, 1.2019898891448975, 1.4420329332351685 ], [ 0.6011319160461426, -7.300878524780273, -3.0600368976593018 ], [ -1.6117669343948364, 0.7547103762626648, 5.011172294616699 ], [ 1.7261711359024048, 6.0812907218933105, -4.018163204193115 ], [ 2.018110513687134, 0.9191159009933472, -1.286816120147705 ], [ -3.9588255882263184, 6.267651557922363, -2.8985350131988525 ], [ 0.5518619418144226, -0.40053316950798035, -0.2038475126028061 ], [ 1.1548737287521362, -3.073415517807007, -0.23818370699882507 ], [ 0.2538360059261322, 0.8150482177734375, 1.083763837814331 ], [ 2.2684409618377686, -2.677213668823242, 5.660046100616455 ], [ 3.2749390602111816, -2.4923012256622314, 1.4262778759002686 ], [ -0.17505845427513123, -0.6852766871452332, 2.2157115936279297 ], [ -0.6852018237113953, -0.6145984530448914, -0.6839182376861572 ], [ -0.8506828546524048, 0.19698387384414673, 1.3141911029815674 ], [ -1.4244099855422974, 1.3791710138320923, -0.9284990429878235 ], [ -0.48566320538520813, 0.08068276941776276, 1.803357720375061 ], [ -2.1709144115448, 0.3242325186729431, -2.0115931034088135 ] ]
[ [ 15.361739158630371, -7.378364086151123, -0.5255439877510071 ], [ -7.378364086151123, 30.388673782348633, -1.972741961479187 ], [ -0.5255439877510071, -1.972741961479187, 24.182607650756836 ] ]
true
null
null
null
null
null
7.959727
3.04382
null
CO_1284769237706798792544224
12847692377067987925442246547497115541365263651298085414342618114424768149023940695391163850984439206617814503006877362414580808130538242011500763173548645
10748716336324579584646222636123034960272306071163491081135000617019438938905271141733786494315475875588667716598986524663091805125879692845476047731468573
[ [ 2.7849280834198, -4.823637008666992, 0 ], [ 2.7849280834198, 4.823637008666992, 0 ], [ 0, 0, 17.930734634399414 ] ]
[ [ 2.863085985183716, -4.625092029571533, 13.417083740234375 ], [ 1.6718649864196777, 2.334057092666626, 4.532833099365234 ], [ 4.104273796081543, -2.123508930206299, 13.622466087341309 ], [ 1.4107719659805298, -2.2287709712982178, 4.645967960357666 ], [ 1.509619951248169, -2.4311859607696533, 13.453692436218262 ], [ 2.9733049869537354, 0.17340800166130066, 4.472679138183594 ], [ 2.872857093811035, 0.13302400708198547, 13.510822296142578 ], [ 1.2371749877929688, -0.8543050289154053, 6.813599109649658 ], [ 1.3269579410552979, -0.7932509779930115, 15.707189559936523 ], [ 2.7658820152282715, 1.284227967262268, 6.825247764587402 ], [ 2.8228800296783447, 1.6082589626312256, 15.838751792907715 ], [ 3.0113298892974854, -3.066477060317993, 6.7170538902282715 ], [ 2.9395370483398438, -3.2733259201049805, 15.62624740600586 ], [ 4.335539817810059, -0.8338459730148315, 6.750722885131836 ], [ 4.359116077423096, -0.7992449998855591, 15.711458206176758 ], [ 2.7331159114837646, -4.4963531494140625, 0.20245200395584106 ], [ 0.07145199924707413, -0.027480000630021095, 8.68697738647461 ], [ 1.43025803565979, 2.288503885269165, 0.22909900546073914 ], [ 4.017804145812988, -2.4857609272003174, 9.054059028625488 ], [ 1.6078510284423828, -2.5598580837249756, 0.22838999330997467 ], [ 4.033473968505859, 2.394674062728882, 9.079903602600098 ], [ 2.7248709201812744, 0.15869900584220886, 0.024896999821066856 ], [ 2.8282110691070557, -0.1323920041322708, 8.970895767211914 ], [ 1.2980049848556519, 1.0387450456619263, 2.166980028152466 ], [ 1.1999189853668213, 1.0594209432601929, 11.143135070800781 ], [ 2.9131369590759277, 3.4140889644622803, 2.107887029647827 ], [ 2.907891035079956, 3.322877883911133, 11.319040298461914 ], [ 2.884561061859131, -1.4573910236358643, 2.2906270027160645 ], [ 2.869723081588745, -1.53187894821167, 11.329760551452637 ], [ 4.192704200744629, 0.9144920110702515, 2.349287986755371 ], [ 4.279219150543213, 0.7982630133628845, 11.337779998779297 ] ]
[ true, true, true ]
Re31
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
31
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_1_mp-1186901_vacancies_Vac_0_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9539/MD_8072777543375650454349539.json
null
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4383968167989917881191651
4383968167989917881191651455782762821677672917243713550257773180354277101773822447331583030353526980755239111266266707216976631264553294140448564857757046
2025-04-16T21:12:08
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-290.449677
[ [ 1.2392507791519165, -3.2719974517822266, 0.1713271588087082 ], [ 0.0951116606593132, 2.7313647270202637, -3.50856876373291 ], [ 1.681031346321106, -0.5820738673210144, 0.17327037453651428 ], [ -0.7587655782699585, -0.863332986831665, 0.1875455528497696 ], [ -0.31984689831733704, -0.16530247032642365, 0.14275777339935303 ], [ 0.1839701384305954, -2.5431225299835205, -0.054585058242082596 ], [ -2.2111499309539795, -0.42289817333221436, 2.0808961391448975 ], [ 1.7325429916381836, 3.757138252258301, 4.191434860229492 ], [ -1.8048540353775024, -2.8784046173095703, 0.5667828321456909 ], [ 1.9821877479553223, 1.7359535694122314, 1.7817659378051758 ], [ -0.6355584263801575, 3.935927391052246, -0.6327698230743408 ], [ -2.158264636993408, 1.363552212715149, 2.163546323776245 ], [ 1.4431750774383545, 1.691013216972351, 0.7483379244804382 ], [ -0.915163516998291, 0.7126736044883728, -1.2342419624328613 ], [ -0.9874641299247742, -0.4609520137310028, -0.647820234298706 ], [ 1.0266218185424805, -1.7679848670959473, -3.7251548767089844 ], [ 0.866680920124054, 0.2796546518802643, 1.4651659727096558 ], [ 0.2205752581357956, -2.9885146617889404, 0.7688444256782532 ], [ -1.806328296661377, 1.7676266431808472, 1.1044560670852661 ], [ -2.6190741062164307, 2.3474884033203125, -0.22225818037986755 ], [ -0.03772806003689766, -0.28886106610298157, -0.8519183397293091 ], [ 0.7856009006500244, -0.8922632932662964, -0.8919410705566406 ], [ 2.508131265640259, -1.6345220804214478, -3.1705238819122314 ], [ -0.8483876585960388, 0.156312495470047, -0.49094557762145996 ], [ 1.2235801219940186, -0.2349816858768463, 1.9550915956497192 ], [ -0.7802569270133972, -1.567918062210083, -2.5483293533325195 ], [ 0.2647402584552765, -1.8964557647705078, -1.881548523902893 ], [ 0.0029813400469720364, 1.5968472957611084, -0.6753363013267517 ], [ -0.04290838912129402, -0.17429068684577942, -0.4833264946937561 ], [ -1.4594448804855347, -0.09854654222726822, 1.998817801475525 ], [ 0.18376824259757996, 1.4092917442321777, -0.23093311488628387 ], [ 1.945176124572754, -0.7523465156555176, 1.7498971223831177 ] ]
[ [ 609.7608032226562, 11.537385940551758, 9.357487678527832 ], [ 11.537385940551758, 619.7577514648438, 12.81258487701416 ], [ 9.357487678527832, 12.81258487701416, 607.17041015625 ] ]
true
null
null
null
null
null
5.889475
2.568264
null
CO_1037180759161470785564385
10371807591614707855643851807205270917339645513682938939834294933038842024372670662878033861119208396784898347818872410926487853771286905874307610763475991
2930057603840402286798713014155402242906407253874403992660164900084858192422336236485229319528618417273025948137632059930464338341468711738181844571272588
[ [ 7.826389789581299, 0, 0 ], [ 0, 5.47847318649292, 0 ], [ 0, 0, 7.826389789581299 ] ]
[ [ 7.751769065856934, 2.251810073852539, 1.9542280435562134 ], [ 0.047828998416662216, 2.2610769271850586, 5.96425199508667 ], [ 0.09924600273370743, 5.086925029754639, 1.9674049615859985 ], [ 7.784278869628906, 4.899456024169922, 5.875213146209717 ], [ 4.040552139282227, 2.3298139572143555, 1.9845969676971436 ], [ 3.867814064025879, 2.199022054672241, 5.893342971801758 ], [ 3.9339098930358887, 4.940372943878174, 1.9467010498046875 ], [ 3.9364709854125977, 5.009099960327148, 5.822677135467529 ], [ 7.815765857696533, 0.8692659735679626, 7.797717094421387 ], [ 7.8216471672058105, 0.8610339760780334, 3.935260057449341 ], [ 0.06006700173020363, 3.579801082611084, 0.08460800349712372 ], [ 7.761544227600098, 3.5658299922943115, 3.8516249656677246 ], [ 3.917578935623169, 0.8657130002975464, 0.03985900059342384 ], [ 3.7974629402160645, 0.8824260234832764, 3.8929500579833984 ], [ 3.8866159915924072, 3.5950510501861572, 7.808035850524902 ], [ 3.915703058242798, 3.649163007736206, 4.038763046264648 ], [ 1.9468940496444702, 2.1488759517669678, 7.7486701011657715 ], [ 1.9162349700927734, 2.3936920166015625, 3.976201057434082 ], [ 2.0097150802612305, 5.012347221374512, 0.05223900079727173 ], [ 1.9585609436035156, 4.879350185394287, 3.861064910888672 ], [ 5.866311073303223, 2.3092799186706543, 0.040072001516819 ], [ 5.777759075164795, 2.212975025177002, 3.810033082962036 ], [ 5.8011250495910645, 4.982561111450195, 7.765696048736572 ], [ 5.843571186065674, 5.058197021484375, 3.941288948059082 ], [ 2.012769937515259, 1.010125994682312, 1.9919869899749756 ], [ 1.9130359888076782, 0.8144930005073547, 5.827545166015625 ], [ 1.9564019441604614, 3.562242031097412, 1.9213320016860962 ], [ 1.9836399555206299, 3.6625161170959473, 5.973379135131836 ], [ 5.885373115539551, 0.7920399904251099, 1.9000450372695923 ], [ 5.956175804138184, 0.9633380174636841, 5.822686195373535 ], [ 5.9713897705078125, 3.719043016433716, 1.968649983406067 ], [ 5.811391830444336, 3.549746036529541, 5.764111042022705 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter1_3_mp-8642_elastic_B222_dist03_3_875_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4387866660390848502448109
4387866660390848502448109795324366784125587637772178257501192271850729306808011921763480579055334910770202339085689932780753844516908290327662128698182922
2025-04-16T18:45:49
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-291.125793
[ [ 9.88135814666748, 11.533910751342773, 15.868677139282227 ], [ 13.11408519744873, 15.445960998535156, -3.2617247104644775 ], [ 12.270638465881348, -6.490667343139648, 8.966399192810059 ], [ 9.997391700744629, -4.504070281982422, -3.8863751888275146 ], [ -3.7767117023468018, 14.673384666442871, 14.006072998046875 ], [ -4.379478454589844, 7.46258020401001, -3.37212872505188 ], [ -1.695200800895691, -1.4828108549118042, 8.05722427368164 ], [ -2.1662511825561523, -2.2639079093933105, -2.063632011413574 ], [ 8.442944526672363, 0.9275550246238708, 4.5727949142456055 ], [ 12.69150447845459, 9.515738487243652, -14.224638938903809 ], [ 11.246789932250977, -10.676572799682617, 2.8416645526885986 ], [ 10.925844192504883, -12.965929985046387, -12.514252662658691 ], [ -2.5683183670043945, 2.6829285621643066, 2.9986817836761475 ], [ -4.8693013191223145, 2.811917304992676, -8.53914737701416 ], [ -3.0006825923919678, -8.163300514221191, 3.3517746925354004 ], [ 0.06902415305376053, -15.441543579101562, -15.170645713806152 ], [ 3.3819029331207275, 9.54043960571289, 5.848211288452148 ], [ 3.9708690643310547, 15.744610786437988, -14.770465850830078 ], [ 2.487748146057129, -2.800638198852539, 2.9248435497283936 ], [ 1.1972206830978394, -0.7684468626976013, -8.949413299560547 ], [ -8.965662002563477, 12.838844299316406, 3.6546213626861572 ], [ -12.632841110229492, 7.7923102378845215, -10.750656127929688 ], [ -8.755351066589355, -1.4328830242156982, 2.8534858226776123 ], [ -11.246091842651367, -3.6741225719451904, -9.559212684631348 ], [ 5.140147686004639, 1.3206064701080322, 8.850712776184082 ], [ 2.1668190956115723, 1.8133022785186768, -1.481647253036499 ], [ 1.9373688697814941, -15.463373184204102, 12.095952987670898 ], [ 3.181931257247925, -8.33764362335205, -3.0079095363616943 ], [ -11.224262237548828, 3.831149101257324, 12.217270851135254 ], [ -7.156111240386963, 2.5533363819122314, -2.9332635402679443 ], [ -13.976991653442383, -12.732144355773926, 8.645005226135254 ], [ -15.690361976623535, -13.29057502746582, -3.268171787261963 ] ]
[ [ 544.59228515625, 2.328618049621582, 1.9807219505310059 ], [ 2.328618049621582, 541.9055786132812, 2.4499120712280273 ], [ 1.9807219505310059, 2.4499130249023438, 545.4515380859375 ] ]
true
null
null
null
null
null
21.965592
13.821031
null
CO_6227204179952831401398198
6227204179952831401398198639688434419252459640709400883727297758013117600865540452850516862154306434466370890029606078199296926779555515917614186900731459
13003619130313618481341964496234555479928975311242197258260656503481589346672775911109105928041800330324412977003228589861557696521601037747174425593697931
[ [ 7.143413066864014, 0, 0 ], [ 0, 7.143413066864014, 0 ], [ 0, 0, 7.143413066864014 ] ]
[ [ 0.2173449993133545, 0.19154100120067596, 0.15134599804878235 ], [ 0.17301000654697418, 0.12421499937772751, 3.952536106109619 ], [ 0.08151999861001968, 4.032093048095703, 0.18445700407028198 ], [ 0.0914750024676323, 3.999169111251831, 4.016223907470703 ], [ 4.010794162750244, 0.10178299993276596, 0.15889200568199158 ], [ 4.039823055267334, 0.1488800048828125, 3.991028070449829 ], [ 3.9625420570373535, 3.9415640830993652, 0.11563099920749664 ], [ 3.9045228958129883, 3.9533979892730713, 3.9438629150390625 ], [ 0.09639699757099152, 2.0559699535369873, 1.979735016822815 ], [ 0.13954000174999237, 1.9281389713287354, 5.839774131774902 ], [ 0.15310299396514893, 5.827859878540039, 2.03208589553833 ], [ 0.20652499794960022, 5.8092360496521, 5.814037799835205 ], [ 3.942620038986206, 1.9956940412521362, 1.966475009918213 ], [ 3.993844985961914, 2.0058391094207764, 5.941868782043457 ], [ 3.9836320877075195, 5.862332820892334, 2.053178071975708 ], [ 3.931894063949585, 5.879211902618408, 5.883183002471924 ], [ 2.0307669639587402, 0.05899500101804733, 1.9400700330734253 ], [ 2.036365032196045, 0.11621200293302536, 5.901741981506348 ], [ 2.012209892272949, 3.9792189598083496, 2.0095810890197754 ], [ 2.047408103942871, 3.901489019393921, 5.924596786499023 ], [ 5.806055068969727, 0.15216700732707977, 2.019728899002075 ], [ 5.810853958129883, 0.2183610051870346, 5.778932094573975 ], [ 5.8871169090271, 3.927190065383911, 2.069427013397217 ], [ 5.813998222351074, 3.991131067276001, 5.797085762023926 ], [ 1.9284390211105347, 2.0639419555664062, 0.11181800067424774 ], [ 2.041146993637085, 2.082869052886963, 3.881903886795044 ], [ 2.035770893096924, 5.828278064727783, 0.16099199652671814 ], [ 2.0596671104431152, 5.954411029815674, 3.9637999534606934 ], [ 5.8462958335876465, 2.024509906768799, 0.14454500377178192 ], [ 5.869403839111328, 2.0320920944213867, 3.968242883682251 ], [ 5.84051513671875, 5.840057849884033, 0.22940300405025482 ], [ 5.901047229766846, 5.863471984863281, 3.974931001663208 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_7_10", "Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_7_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4394104020151042079172371
4394104020151042079172371253563011262024719507098231194911393670795611971697344556869374076529076447809774936017203775956396771902440431873071771137351214
2025-04-16T18:21:17
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-137.381027
[ [ -5.711060047149658, -1.0480632781982422, 0.5200919508934021 ], [ -1.5184097290039062, -5.828068733215332, -1.2499037981033325 ], [ -2.4286508560180664, -1.6904404163360596, 3.273789167404175 ], [ 2.687199354171753, -0.3187396228313446, -2.5486018657684326 ], [ 2.4691779613494873, -1.0521693229675293, -2.7596867084503174 ], [ -1.4543735980987549, -6.361225128173828, 5.650137901306152 ], [ -1.7172925472259521, 0.4592457413673401, -4.040647983551025 ], [ 6.286869525909424, 0.7209324836730957, -3.168553113937378 ], [ 3.7209298610687256, 6.092446804046631, 0.3812425136566162 ], [ 0.683830738067627, 5.309040546417236, 2.3128654956817627 ], [ -3.4459733963012695, -0.315277636051178, 0.39759305119514465 ], [ 0.1334398239850998, 2.394183874130249, -3.400132894515991 ], [ -1.8145520687103271, 4.294076919555664, 3.960280418395996 ], [ 3.0092666149139404, 4.193573951721191, 4.673465251922607 ], [ -2.3261842727661133, -2.8989744186401367, -1.0989562273025513 ], [ 1.4259415864944458, -3.9508705139160156, -2.9029130935668945 ] ]
[ [ 349.2777099609375, -46.81237030029297, -4.030940055847168 ], [ -46.81237030029297, 298.3541564941406, -4.05752420425415 ], [ -4.030940055847168, -4.05752420425415, 327.7342529296875 ] ]
true
null
null
null
null
null
8.631596
5.423062
null
CO_1241362585582843818855169
12413625855828438188551694878525642856729371922611415096406199783815736636846143518527618921238729361409858629425459760062816425560054367425401559240104141
11236399381732449103503237314209997598504243201073239644736139862514941837292964158032877125502172153825306889252875037256961543797556528554034785243666998
[ [ 5.554282188415527, 0, 0 ], [ 2.7771389484405518, 4.810147762298584, 0 ], [ 0, 0, 6.259970188140869 ] ]
[ [ 1.955976963043213, 1.5113710165023804, 4.997547149658203 ], [ 5.815378189086914, 1.0581660270690918, 3.3106229305267334 ], [ 5.100937843322754, 4.651373863220215, 3.204166889190674 ], [ 5.231602191925049, 2.650897979736328, 1.8217229843139648 ], [ 3.4630489349365234, 1.993224024772644, 3.3781349658966064 ], [ 7.078771114349365, 3.551032066345215, 3.2043941020965576 ], [ 1.91668701171875, 1.5755410194396973, 1.7011250257492065 ], [ 3.217236042022705, 3.8600189685821533, 1.9259439706802368 ], [ 5.727475166320801, 0.6550639867782593, 0.18261200189590454 ], [ 5.402132987976074, 2.598341941833496, 4.778204917907715 ], [ 5.0634379386901855, 4.362802028656006, 0.18453800678253174 ], [ 3.3613860607147217, 3.8772170543670654, 4.803075790405273 ], [ 3.994359016418457, 0.32971298694610596, 1.569720983505249 ], [ 3.6920859813690186, 2.1142690181732178, 0.06603600084781647 ], [ 7.196963787078857, 3.362478017807007, 0.17642900347709656 ], [ 3.988166093826294, 0.32967400550842285, 4.938382148742676 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_elastic_B222_dist03_5_3500_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4394032882405824337018022
439403288240582433701802243866581255629758384014075878376649400095237947080104207567314102835943516384303880435739448647659150249279248162697122564971584
2025-04-16T22:04:30
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-93.978859
[ [ 2.0358612537384033, -0.3718627393245697, -0.857240617275238 ], [ -0.6650165915489197, 0.4549810290336609, 0.47058334946632385 ], [ -0.2656860053539276, -0.5264238119125366, -0.3692457377910614 ], [ -0.4385134279727936, 0.21222542226314545, -0.838436484336853 ], [ -0.3627263009548187, -0.17904651165008545, 0.07039637863636017 ], [ -2.0501151084899902, 0.9697898030281067, 1.0613842010498047 ], [ 0.07970940321683884, -0.6815692186355591, 1.2457680702209473 ], [ 1.6664201021194458, 0.12187106162309647, -0.7830808162689209 ] ]
[ [ -14.743453979492188, 2.649729013442993, -6.342741966247559 ], [ 2.649729013442993, -9.930411338806152, 0.2495259940624237 ], [ -6.342741966247559, 0.2495259940624237, -18.73250389099121 ] ]
true
null
null
null
null
null
2.503997
1.377591
null
CO_4036959630456479465724876
4036959630456479465724876263812055725066603467537389229136109334678881535808457658893217175131371130431513334741876412224879185752137440040430801534131111
12672903256577602562953563903228814088413030468604456145044117705134981669801252727294948073853922916650157688258271909272166066646334240618099314221747454
[ [ 5.154942035675049, 0, 0 ], [ 0, 5.3819169998168945, 0 ], [ 0, -1.481261968612671, 4.937539100646973 ] ]
[ [ 0.6038259863853455, 1.732416033744812, 3.406611919403076 ], [ 2.0623960494995117, 1.6276170015335083, 0.592490017414093 ], [ 1.7731690406799316, 4.268999099731445, 0.971750020980835 ], [ 0.7891849875450134, -0.9277899861335754, 3.527461051940918 ], [ 4.551093101501465, 2.9544830322265625, 0.876899003982544 ], [ 3.5161259174346924, 2.5949060916900635, 3.115938901901245 ], [ 3.2619900703430176, 0.11969999969005585, 2.890533924102783 ], [ 4.061978816986084, 0.12164100259542465, 0.4184409976005554 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_9_875_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3322/MD_8097482567437995173613322.json
null
{"temperature": 875, "hash": "8097482567437995173613322480593986846119641198399223100370858205667099551730242266569335513481090980394666352700618761745872727018682966429311940400916459", "id": "MD_8097482567437995173613322"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4398275315975308854049247
4398275315975308854049247275494397903862154420452201673591045120291620122870257732862649587003073764394007740936077401649591738120377002628464356288104181
2025-04-16T16:47:21
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-382.339142
[ [ -0.35472816228866577, -0.049219369888305664, 0.3742198348045349 ], [ -0.2788488268852234, 0.30274447798728943, 0.950104832649231 ], [ -0.8340423107147217, 0.0593419186770916, -0.8507053256034851 ], [ -0.6734882593154907, 0.9104983806610107, 1.3879907131195068 ], [ -0.24059531092643738, -0.3522675037384033, -0.05684768036007881 ], [ -0.38087958097457886, -0.3438088893890381, -0.13235005736351013 ], [ 0.4531819224357605, 0.6768723130226135, -0.5012161135673523 ], [ -1.314065933227539, 0.5625167489051819, 0.4452131986618042 ], [ 0.26119646430015564, -0.2917116582393646, -0.36682072281837463 ], [ 1.2548410892486572, -1.91974937915802, -0.940618097782135 ], [ -1.725139856338501, -0.8787391185760498, 2.382270097732544 ], [ 1.263051986694336, 0.1992950439453125, -0.33789196610450745 ], [ -1.5583163499832153, -0.38040730357170105, 0.4859274625778198 ], [ 0.021516989916563034, 0.03562406823039055, -1.5170230865478516 ], [ -1.1093381643295288, 0.2774741053581238, -0.8561264872550964 ], [ -1.330649733543396, -0.2126181274652481, 2.308359146118164 ], [ -0.32568782567977905, 0.008122080005705357, -0.29307061433792114 ], [ 1.6145238876342773, 0.819566547870636, -0.41852790117263794 ], [ 1.4652360677719116, 0.7245349287986755, -2.168057680130005 ], [ -1.1282991170883179, 0.5920862555503845, 0.3940770626068115 ], [ -0.25927793979644775, 0.042568229138851166, -1.141102910041809 ], [ 0.3010079264640808, 0.8714879155158997, 0.21060292422771454 ], [ 0.07795426994562149, 0.1365523338317871, -0.10089085251092911 ], [ -0.4922671616077423, 0.32568809390068054, 0.48339414596557617 ], [ -0.10133176296949387, -0.7131866812705994, 1.1273770332336426 ], [ -0.5192544460296631, -0.6828134655952454, -0.35168081521987915 ], [ 0.06740319728851318, 1.1928350925445557, 1.2582825422286987 ], [ 0.04474110156297684, -0.4427817165851593, -0.29923519492149353 ], [ -1.0466758012771606, -0.22606514394283295, 0.5275904536247253 ], [ 1.6790149211883545, -0.6381367444992065, -0.42222291231155396 ], [ 2.3159613609313965, 0.15049345791339874, 0.19818958640098572 ], [ 2.8533835411071777, -0.7568988800048828, -1.779070258140564 ] ]
[ [ 42.88738250732422, 4.719948768615723, -86.08771514892578 ], [ 4.719948768615723, 30.250225067138672, 7.3865509033203125 ], [ -86.08771514892578, 7.3865509033203125, 78.04827880859375 ] ]
true
null
null
null
null
null
3.446706
1.419298
null
CO_4819013321852766007749237
4819013321852766007749237345077851878585352574081062606986570293144853093203238363932493837968360729297590493905393799245384749867612657553916011274270401
7367089145059466231525120583400156491870882052716478208982382240176339854740591318220962842440155610890700455413637495126374294838125111264717622319914592
[ [ 7.826389789581299, 0, 0 ], [ 0, 7.826389789581299, 0 ], [ -2.347917079925537, 0, 7.826389789581299 ] ]
[ [ 2.5979650020599365, 1.96847403049469, 2.0802409648895264 ], [ 2.975651979446411, 1.9307639598846436, 5.950582981109619 ], [ 1.9262219667434692, 5.712009906768799, 1.9033839702606201 ], [ 2.978100061416626, 5.838623046875, 5.74714994430542 ], [ 5.648769855499268, 1.819432020187378, 1.777858018875122 ], [ -0.9609599709510803, 2.075330972671509, 5.914885997772217 ], [ 6.524870872497559, 5.9655938148498535, 2.2340309619903564 ], [ -0.9611150026321411, 5.787170886993408, 5.699001789093018 ], [ -0.8275279998779297, 0.0032389999832957983, 7.787789821624756 ], [ 2.5477020740509033, 0.16730499267578125, 4.060125827789307 ], [ -0.7731279730796814, 3.995595932006836, 7.612256050109863 ], [ 2.578742027282715, 3.8574929237365723, 4.006558895111084 ], [ 5.725619792938232, 7.659832954406738, 0.040043000131845474 ], [ -1.1379539966583252, 0.08201699703931808, 4.135873794555664 ], [ 5.673075199127197, 3.964279890060425, 0.0603410005569458 ], [ 6.462717056274414, 3.7701170444488525, 3.693859100341797 ], [ 1.2117949724197388, 1.995609998703003, 7.678197860717773 ], [ 4.5424981117248535, 1.8647710084915161, 4.020008087158203 ], [ 1.1296550035476685, 5.924055099487305, 7.810914039611816 ], [ 4.745954990386963, 5.8848347663879395, 3.92044997215271 ], [ 5.082869052886963, 1.94308602809906, 7.765038967132568 ], [ 0.7099769711494446, 2.030642032623291, 3.941524028778076 ], [ 5.179934978485107, 5.854491233825684, 7.7736921310424805 ], [ 0.8536919951438904, 5.87244176864624, 4.009415149688721 ], [ 3.9718480110168457, 7.571340084075928, 1.8547840118408203 ], [ 4.939373970031738, 0.01231400016695261, 5.8874897956848145 ], [ 4.155531883239746, 4.059179782867432, 1.9436269998550415 ], [ 4.866485118865967, 3.9524381160736084, 5.809469223022461 ], [ 0.440869003534317, 0.2565859854221344, 2.1034231185913086 ], [ 0.7834489941596985, 0.09941300004720688, 5.897152900695801 ], [ -0.05006999894976616, 3.648400068283081, 1.72542405128479 ], [ 0.9823930263519287, 4.002567768096924, 6.0304341316223145 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter2_3_mp-8642_elastic_B222_dist03_11_875_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4398607951938215396574493
4398607951938215396574493531099595271973011670740586141350952802016617593130066364523408081653983955558231879625902381554042688615122714173222609456928776
2025-04-16T17:10:51
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-200.57515
[ [ -1.7225145101547241, -0.07050968706607819, 1.2999216318130493 ], [ -2.9304895401000977, 0.251819372177124, 0.19331836700439453 ], [ -0.1267758160829544, 2.4966444969177246, -1.3376826047897339 ], [ -0.8806728720664978, -0.11850695312023163, -1.1821023225784302 ], [ -2.0888144969940186, -0.5402999520301819, 0.09546785056591034 ], [ 1.0116766691207886, -0.21231475472450256, -0.6957051157951355 ], [ 0.7597513198852539, 0.6894837617874146, -1.0991730690002441 ], [ 0.7782520651817322, 0.24396200478076935, -0.5878576636314392 ], [ -0.8723962903022766, -0.054156169295310974, 0.5528692603111267 ], [ 2.3324408531188965, 0.04887780919671059, -0.8808771371841431 ], [ 1.177181363105774, 1.6628533601760864, -1.4385569095611572 ], [ 0.7131038308143616, -0.6765341758728027, 0.9407265782356262 ], [ -0.009964150376617908, -0.2734152376651764, 1.3695330619812012 ], [ -0.3870842456817627, -1.395234227180481, 0.9166849255561829 ], [ 0.032885000109672546, 1.1000357866287231, -0.3249557912349701 ], [ 1.7581349611282349, -1.2323864698410034, 1.4768450260162354 ], [ 0.45521557331085205, -1.9204010963439941, 0.7012712955474854 ] ]
[ [ -2.3916399478912354, 3.3406999111175537, 2.7933590412139893 ], [ 3.3406999111175537, -9.610748291015625, -0.670769989490509 ], [ 2.7933590412139893, -0.6707710027694702, 9.983321189880371 ] ]
true
null
null
null
null
null
2.947635
1.863316
null
CO_5423034647911760390891348
542303464791176039089134879331681515355874968251503860427955713772978105056729793339548410015445295944353455824520978578229325248768147209917009003043740
8406001855786162662507255036495674416172132882846456552232767537928303779777999677009078204826841133288276544727991847715898695687637712448735638349213396
[ [ 5.802475929260254, 0, 0 ], [ -2.901237964630127, 5.025091171264648, 0 ], [ 0, 0, 9.392497062683105 ] ]
[ [ 2.001030921936035, 2.4861690998077393, 4.046485900878906 ], [ 1.2998579740524292, 4.026487827301025, 0.8671029806137085 ], [ 0.6522759795188904, 1.5346699953079224, 1.7840139865875244 ], [ 1.8394670486450195, 2.4400360584259033, 8.536726951599121 ], [ 2.1269309520721436, 4.944150924682617, 2.832505941390991 ], [ -1.0887030363082886, 2.8696908950805664, 9.131333351135254 ], [ -1.1099170446395874, 4.1823859214782715, 2.132944107055664 ], [ 3.039788007736206, 0.19530899822711945, 4.514570236206055 ], [ 3.561750888824463, 2.103121042251587, 6.259405136108398 ], [ -2.505279064178467, 4.834339141845703, 4.873732089996338 ], [ -2.606940984725952, 4.995037078857422, 9.042922019958496 ], [ 0.27238601446151733, 1.9439929723739624, 6.450416088104248 ], [ 1.610144019126892, 4.300079822540283, 6.528975963592529 ], [ -0.8690429925918579, 2.567924976348877, 3.8950350284576416 ], [ -1.106693983078003, 4.274930953979492, 6.904091835021973 ], [ 3.110903024673462, 1.9819600582122803, 1.6328250169754028 ], [ 3.3746590614318848, 0.617900013923645, 8.48779296875 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_interstitials_HCP2_dbP2_875_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4406614858795961418292857
4406614858795961418292857645201115314750281699655425314341253722007166873858673106401241532647300176385049268987308007071785286339066880578427801639756722
2025-04-16T21:52:07
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-172.578339
[ [ 3.211395740509033, 5.159874439239502, 6.1964945793151855 ], [ -19.74624252319336, -1.4896275997161865, -0.03463060036301613 ], [ -1.0422946214675903, 0.43180006742477417, 0.9398704767227173 ], [ -2.0568408966064453, 6.811374664306641, -0.09718558192253113 ], [ 0.1479116827249527, 0.039789069443941116, 0.8776813745498657 ], [ -0.8152259588241577, -2.417004108428955, 0.06552579253911972 ], [ -6.289262294769287, -10.77310848236084, 17.064373016357422 ], [ 0.27375391125679016, 0.11165208369493484, -0.07955768704414368 ], [ 3.296656847000122, 5.253891944885254, -6.11954927444458 ], [ -0.274583101272583, 0.46252694725990295, -0.05962584167718887 ], [ -1.1365689039230347, 0.5939887762069702, -1.0327585935592651 ], [ -0.21226494014263153, -0.08700094372034073, -0.032591789960861206 ], [ 0.17864009737968445, -0.04034800082445145, -0.8018375039100647 ], [ 0.6450784206390381, -0.46214941143989563, 0.01659465953707695 ], [ -6.554862976074219, -11.006059646606445, -17.448474884033203 ], [ 14.997922897338867, 4.108551979064941, 41.025840759277344 ], [ 15.37685489654541, 3.30202054977417, -40.4803466796875 ] ]
[ [ 64.88410949707031, 21.663097381591797, 0.11196599900722504 ], [ 21.663097381591797, 66.09902954101562, 1.0951730012893677 ], [ 0.11196599900722504, 1.0951730012893677, 172.3439178466797 ] ]
true
null
null
null
null
null
43.87411
10.802933
null
CO_1232122179550495576890338
12321221795504955768903389111576711750363259823206297996771804659907915617119723824650386484027262982411322165768512852008477784109199626587680248815535274
11809071331684859377571721412369413510322554823651734273096846784110220034824213700242169458603987253647277084084778362397381275849460312596360729011049167
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 0.0026889999862760305, 1.614637017250061, 2.2516350746154785 ], [ -0.012507000006735325, 4.809329986572266, 0.000615999975707382 ], [ 2.770932912826538, 1.6151870489120483, 2.2559471130371094 ], [ -1.3934470415115356, 2.419814109802246, 0.003900999901816249 ], [ -1.3876479864120483, 4.009007930755615, 2.249213933944702 ], [ 1.3951729536056519, 2.4120280742645264, 8.997194290161133 ], [ 1.3870370388031006, 4.006895065307617, 2.2665610313415527 ], [ 2.7713470458984375, 4.810356140136719, 4.503910064697266 ], [ -0.004127999767661095, 1.607699990272522, 6.744262218475342 ], [ -0.005886000115424395, 4.799380779266357, 4.501481056213379 ], [ 2.777038097381592, 1.6024199724197388, 6.753255844116211 ], [ -1.3832190036773682, 2.4123480319976807, 4.499724864959717 ], [ -1.3862760066986084, 4.007466793060303, 6.745041847229004 ], [ 1.3945770263671875, 2.405056953430176, 4.500192165374756 ], [ 1.390239953994751, 3.999603033065796, 6.733396053314209 ], [ 4.798915863037109, 0.1757349967956543, 0.7437630295753479 ], [ 4.805160999298096, 0.15901300311088562, 8.24990463256836 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_interstitials_HCP2_dbPP_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4391728304567189140670453
4391728304567189140670453363843941440720563569412188927327306321170773042551545621121680809034171473495180448143625056961386287310545733198773964283487063
2025-04-16T16:33:14
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-93.591614
[ [ -0.4431104362010956, 1.521090030670166, -2.547424554824829 ], [ -2.186201572418213, -1.5461989641189575, 0.5136052370071411 ], [ 2.065636396408081, -1.1497018337249756, 0.005978850182145834 ], [ 1.2641966342926025, -0.10432077944278717, 0.6826104521751404 ], [ -1.8637778759002686, 0.3439347743988037, 0.5968984365463257 ], [ 0.10086017102003098, 2.0549890995025635, -0.8757315874099731 ], [ -1.2629542350769043, -1.1352638006210327, 0.960975170135498 ], [ 2.325295925140381, 0.015529460273683071, 0.6629995703697205 ] ]
[ [ -11.10048770904541, 2.282219886779785, -5.067598819732666 ], [ 2.282219886779785, -10.670990943908691, -8.772931098937988 ], [ -5.067598819732666, -8.772931098937988, -10.416608810424805 ] ]
true
null
null
null
null
null
2.999906
2.265418
null
CO_1813570178555651674621618
1813570178555651674621618113100674342088390702769502569985807572404075920330356454537880064175653178767074183233536194094451983692265916275919291478075726
6438563658762943059670528208647613561083051348636772810620343981066850783066542447546366701053309497990441579909762274444978539641743358454173828129482419
[ [ 5.154942035675049, 0, 0 ], [ 0, 5.3819169998168945, 0 ], [ 0, -1.481261968612671, 4.937539100646973 ] ]
[ [ 2.928136110305786, 2.0455238819122314, 2.959244966506958 ], [ 1.2806010246276855, 0.5859140157699585, 3.8593430519104004 ], [ 3.4942309856414795, 2.832031011581421, 0.38629600405693054 ], [ 2.5976779460906982, -1.3595600128173828, 4.86054801940918 ], [ 1.3127830028533936, 3.5710039138793945, 1.192587971687317 ], [ 0.18745599687099457, 0.6295539736747742, 1.1937390565872192 ], [ 3.7454779148101807, -0.4389980137348175, 2.4834930896759033 ], [ 5.073400974273682, 3.145253896713257, 3.8024139404296875 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter2_sc_elastic_B222_dist03_9_3500_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4393906587571533364197175
4393906587571533364197175228631971276629612672223036478623324186976359118368115764602438221558849848781732870136750920985466370747479880151672453960514899
2025-04-16T17:49:42
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-379.852295
[ [ 1.7505011558532715, -1.84230637550354, 0.6522371172904968 ], [ -1.9374749660491943, -0.9393425583839417, 0.5376474857330322 ], [ 0.9612551927566528, -2.065570831298828, -1.1040693521499634 ], [ -0.06554903090000153, -1.7754539251327515, -0.7493897080421448 ], [ -1.2594584226608276, 2.862973213195801, 1.3265132904052734 ], [ -1.7188355922698975, -0.7031816840171814, 0.7049915194511414 ], [ -2.257052421569824, -2.3343944549560547, -1.5370534658432007 ], [ 0.39560890197753906, 2.530872344970703, 0.312486469745636 ], [ 1.9742051362991333, -0.3114413022994995, 0.25555625557899475 ], [ -1.3213920593261719, 2.24550724029541, 1.9972882270812988 ], [ -1.0808684825897217, 0.05115602910518646, 1.4338232278823853 ], [ -1.101971983909607, 0.35806551575660706, 1.3224854469299316 ], [ -1.63371741771698, 0.8960856795310974, 0.02417024038732052 ], [ -0.40853291749954224, -0.4472588300704956, 0.8221921920776367 ], [ -1.612088680267334, 1.1765434741973877, 0.46751901507377625 ], [ 1.1027750968933105, -2.539958953857422, -0.9167296290397644 ], [ 0.3211704194545746, -0.009365890175104141, 0.44982945919036865 ], [ 0.9699524641036987, 1.4777214527130127, -0.03231111168861389 ], [ 0.13585108518600464, 0.8217217326164246, 0.3632737398147583 ], [ -0.08295603096485138, 2.27174711227417, -0.22994109988212585 ], [ 1.626491665840149, 1.3882931470870972, 0.09626205265522003 ], [ 1.5622895956039429, 0.5780824422836304, -0.08189193904399872 ], [ 1.1209440231323242, -0.44070759415626526, -0.9620019793510437 ], [ 1.329163670539856, -1.2794389724731445, 0.5035428404808044 ], [ 0.5244014859199524, -0.4041939675807953, -1.1571087837219238 ], [ -1.117794394493103, 0.942498505115509, 0.3999127745628357 ], [ 0.251803994178772, -1.1794148683547974, -2.0826220512390137 ], [ 0.11174672096967697, -1.7402936220169067, -0.28303995728492737 ], [ 0.7242915034294128, -0.5922088027000427, 0.05259418860077858 ], [ -0.6010589003562927, 0.5813590288162231, -1.0002758502960205 ], [ -0.23872335255146027, -0.4215867817401886, -1.5158504247665405 ], [ 1.57478666305542, 0.843514084815979, -0.07014066725969315 ] ]
[ [ 29.820556640625, -3.017781972885132, -0.8972319960594177 ], [ -3.017781972885132, 137.6787872314453, 68.33672332763672 ], [ -0.8972319960594177, 68.33672332763672, -2.480318069458008 ] ]
true
null
null
null
null
null
3.592522
1.968202
null
CO_4448053459002520191378612
4448053459002520191378612792603992253917718114730281323315691163446935814036304036099503739497472349142030361968771067303200502641763875231146057841717891
360929363751960662001829956000776673888604060010288172478322436218529273242105600995568129976093412052634601781567812904228929329801917417300460781783179
[ [ 7.826389789581299, 0, 0 ], [ 0, 8.170990943908691, 0 ], [ 0, 2.248897075653076, 7.496322154998779 ] ]
[ [ 7.660522937774658, 2.6108930110931396, 1.62391197681427 ], [ 0.21492800116539001, 3.7613730430603027, 4.904024124145508 ], [ 7.769024848937988, 8.466377258300781, 7.02272891998291 ], [ 7.725955963134766, 7.26481294631958, 3.3758270740509033 ], [ 3.9487459659576416, 2.385693073272705, 1.2104209661483765 ], [ 4.013533115386963, 3.559190034866333, 5.436018943786621 ], [ 4.101337909698486, 8.30202865600586, 7.280091762542725 ], [ 3.9436309337615967, 7.026815891265869, 3.276505947113037 ], [ 7.646337032318115, 8.374405860900879, 0.7018010020256042 ], [ 0.08529800176620483, 9.393877029418945, 4.308427810668945 ], [ 7.820289134979248, 6.1298508644104, 5.749456882476807 ], [ 0.22374600172042847, 4.8790740966796875, 2.4655909538269043 ], [ 4.018394947052002, 8.26406192779541, 0.6249319911003113 ], [ 3.8952040672302246, 1.284479022026062, 4.231955051422119 ], [ 4.0604400634765625, 5.828304767608643, 6.412747859954834 ], [ 3.6958489418029785, 4.845709800720215, 2.221066951751709 ], [ 1.6820000410079956, 4.160933017730713, 7.1266560554504395 ], [ 2.0510458946228027, 2.930217981338501, 3.438508987426758 ], [ 2.0494139194488525, 7.681460857391357, 5.251817226409912 ], [ 1.8934530019760132, 6.498827934265137, 1.4917370080947876 ], [ 5.954000949859619, 4.166159152984619, 7.07845401763916 ], [ 5.594870090484619, 3.0013370513916016, 3.4598140716552734 ], [ 5.586832046508789, 7.643248081207275, 5.354909896850586 ], [ 5.808990001678467, 6.622978210449219, 1.5498100519180298 ], [ 1.916260004043579, 8.86096477508545, 2.463876962661743 ], [ 2.118489980697632, 9.95101547241211, 6.257774829864502 ], [ 1.842208981513977, 4.294462203979492, 0.4145039916038513 ], [ 2.2113590240478516, 5.415670871734619, 4.414292812347412 ], [ 5.82816219329834, 0.7866719961166382, 2.5102570056915283 ], [ 5.995917797088623, 10.01360034942627, 6.156188011169434 ], [ 5.995946884155273, 4.233159065246582, 0.8900309801101685 ], [ 5.696427822113037, 5.322072982788086, 4.235531806945801 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter2_3_mp-8642_elastic_B222_dist03_8_875_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4392656939017479617563682
4392656939017479617563682064654467485360052723781555312151098212305586805466005151665558065626353681428147898038872260888116930206059054628060147626814591
2025-04-16T18:34:55
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-274.635223
[ [ 3.0212745666503906, 1.2861706018447876, 0.47420933842658997 ], [ 4.601625442504883, -3.019268751144409, -8.440587997436523 ], [ -2.0411412715911865, 3.0617363452911377, 0.8863824605941772 ], [ -1.9941742420196533, 4.499889850616455, -9.66073989868164 ], [ -0.9038994908332825, -3.6264398097991943, 0.32458817958831787 ], [ -2.6328275203704834, -1.2726507186889648, -7.861940860748291 ], [ 0.706204891204834, -0.9543207883834839, 0.7318888902664185 ], [ -1.4962674379348755, -1.5249372720718384, -7.230609893798828 ], [ 3.8767380714416504, 2.9969561100006104, 0.6610987782478333 ], [ 2.0800483226776123, 2.762599468231201, -32.741111755371094 ], [ 1.2995069026947021, -5.815756320953369, -0.11351346224546432 ], [ 2.14724063873291, -4.279603958129883, -27.36466407775879 ], [ -0.4589466154575348, 3.1581199169158936, -0.5357984304428101 ], [ -0.7244408130645752, 3.840801239013672, -33.803592681884766 ], [ -4.993979454040527, 1.4091283082962036, 0.10036405920982361 ], [ -3.4678454399108887, -0.7201247215270996, -32.83250045776367 ], [ 2.357027053833008, -2.094484567642212, 32.16520309448242 ], [ 2.2278735637664795, 0.2852923572063446, -2.1225509643554688 ], [ 3.70147705078125, 3.7433722019195557, 30.597427368164062 ], [ -2.090527057647705, 3.9099619388580322, -0.11307776719331741 ], [ -4.001377105712891, -2.7583932876586914, 30.72358512878418 ], [ -1.9519929885864258, -4.211434841156006, -1.1420453786849976 ], [ -0.9490329623222351, 2.8316757678985596, 29.591886520385742 ], [ 1.4604281187057495, 0.1469012051820755, -1.321667194366455 ], [ 6.082221508026123, -5.415656089782715, 9.73569107055664 ], [ 6.972078800201416, 0.2996841371059418, 0.2819247543811798 ], [ 0.6282942295074463, -6.63467264175415, 6.832334995269775 ], [ -0.8523386716842651, -7.151113510131836, 0.23442615568637848 ], [ 0.9715167284011841, 7.621607780456543, 9.98496150970459 ], [ 2.175355911254883, 4.900235176086426, 0.43220701813697815 ], [ -8.295050621032715, 2.0453779697418213, 10.62049674987793 ], [ -7.455103397369385, 0.679305374622345, 0.9058059453964233 ] ]
[ [ 553.572021484375, -5.626298904418945, 2.847024917602539 ], [ -5.626298904418945, 587.1658325195312, 0.4687899947166443 ], [ 2.8470239639282227, 0.46879100799560547, 516.7103271484375 ] ]
true
null
null
null
null
null
34.028803
12.820375
null
CO_1324509224377292260216429
13245092243772922602164298426531540678275697795416278398291743384982999073233956126091680305672417200884099599310652609417144308313787270252979487631854660
6747708029986570813679266709403443207964510211128019418577838783005235123834631374671668869641574129783752392798954755475134340276813028383022823743311585
[ [ 2.5342841148376465, -4.3895111083984375, 0 ], [ 2.5342841148376465, 4.3895111083984375, 0 ], [ 0, 0, 16.31696891784668 ] ]
[ [ 0.03497999906539917, 0.01155600044876337, 4.579702854156494 ], [ 0.06605499982833862, 0.11372300237417221, 13.434911727905273 ], [ 1.6433229446411133, 2.060214042663574, 4.537278175354004 ], [ 1.698989987373352, 2.0516040325164795, 13.457361221313477 ], [ 1.6361780166625977, -1.9480170011520386, 4.513411045074463 ], [ 1.7338060140609741, -1.9620150327682495, 13.45242977142334 ], [ 2.7930080890655518, 0.07927499711513519, 4.504784107208252 ], [ 2.872544050216675, 0.0790959969162941, 13.46882438659668 ], [ 1.5314990282058716, -0.7796139717102051, 6.734011173248291 ], [ 1.4157379865646362, -0.6632850170135498, 15.435466766357422 ], [ 2.8479859828948975, 1.5878340005874634, 6.768089771270752 ], [ 2.96492600440979, 1.6212949752807617, 15.354766845703125 ], [ 2.8593780994415283, -3.0523340702056885, 6.833714962005615 ], [ 2.899135112762451, -3.0451409816741943, 15.369519233703613 ], [ 4.142844200134277, -0.7915610074996948, 6.808962821960449 ], [ 4.0820841789245605, -0.8864480257034302, 15.40339469909668 ], [ 0.08195299655199051, 0.041189998388290405, 0.41327399015426636 ], [ 0.1016559973359108, 0.02464500069618225, 9.079378128051758 ], [ 1.6086269617080688, 2.0200419425964355, 0.41055598855018616 ], [ 1.7011430263519287, 2.028414011001587, 9.021038055419922 ], [ 1.769549012184143, -2.046447992324829, 0.35619398951530457 ], [ 1.6922249794006348, -1.9410539865493774, 9.044047355651855 ], [ 2.8474960327148438, 0.040807001292705536, 0.2898319959640503 ], [ 2.8164210319519043, 0.03796200081706047, 9.067915916442871 ], [ 1.4832940101623535, 0.8735820055007935, 2.3068630695343018 ], [ 1.4489539861679077, 0.8069760203361511, 11.237540245056152 ], [ 2.849113941192627, 3.147510051727295, 2.3430049419403076 ], [ 2.8483400344848633, 3.1683061122894287, 11.256885528564453 ], [ 2.8412671089172363, -1.5127840042114258, 2.290510892868042 ], [ 2.8336219787597656, -1.4808540344238281, 11.231736183166504 ], [ 4.1670918464660645, 0.8074880242347717, 2.2806859016418457 ], [ 4.159544944763184, 0.8488019704818726, 11.183599472045898 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_7_28", "Re_iter0_T3500_1_mp-1186901_elastic_B222_dist03_7_36" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9539/MD_8072777543375650454349539.json
null
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4403130667032493935680986
4403130667032493935680986181098255997083787402545882293194225208182416509226135090075124548371688333018358275043994409232894068536119898404755575926252875
2025-04-16T15:18:37
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-184.869339
[ [ -11.197515487670898, -9.696950912475586, -22.816429138183594 ], [ -10.527295112609863, 19.682096481323242, 20.058696746826172 ], [ 2.9945478439331055, -1.151990294456482, -1.9014431238174438 ], [ 1.6621404886245728, 0.6215790510177612, 0.8096210956573486 ], [ -0.07493440061807632, 0.68515944480896, -0.2828890383243561 ], [ 8.649665832519531, -14.23493480682373, 12.173988342285156 ], [ 0.9152776598930359, 3.361513376235962, -2.478992223739624 ], [ 0.2722042202949524, 0.17021526396274567, 0.9684038162231445 ], [ 0.3535734713077545, -0.20503531396389008, 0.6685578227043152 ], [ 0.9650287628173828, 2.1007204055786133, -1.2606102228164673 ], [ -0.005986460018903017, 0.1040523573756218, -0.27623555064201355 ], [ -0.831139326095581, 0.05685611069202423, -0.21571168303489685 ], [ -0.6525236964225769, 0.03949271887540817, 1.0429027080535889 ], [ 0.48089471459388733, -0.19019046425819397, -1.0330997705459595 ], [ -0.05223188176751137, 0.17141246795654297, 0.7401878237724304 ], [ -1.1727962493896484, -2.0019843578338623, -2.432748317718506 ], [ 8.221323013305664, 0.48754674196243286, -3.7639458179473877 ] ]
[ [ 53.609466552734375, -10.723538398742676, 14.110318183898926 ], [ -10.723538398742676, 77.23272705078125, 18.5294189453125 ], [ 14.110318183898926, 18.5294189453125, 97.22261047363281 ] ]
true
null
null
null
null
null
30.009335
6.453072
null
CO_4290152240603715669896353
4290152240603715669896353550881943887835612392638060620781550306859030445673557589227684535560246916138434611863247695272981573766030981248547483998307720
2529728396910822827399887842948185371713836440743977162271838556762759541124778489713251605117238565242246585237203578382419695715736970276278673036200585
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 2.6636440753936768, 4.736702919006348, 8.709416389465332 ], [ -0.0031139999628067017, 1.6730849742889404, 2.343381881713867 ], [ 2.747425079345703, 0.04673299938440323, 0.019972000271081924 ], [ 2.7778820991516113, 1.63674795627594, 2.273595094680786 ], [ -1.3791359663009644, 2.3915109634399414, 8.990028381347656 ], [ -1.3179980516433716, 3.9886350631713867, 2.289216995239258 ], [ 1.4085739850997925, 2.4416251182556152, 8.995746612548828 ], [ 1.3395459651947021, 3.9836790561676025, 2.2787439823150635 ], [ 2.744558095932007, 4.8064069747924805, 4.49970817565918 ], [ -0.027298999950289726, 1.5262260437011719, 6.7538251876831055 ], [ -0.01028599962592125, 4.7986369132995605, 4.521716117858887 ], [ 2.814199924468994, 1.6299070119857788, 6.748191833496094 ], [ -1.3715970516204834, 2.3808341026306152, 4.479715824127197 ], [ -1.3670940399169922, 4.000277996063232, 6.747432231903076 ], [ 1.4194329977035522, 2.3891680240631104, 4.4958319664001465 ], [ 1.3589550256729126, 4.073180198669434, 6.7884521484375 ], [ 0.5656459927558899, 0.5059620141983032, 1.1850260496139526 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_0_mp-8_interstitials_HCP2_crowdion_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4399475858476414362473951
4399475858476414362473951696026149350504421201952559460029611216898794396256602963408528505408546069934897165676000329886091346994537005483000799117747922
2025-04-16T21:37:17
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-198.108444
[ [ 0.12342994660139084, 0.004345879890024662, 0.04228585958480835 ], [ -2.8388559818267822, 1.5146840810775757, 0.3836171627044678 ], [ 0.19758328795433044, -0.19625325500965118, 0.7339874505996704 ], [ 0.7191251516342163, 0.1381821483373642, 0.6371498107910156 ], [ -1.175034761428833, 0.4774479568004608, -1.7513033151626587 ], [ -0.8652759790420532, -1.1626663208007812, 0.8791599869728088 ], [ 1.34988534450531, 0.8072792291641235, 0.43543320894241333 ], [ -1.1546332836151123, 0.8646019101142883, -1.9373191595077515 ], [ -0.5216378569602966, 1.0497527122497559, -0.26056334376335144 ], [ 0.657181978225708, 2.7424721717834473, -0.6191739439964294 ], [ 1.0050418376922607, -0.747969925403595, -0.26717230677604675 ], [ -0.9560789465904236, -2.975165843963623, -0.8648883104324341 ], [ -0.6667823791503906, -2.780780792236328, 1.708478569984436 ], [ 0.6740143895149231, -2.262603998184204, 0.5573047399520874 ], [ 0.8814446330070496, 0.5999376177787781, -0.14039559662342072 ], [ 1.990386724472046, 0.6515035629272461, -2.051302194595337 ], [ 0.5800541043281555, 1.2753398418426514, 2.514808416366577 ] ]
[ [ 62.090667724609375, -5.962252140045166, -0.10340499877929688 ], [ -5.962252140045166, 53.159088134765625, 9.492979049682617 ], [ -0.10340499877929688, 9.492979049682617, 87.61019897460938 ] ]
true
null
null
null
null
null
3.331102
2.016807
null
CO_7420668351947744139239335
7420668351947744139239335307942538693479038710859281277173399190947824523124749989994407970093667401404883462470432500118388222339099569932478182408104466
12168411382431112012075489756051156822762224882932613310603081681365235477750561731861528488646670318012928370799237914621984787181240341087186787578291103
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 2.7818589210510254, 1.8932169675827026, 2.140599012374878 ], [ 2.9020469188690186, 4.573513031005859, 0.4102959930896759 ], [ -0.263033002614975, 1.860564947128296, 2.111701011657715 ], [ 1.2398810386657715, 2.26761794090271, 0.12243500351905823 ], [ 1.308097004890442, 4.345139980316162, 2.6277010440826416 ], [ 4.058704853057861, 2.394963026046753, 8.903763771057129 ], [ -1.5973730087280273, 4.248074054718018, 2.726533889770508 ], [ 2.655419111251831, 0.4743860065937042, 4.729103088378906 ], [ 2.548337936401367, 1.6032569408416748, 6.996828079223633 ], [ 5.40106201171875, 0.08333799988031387, 4.817577838897705 ], [ -0.21753400564193726, 1.6340069770812988, 6.993673801422119 ], [ 1.2599819898605347, 2.2501730918884277, 3.9248828887939453 ], [ 0.8398540019989014, 3.457321882247925, 5.679068088531494 ], [ 3.9930601119995117, 2.696218967437744, 4.690630912780762 ], [ -1.649459958076477, 4.095751762390137, 6.9216179847717285 ], [ -0.245387002825737, 4.623359203338623, 0.5916569828987122 ], [ 1.2444829940795898, 4.365077018737793, 7.6119279861450195 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_interstitials_HCP2_dbPP_875_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4416766856768748563766959
4416766856768748563766959062389817653807232183203391979295746733757999239701517943224071459313660953515850340697706048095264658169183610373538141507927304
2025-04-16T19:56:50
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-380.533875
[ [ 0.7564162611961365, 0.42554375529289246, -0.14332157373428345 ], [ -0.930594801902771, 0.2705947160720825, -2.009315013885498 ], [ 1.9328715801239014, -0.2755616009235382, 1.7364345788955688 ], [ -0.6653791666030884, -0.6603385806083679, -1.2406818866729736 ], [ 0.26885685324668884, 1.0578826665878296, 1.573904037475586 ], [ -0.5962525010108948, 0.4441772997379303, -1.2827125787734985 ], [ 0.06697577238082886, 1.006115436553955, 1.1455949544906616 ], [ -0.9761730432510376, 0.09093564748764038, -0.9661927223205566 ], [ -0.2725543975830078, -0.9205038547515869, 0.5684480667114258 ], [ 1.549589991569519, 0.4591960310935974, 3.286604881286621 ], [ 0.6136501431465149, -1.9364416599273682, -0.007214080076664686 ], [ 0.41634777188301086, 1.5478260517120361, 0.7219646573066711 ], [ -1.9938206672668457, -2.321408271789551, -1.305324673652649 ], [ -2.0727736949920654, 0.9902512431144714, -1.602645754814148 ], [ -0.12283232063055038, -0.4622354209423065, -0.959022581577301 ], [ 0.616348385810852, -0.5104162693023682, -0.5392093658447266 ], [ 0.06338553875684738, 0.6498714089393616, 1.3831205368041992 ], [ -0.060485389083623886, -0.48017045855522156, -0.007570790126919746 ], [ 0.5372454524040222, 1.13687264919281, 0.5780346989631653 ], [ -1.0945717096328735, 1.1675280332565308, 1.148604154586792 ], [ 0.7656035423278809, 1.0237172842025757, 1.068203330039978 ], [ -0.25218188762664795, -0.8661857843399048, 0.6051951050758362 ], [ -1.959425687789917, 0.4566449224948883, -2.114924907684326 ], [ 1.5511912107467651, -1.1971687078475952, 1.2037632465362549 ], [ 0.5850388407707214, -0.4037357270717621, 0.4922577142715454 ], [ -0.45883017778396606, -0.691148042678833, -0.4012549817562103 ], [ 0.20074546337127686, -1.437574028968811, -0.9607881903648376 ], [ -0.14777711033821106, 1.3997104167938232, -0.7575331926345825 ], [ -1.0228643417358398, 0.16332364082336426, -0.1661248356103897 ], [ 0.9892055988311768, -1.1733649969100952, 0.20395025610923767 ], [ 0.6904196739196777, 0.552402138710022, -0.9779801964759827 ], [ 1.022659420967102, 0.4936578869819641, -0.2741723954677582 ] ]
[ [ 39.917301177978516, -4.76314115524292, 106.05477142333984 ], [ -4.76314115524292, 36.56520462036133, 3.9108269214630127 ], [ 106.05477142333984, 3.9108269214630127, 73.65961456298828 ] ]
true
null
null
null
null
null
3.662494
1.683074
null
CO_5668834845053869468755484
5668834845053869468755484197060744357237238234763371202027571369707668837023521902074599550796163956454569919575194058184450381775330439105402053720159710
7101226624908197631927178712597663192567944500000579880788042299905537803394385963302022545119942250306931096197611703082402635221353732422183836534843461
[ [ 7.826389789581299, 0, 0 ], [ 0, 7.826389789581299, 0 ], [ 2.347917079925537, 0, 7.826389789581299 ] ]
[ [ 8.025534629821777, 1.867313027381897, 1.9547200202941895 ], [ 7.324210166931152, 1.9347389936447144, 5.884366035461426 ], [ 8.024009704589844, 6.007235050201416, 1.8684990406036377 ], [ 7.422875881195068, 5.8804931640625, 5.801280975341797 ], [ 4.234428882598877, 1.8333879709243774, 1.7786610126495361 ], [ 3.3212850093841553, 1.879433035850525, 5.940328121185303 ], [ 4.142162799835205, 5.698029041290283, 1.8523240089416504 ], [ 3.203748941421509, 5.886778831481934, 6.020383834838867 ], [ 0.505020022392273, 0.11502200365066528, 0.03506999835371971 ], [ 7.487269878387451, 0.0015719999792054296, 3.8141770362854004 ], [ 0.4259969890117645, 4.074680805206299, 0.1646610051393509 ], [ 7.637524127960205, 3.696855068206787, 3.9309630393981934 ], [ 6.997900009155273, 0.13062399625778198, 7.803016185760498 ], [ 3.785064935684204, 7.686483860015869, 3.9603888988494873 ], [ 4.507589817047119, 3.9277870655059814, 0.05922799929976463 ], [ 3.5625650882720947, 3.9822518825531006, 4.082879066467285 ], [ 2.4953761100769043, 2.021507978439331, 0.0005259999888949096 ], [ 1.9256490468978882, 1.9420119524002075, 3.758152961730957 ], [ 4.901803970336914, 5.848846912384033, 7.706000804901123 ], [ 1.8507109880447388, 5.863532066345215, 3.7543580532073975 ], [ 6.42181921005249, 1.9665089845657349, 0.014701000414788723 ], [ 5.492345809936523, 2.079216957092285, 3.98512601852417 ], [ 6.471583843231201, 5.838367938995361, 0.055070001631975174 ], [ 5.467350959777832, 5.950188159942627, 4.046844959259033 ], [ 2.352118968963623, 7.812267780303955, 1.74350905418396 ], [ 9.224284172058105, 0.04515799880027771, 5.760397911071777 ], [ 2.094996929168701, 4.0089569091796875, 2.035861015319824 ], [ 9.305168151855469, 3.7641470432281494, 5.858287811279297 ], [ 6.063148021697998, 7.7140278816223145, 1.9676560163497925 ], [ 5.3386030197143555, 0.21178500354290009, 5.8605217933654785 ], [ 6.007954120635986, 3.8623270988464355, 2.118875026702881 ], [ 5.203495979309082, 3.864320993423462, 5.952621936798096 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter1_3_mp-8642_elastic_B222_dist03_10_875_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4410134551443503679345943
4410134551443503679345943568242206567799364737453232055383273314342218337958130682644330599048692590640872570291339702513768668521559650513185358261333640
2025-04-16T18:58:19
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-178.965973
[ [ -2.6785542964935303, 0.908010721206665, -4.517293930053711 ], [ -0.8994228839874268, -3.6380014419555664, 0.14887410402297974 ], [ 0.1381799727678299, -0.9073461890220642, -1.3121310472488403 ], [ 1.6895065307617188, 2.2524802684783936, 1.057759404182434 ], [ -0.30851367115974426, 0.01917566917836666, -0.22234223783016205 ], [ -0.5173014402389526, -0.03410226106643677, 0.15025390684604645 ], [ -0.5855029821395874, 0.3733486235141754, -0.09127785265445709 ], [ 0.4022906720638275, 0.6732170581817627, 0.6706223487854004 ], [ -1.4643586874008179, 1.2695167064666748, 4.130161285400391 ], [ -3.059960126876831, -0.03362942859530449, -1.5389773845672607 ], [ -0.2863297760486603, 0.2717345058917999, -0.3715292811393738 ], [ 0.3532543182373047, 3.691908121109009, -0.07077012956142426 ], [ 0.7678887248039246, -1.3975638151168823, -0.14590191841125488 ], [ 3.17152738571167, -2.185546398162842, 2.53568434715271 ], [ 0.8989465236663818, -0.0275096595287323, -0.7896314859390259 ], [ 2.378358840942383, -1.2357852458953857, 0.3666996657848358 ] ]
[ [ -62.01953887939453, 1.6646100282669067, 2.158888101577759 ], [ 1.6646100282669067, -50.041175842285156, -1.3815239667892456 ], [ 2.158888101577759, -1.3815239667892456, -32.91779708862305 ] ]
true
null
null
null
null
null
5.329642
2.418492
null
CO_9314710665146500931878492
9314710665146500931878492551482679158693686768332978603678318509292639294551076058106643367278129800600245835399221485628934825382965143295742986871903647
5987846149364882092346760605073209703704672282512834967165189046611278838856115853704762966290863649086215431364182676168314161213118826549812536576851781
[ [ 3.6153650283813477, -4.816919803619385, 0 ], [ 3.6153650283813477, 4.816919803619385, 0 ], [ 0, 0, 8.994272232055664 ] ]
[ [ 1.571073055267334, -0.9127050042152405, 3.830207109451294 ], [ 1.5762640237808228, -0.38819101452827454, 7.755111217498779 ], [ 2.804394006729126, 1.756484031677246, 3.3153529167175293 ], [ 2.588205099105835, 1.8252630233764648, 7.992649078369141 ], [ 2.8360559940338135, -3.2950680255889893, 3.381169080734253 ], [ 2.9873270988464355, -3.5688350200653076, 8.119070053100586 ], [ 4.459592819213867, -1.0831029415130615, 3.3724629878997803 ], [ 4.4887471199035645, -0.664268970489502, 7.6151251792907715 ], [ 1.3606640100479126, 0.8079149723052979, 0.832863986492157 ], [ 1.5790419578552246, 0.9637640118598938, 5.663358211517334 ], [ 2.799438953399658, 3.5375890731811523, 1.3796429634094238 ], [ 2.6562108993530273, 3.085310935974121, 5.634108066558838 ], [ 2.6895360946655273, -1.2706290483474731, 1.21445894241333 ], [ 2.5892229080200195, -1.5405850410461426, 5.677679061889648 ], [ 4.280758857727051, 0.7617329955101013, 1.4029250144958496 ], [ 4.172253131866455, 1.0201090574264526, 5.548655986785889 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_0_mp-8_elastic_B222_dist03_0_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4414583731377154370036454
4414583731377154370036454742796758303300993190554044435338685867469358720269187062268313921367968810386941993595870349053062487541639842013777012209065762
2025-04-16T18:09:14
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-192.149994
[ [ -2.916964530944824, -3.0174858570098877, 1.0677992105484009 ], [ -4.495419502258301, 0.9772418141365051, -1.912088394165039 ], [ 1.251428246498108, -0.4612963795661926, -0.5912078022956848 ], [ 1.2055310010910034, -2.749420404434204, -0.6461807489395142 ], [ 0.38898584246635437, 1.172287106513977, -1.3979475498199463 ], [ 0.5733460187911987, -1.4891610145568848, -0.4935612678527832 ], [ -0.8088512420654297, 1.4608627557754517, 1.582256555557251 ], [ 2.7903265953063965, 2.5665440559387207, 1.4603238105773926 ], [ -0.5660699605941772, -0.9741844534873962, 1.5718755722045898 ], [ 3.408104658126831, 4.541974067687988, 3.0143139362335205 ], [ 3.3781774044036865, -0.971574604511261, 0.2667238414287567 ], [ -1.8204392194747925, 0.07454618811607361, -1.9745409488677979 ], [ 0.01282654982060194, -0.7795278429985046, -0.036412499845027924 ], [ -1.1891279220581055, 3.517927408218384, -2.1491892337799072 ], [ -3.2827417850494385, 2.33817195892334, -3.135209798812866 ], [ 1.5059775114059448, -4.063129901885986, 1.0554004907608032 ], [ 0.5649384260177612, -2.143815279006958, 2.3170571327209473 ] ]
[ [ 70.70025634765625, -21.30838394165039, 0.14632999897003174 ], [ -21.30838394165039, 90.99896240234375, 5.04297399520874 ], [ 0.14632999897003174, 5.04297399520874, 102.83734893798828 ] ]
true
null
null
null
null
null
6.428903
3.303526
null
CO_1998209823785165707368844
1998209823785165707368844155711971455646316134388888262934139248079280230957692221344358240270968815764651906542090781020852298381915912097537997194706532
9603080880006842201114768893297756920302937474946458124629532069166425800060677227801751781360774729425548823634094415970776572710820454154828735064562357
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 3.6168830394744873, 1.2395119667053223, 1.1939539909362793 ], [ 1.2528849840164185, 4.523490905761719, 2.8975439071655273 ], [ 2.6161739826202393, 4.381878852844238, 0.28328099846839905 ], [ 1.334704041481018, 0.5091739892959595, 2.2364509105682373 ], [ -0.32631999254226685, 4.1090898513793945, 8.976404190063477 ], [ 2.919706106185913, 3.0316169261932373, 2.4603769779205322 ], [ 4.4809370040893555, 1.651015043258667, 8.183064460754395 ], [ -0.15746499598026276, 2.4912269115448, 1.9645260572433472 ], [ 3.808095932006836, 1.5617510080337524, 4.480658054351807 ], [ 2.3338420391082764, 0.42998799681663513, 6.479838848114014 ], [ 0.8863440155982971, 1.6260329484939575, 4.352161884307861 ], [ -0.18708699941635132, 0.7177410125732422, 6.436387062072754 ], [ 2.626024007797241, 3.865799903869629, 4.707936763763428 ], [ 1.0560309886932373, 2.8945279121398926, 6.80587100982666 ], [ -0.2268030047416687, 3.6672160625457764, 4.770014762878418 ], [ 3.4657630920410156, 3.4222970008850098, 6.9609479904174805 ], [ 1.5436290502548218, 2.0718491077423096, 8.930581092834473 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_interstitials_HCP2_crowdion_3500_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4417256366563577687859045
4417256366563577687859045565358185033509759870327623939037910472105346661493577933961837747927815430418439559892694330139131898403380813229529903621107272
2025-04-17T17:56:16
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-179.013031
[ [ 59.994998931884766, 1.581986427307129, -0.12775516510009766 ], [ 0.058641038835048676, -0.4158377945423126, -0.3154113292694092 ], [ -46.81206130981445, -1.6318655014038086, 0.6009557843208313 ], [ -0.3521854281425476, 0.0586116686463356, 0.09941338747739792 ], [ -0.2648976147174835, 4.686637878417969, 0.024617819115519524 ], [ -0.3111717104911804, -0.44166532158851624, 1.2802919149398804 ], [ 0.1888696849346161, -2.309569835662842, -0.021059850230813026 ], [ 0.12366428971290588, -0.9248185753822327, 3.819530487060547 ], [ -0.08007843047380447, -0.3169335126876831, 0.004832319915294647 ], [ 0.17728111147880554, -0.28622832894325256, 0.26834961771965027 ], [ -0.08792608976364136, -0.1383218765258789, -0.038633208721876144 ], [ -0.47108539938926697, 0.06616926193237305, -0.09424716979265213 ], [ 0.1629399061203003, -0.06556723266839981, -0.005661319941282272 ], [ -0.2911131680011749, -0.4914095401763916, -1.4085663557052612 ], [ -0.14759418368339539, -0.05929870158433914, 0.051321499049663544 ], [ 0.10532797127962112, -1.042923927307129, -3.816246747970581 ], [ -11.993356704711914, 1.7310611009597778, -0.32165637612342834 ] ]
[ [ 172.52175903320312, -0.45437899231910706, 0.04712300002574921 ], [ -0.45437899231910706, 49.140201568603516, 0.23279500007629395 ], [ 0.04712300002574921, 0.23279500007629395, 29.48653221130371 ] ]
true
null
null
null
null
null
60.015989
8.20249
null
CO_4360653994890769313903967
4360653994890769313903967082330393731041315503891797986991263402719936872287660795714016963889857006704632663138094520400186304962255209214311308753275751
2078549567360082339713859026244685149571005679257641781820630820814782444035334945038887436415021291209520952058221358228283417091770138907123434830556398
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 4.622014045715332, 0.016457000747323036, 0.005026000086218119 ], [ 0.0005469999741762877, 1.603263020515442, 2.2577450275421143 ], [ 3.1737489700317383, 0.004381000064313412, 0.010614000260829926 ], [ 2.782644033432007, 1.6189260482788086, 2.2598519325256348 ], [ 4.167059898376465, 2.3770790100097656, 8.999699592590332 ], [ -1.3830100297927856, 3.983112096786499, 2.351749897003174 ], [ 1.3926210403442383, 2.4607479572296143, 0.0008009999874047935 ], [ 1.3779480457305908, 3.992314100265503, 2.312747001647949 ], [ 2.776400089263916, 4.807816982269287, 4.499486923217773 ], [ -0.005036000162363052, 1.5977859497070312, 6.743470191955566 ], [ 0.00040600000647827983, 4.809739112854004, 4.502039909362793 ], [ 2.7851390838623047, 1.618826985359192, 6.743153095245361 ], [ -1.3869789838790894, 2.40728497505188, 4.496597766876221 ], [ -1.382686972618103, 3.9756979942321777, 6.642530918121338 ], [ 1.3925889730453491, 2.4062249660491943, 4.499904155731201 ], [ 1.3789089918136597, 3.9997830390930176, 6.6933159828186035 ], [ 1.237684965133667, 0.051437001675367355, 8.981264114379883 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_0_mp-8_interstitials_HCP2_crowdionB_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4426742220044920808077140
4426742220044920808077140382638218190005337321814831590064761561158937111710194126225782728687827719060800103138047505427435926202694336856997366412109914
2025-04-16T19:49:49
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-86.762115
[ [ -0.27307209372520447, 0.47445863485336304, -0.990809440612793 ], [ -0.8639055490493774, 1.2352962493896484, 0.3039199709892273 ], [ -0.19169192016124725, -1.5902745723724365, 0.14957991242408752 ], [ -1.6418510675430298, -0.6259084939956665, -1.3700650930404663 ], [ 0.22582480311393738, 0.1380481868982315, 1.8604695796966553 ], [ 0.738903284072876, -0.9063640236854553, -0.5176823735237122 ], [ 0.922232449054718, -0.44117552042007446, 0.7281154990196228 ], [ 1.0834804773330688, 1.7158533334732056, -0.16315199434757233 ] ]
[ [ -7.549036026000977, 2.391326904296875, -0.787202000617981 ], [ 2.391326904296875, -11.672943115234375, -0.7760739922523499 ], [ -0.787202000617981, -0.7760739922523499, -4.884825229644775 ] ]
true
null
null
null
null
null
2.228119
1.619453
null
CO_7885751987744213475298393
7885751987744213475298393351751281530519808283953123774275945242670985081715230527881861232154795115543029766244026678621498429777510972609810177563429579
8382184053857964154371514603404743140773369804299411440055573727493073165634615094672582459402128342241158458990252462482637261351422241643666615617872480
[ [ 6.701425075531006, 0, 0 ], [ 0, 5.154942035675049, 0 ], [ 0, 0, 5.154942035675049 ] ]
[ [ 2.2063159942626953, 1.3588149547576904, 2.408781051635742 ], [ 0.8051909804344177, 5.105813980102539, 0.6826580166816711 ], [ 0.6679880023002625, 2.704714059829712, 0.651951014995575 ], [ 2.2854719161987305, 3.970367908477783, 4.076909065246582 ], [ 2.877465009689331, 1.3403129577636719, 4.8524088859558105 ], [ 4.43657922744751, 2.5400099754333496, 3.3270459175109863 ], [ 2.9543769359588623, 3.805006980895996, 1.381525993347168 ], [ 4.386378765106201, 4.9496750831604, 3.2384889125823975 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_0_875_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3322/MD_8097482567437995173613322.json
null
{"temperature": 875, "hash": "8097482567437995173613322480593986846119641198399223100370858205667099551730242266569335513481090980394666352700618761745872727018682966429311940400916459", "id": "MD_8097482567437995173613322"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4429984898928397580951627
4429984898928397580951627901714123684849720874285186540666994677742037622222214753953585870662806905479261226796333664487199220443122891165121719805054699
2025-04-16T21:37:17
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-198.55603
[ [ -0.13563086092472076, 0.5620102286338806, 0.34577813744544983 ], [ 0.7006204128265381, 0.5636865496635437, -1.880855679512024 ], [ 1.1581306457519531, -1.0990331172943115, -0.5811775326728821 ], [ 0.33105921745300293, 0.11768791079521179, 1.4238263368606567 ], [ 1.060106635093689, 1.5693172216415405, 4.3780412673950195 ], [ -0.48361584544181824, -1.3075816631317139, -0.4996587336063385 ], [ -0.8931293487548828, 0.3563137352466583, -0.9966248273849487 ], [ 2.3552942276000977, -0.3650701940059662, -1.4969359636306763 ], [ 0.43978533148765564, 1.1867082118988037, 0.8978503346443176 ], [ -0.2187069058418274, 1.221964716911316, -1.2989603281021118 ], [ 1.7048332691192627, 0.8511385321617126, -0.1504620760679245 ], [ -1.1193240880966187, 1.6624354124069214, -0.18480812013149261 ], [ -1.7390637397766113, -0.6955475211143494, 2.3686790466308594 ], [ -0.36022892594337463, -0.20417273044586182, -0.22264346480369568 ], [ -1.3215408325195312, -1.0288689136505127, -0.3680175244808197 ], [ -1.2345093488693237, -2.725625991821289, -2.305718421936035 ], [ -0.24390192329883575, -0.6653456091880798, 0.5719209313392639 ] ]
[ [ 62.160926818847656, 0.6730470061302185, 7.972053050994873 ], [ 0.6730470061302185, 55.518165588378906, 2.1705310344696045 ], [ 7.972053050994873, 2.1705310344696045, 86.7068862915039 ] ]
true
null
null
null
null
null
4.770097
1.972931
null
CO_1873537243593172785199811
1873537243593172785199811053806741754920711825858549995498794000828430974122631662949134797389871636997342967464827684742220037889850057330149146912888121
8731913198201871368398296739904159155053976209384011569657035369910909718431091855124772746169721185819149356563468816802204997052630770273164693708085899
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 2.5656960010528564, 1.8317290544509888, 2.0534698963165283 ], [ 5.222826957702637, 0.5165089964866638, 0.19808100163936615 ], [ -0.42379599809646606, 1.9243940114974976, 2.463529109954834 ], [ 1.5757100582122803, 2.7106380462646484, 8.18245792388916 ], [ 1.6598060131072998, 4.231362819671631, 2.7130320072174072 ], [ -1.6082580089569092, 2.8855109214782715, 0.025326000526547432 ], [ -1.4666119813919067, 4.468224048614502, 2.219897985458374 ], [ 2.376534938812256, 0.3310360014438629, 4.500801086425781 ], [ 2.3885319232940674, 0.4810029864311218, 8.633456230163574 ], [ 5.309462070465088, 0.3412710130214691, 4.766006946563721 ], [ -0.37531501054763794, 1.9702420234680176, 6.755940914154053 ], [ 1.099835991859436, 2.5703001022338867, 4.520014762878418 ], [ 2.8101019859313965, 2.0316290855407715, 6.270565032958984 ], [ -1.6483769416809082, 2.892672061920166, 4.344808101654053 ], [ -1.6509900093078613, 4.446241855621338, 6.766256809234619 ], [ 0.5885059833526611, 3.649946928024292, 0.9963110089302063 ], [ 1.0363349914550781, 4.448170185089111, 6.590038776397705 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_interstitials_HCP2_db_875_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4431840914925036762067552
4431840914925036762067552200828831803264709154012966465647109031477459100829603525752338128156454090098387551626764602923429102207511008395126216279702829
2025-04-16T20:41:36
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-193.951782
[ [ -4.421424388885498, 1.483176350593567, 2.725019931793213 ], [ -1.6976604461669922, 0.2668815851211548, 1.4734553098678589 ], [ 1.91301429271698, 1.2662781476974487, 1.1179487705230713 ], [ 2.4017162322998047, 0.1509263664484024, 3.3512697219848633 ], [ -0.25021323561668396, 0.9375909566879272, -5.514614105224609 ], [ -1.5581936836242676, -0.6789832711219788, -1.1983968019485474 ], [ -1.1476112604141235, -1.234850525856018, -1.6683365106582642 ], [ -0.19308337569236755, 0.7140231728553772, -1.7526898384094238 ], [ 2.3868870735168457, 0.649465799331665, 3.2276151180267334 ], [ 1.150874376296997, -0.15733906626701355, -1.0140753984451294 ], [ 1.7172060012817383, 2.248019218444824, 1.7621322870254517 ], [ -0.6610203385353088, 2.629240036010742, -1.2253482341766357 ], [ 2.5433387756347656, -1.2326685190200806, 2.050889253616333 ], [ 0.949958324432373, -3.762979030609131, -2.501129150390625 ], [ 0.34802117943763733, -0.498898983001709, 0.40154218673706055 ], [ -0.5514815449714661, -3.283094882965088, -4.600316524505615 ], [ -2.9303247928619385, 0.5033714771270752, 3.365349292755127 ] ]
[ [ 19.93899917602539, -14.533265113830566, 10.258688926696777 ], [ -14.533265113830566, 10.203875541687012, 9.945115089416504 ], [ 10.258688926696777, 9.945115089416504, 50.410369873046875 ] ]
true
null
null
null
null
null
5.678535
3.36586
null
CO_5872207402441874836704002
5872207402441874836704002263143704041291536732474594943112423027730253414167341054421769310161029856119880515645482636265725142628653336568597042883238687
4412690915289780592170371404398199281999343392003037526017870230554382876780582285231457684443656146659279851246191353050019121272751683024871356934606812
[ [ 5.802454948425293, 0, 0 ], [ -2.9012269973754883, 5.025073051452637, 0 ], [ 0, 0, 9.392461776733398 ] ]
[ [ -1.104411005973816, 3.527338981628418, 0.19429899752140045 ], [ 3.2575080394744873, 3.675506114959717, 5.054347991943359 ], [ 1.2050820589065552, 4.223938941955566, 0.02076300047338009 ], [ 3.9061219692230225, 2.6068379878997803, 2.79013991355896 ], [ 0.7742059826850891, 4.8142571449279785, 7.1898698806762695 ], [ 2.4786789417266846, 0.043682001531124115, 2.1694231033325195 ], [ -0.00873900018632412, 1.2834500074386597, 0.6311690211296082 ], [ 0.3300969898700714, 1.643180012702942, 3.0545849800109863 ], [ 2.013252019882202, 1.1342140436172485, 4.447988986968994 ], [ -2.568373918533325, 5.0204620361328125, 7.682910919189453 ], [ 1.712641954421997, 4.348538875579834, 2.809670925140381 ], [ 1.9289230108261108, 1.950369954109192, 6.781095027923584 ], [ -0.16293400526046753, 3.7744851112365723, 4.609724044799805 ], [ 2.6483230590820312, 1.2840930223464966, 8.945527076721191 ], [ 4.7367329597473145, 1.0420030355453491, 5.155152797698975 ], [ -0.5994330048561096, 2.8396260738372803, 7.486268043518066 ], [ 2.3053340911865234, 2.6069509983062744, 1.2290630340576172 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_interstitials_HCP2_crowdion_3500_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4430012780900203313692618
4430012780900203313692618072373886501787360659764256444243825967733661676773170346511243896635239887318659807629766230597680170777764188333259177707963897
2025-04-16T21:28:46
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-86.174728
[ [ -1.6617714166641235, -2.717041254043579, 2.096813917160034 ], [ 3.6083364486694336, 3.2488255500793457, -0.1644722819328308 ], [ -0.6974344849586487, -0.35676249861717224, -0.1337822526693344 ], [ -0.7075946927070618, -0.5158335566520691, -1.2661715745925903 ], [ -0.5507918000221252, -2.0714714527130127, -1.9487663507461548 ], [ 0.32912227511405945, 0.29149630665779114, 1.683173418045044 ], [ 0.4903918504714966, 2.3492512702941895, 1.1397342681884766 ], [ -0.8103376030921936, -0.22842763364315033, -1.406532645225525 ] ]
[ [ -10.703374862670898, 3.8069570064544678, -4.968191146850586 ], [ 3.8069570064544678, -10.56496524810791, 3.277287006378174 ], [ -4.968191146850586, 3.277287006378174, -0.39803698658943176 ] ]
true
null
null
null
null
null
4.85819
2.49227
null
CO_1007220396496909394086079
10072203964969093940860799052740850857213536445570026752769034204140969365715192175966728955549118625698449277824032617077817603181003959813507924405444501
7346784133803862812500570959486221791643242513913991921921878650296981252285459411244547928868076375703066684370980537813554171070817572031909864784042998
[ [ 6.701425075531006, 0, 0 ], [ 0, 5.154942035675049, 0 ], [ 0, 0, 5.154942035675049 ] ]
[ [ 2.486778974533081, 2.8670880794525146, 3.2364120483398438 ], [ 4.0055718421936035, 2.978450059890747, 1.6193549633026123 ], [ 1.7377879619598389, 3.1419858932495117, 0.5395879745483398 ], [ 6.691428184509277, 4.333230972290039, 2.2937328815460205 ], [ 4.1506500244140625, 1.3043349981307983, 0.04572900012135506 ], [ 2.1465020179748535, 0.49879398941993713, 1.198734998703003 ], [ 1.611333966255188, 5.02399206161499, 3.7833430767059326 ], [ 4.491138935089111, 0.47189199924468994, 2.747934103012085 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_0_3500_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4800356826481863069149427
4800356826481863069149427476859120177205580475807141419862127115706159363651941102040798571237226943546263045790516865679815007015035069636713860243616032
2025-04-16T16:08:40
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-309.989929
[ [ 5.684720039367676, 4.274626731872559, 7.8598785400390625 ], [ 8.055597305297852, 10.943763732910156, -3.908069610595703 ], [ 9.190003395080566, -4.077295303344727, 6.557042598724365 ], [ 8.227118492126465, -3.0641226768493652, -2.662731170654297 ], [ -4.310953140258789, 11.378096580505371, 9.971981048583984 ], [ -2.9803977012634277, 8.831192016601562, -3.3011717796325684 ], [ -2.834956645965576, -3.5398569107055664, 7.335529804229736 ], [ -2.2398147583007812, -1.9731565713882446, -2.9368128776550293 ], [ 8.82077407836914, 1.387582778930664, 3.7114851474761963 ], [ 8.14516544342041, 7.126226902008057, -9.706275939941406 ], [ 7.8976240158081055, -8.93952751159668, 3.38480281829834 ], [ 4.174259662628174, -5.813999652862549, -6.33639669418335 ], [ -3.0354058742523193, 2.911323308944702, 2.4669713973999023 ], [ -3.898822069168091, 2.473026752471924, -7.190796852111816 ], [ -4.118722438812256, -9.510505676269531, 3.5955350399017334 ], [ -2.687518835067749, -12.317436218261719, -9.901890754699707 ], [ 3.259772539138794, 9.583619117736816, 5.112407684326172 ], [ 4.346781253814697, 11.58556079864502, -10.22542667388916 ], [ 2.966754198074341, -3.0614120960235596, 2.776967763900757 ], [ 1.9533344507217407, -1.6408628225326538, -8.536785125732422 ], [ -5.414126396179199, 10.90839672088623, 3.542928457260132 ], [ -4.407334804534912, 3.578228712081909, -6.54970121383667 ], [ -8.08347225189209, -2.2028093338012695, 2.7063963413238525 ], [ -8.130406379699707, -5.070444107055664, -7.864881992340088 ], [ 3.8652751445770264, 1.7067947387695312, 8.949174880981445 ], [ 1.7515873908996582, 1.479458212852478, -2.068514585494995 ], [ 2.5996851921081543, -9.397104263305664, 8.633099555969238 ], [ 2.450969934463501, -8.475789070129395, -3.869814157485962 ], [ -8.962963104248047, 2.920275926589966, 7.157381057739258 ], [ -7.3043532371521, 2.7574708461761475, -2.19209623336792 ], [ -5.794170379638672, -4.9492106437683105, 4.917728424072266 ], [ -9.186022758483887, -9.81222915649414, -1.4280227422714233 ] ]
[ [ 506.36968994140625, 4.81981086730957, 2.9570250511169434 ], [ 4.81981086730957, 501.42962646484375, 1.5562520027160645 ], [ 2.9570250511169434, 1.5562520027160645, 504.88275146484375 ] ]
true
null
null
null
null
null
16.052385
10.407871
null
CO_8554504990830121200132940
8554504990830121200132940723745179442337330486455300238686795693754153637285069181481051839571356855746539557994457663328846614396911228001414338664740214
1997810438273168402209617033714565898281369184739187796807833943927241570496937097867455953814235665660695984739373150054833829901988436691253027187106459
[ [ 7.143413066864014, 0, 0 ], [ 0, 7.143413066864014, 0 ], [ 0, 0, 7.143413066864014 ] ]
[ [ 0.20863200724124908, 0.25813499093055725, 0.21657299995422363 ], [ 0.24711300432682037, 0.13642199337482452, 3.9831581115722656 ], [ 0.1361819952726364, 3.967139959335327, 0.22716499865055084 ], [ 0.13383999466896057, 3.9797539710998535, 3.9629440307617188 ], [ 3.98799204826355, 0.16690899431705475, 0.1718980073928833 ], [ 3.9564340114593506, 0.11555799841880798, 3.974025011062622 ], [ 3.986931085586548, 3.9909191131591797, 0.1552550047636032 ], [ 3.939405918121338, 3.9200479984283447, 4.003912925720215 ], [ 0.1157039999961853, 2.0432000160217285, 1.9996620416641235 ], [ 0.18025200068950653, 1.962311029434204, 5.813404083251953 ], [ 0.19774200022220612, 5.829518795013428, 2.016200065612793 ], [ 0.2522810101509094, 5.7433600425720215, 5.7806901931762695 ], [ 3.9603710174560547, 2.0015459060668945, 2.0523290634155273 ], [ 4.012815952301025, 2.0565719604492188, 5.850998878479004 ], [ 3.9804389476776123, 5.8818559646606445, 2.0157549381256104 ], [ 3.9674580097198486, 5.856130123138428, 5.819793224334717 ], [ 2.031688928604126, 0.09119699895381927, 1.9574739933013916 ], [ 2.012389898300171, 0.11884599924087524, 5.865109920501709 ], [ 1.9907970428466797, 3.9606130123138428, 2.028348922729492 ], [ 2.0528199672698975, 3.9359331130981445, 5.913440227508545 ], [ 5.748165130615234, 0.15205000340938568, 2.017904043197632 ], [ 5.738823890686035, 0.2693670094013214, 5.757427215576172 ], [ 5.851390838623047, 3.9635910987854004, 2.073575019836426 ], [ 5.80385684967041, 4.008174896240234, 5.760880947113037 ], [ 2.017534017562866, 2.0421040058135986, 0.07179299741983414 ], [ 2.0833659172058105, 2.094654083251953, 3.937911033630371 ], [ 2.0351719856262207, 5.763426780700684, 0.21351900696754456 ], [ 2.066437005996704, 5.867593765258789, 3.980449914932251 ], [ 5.798320770263672, 2.057810068130493, 0.22144000232219696 ], [ 5.906394958496094, 2.008373975753784, 3.9306480884552 ], [ 5.763669967651367, 5.736520767211914, 0.24441100656986237 ], [ 5.821378231048584, 5.849690914154053, 3.9348559379577637 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_3_mp-8642_elastic_B222_dist03_5_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4806671658047663422044132
4806671658047663422044132785428342150174107312239599071986219447046925353551597483614470281570161275090891851035287119416031638070519548000952987601072795
2025-04-16T17:50:49
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-380.60025
[ [ 0.40685737133026123, -1.3203332424163818, 0.014157259836792946 ], [ -0.22710934281349182, -3.3981122970581055, 1.9103293418884277 ], [ 0.2894893288612366, 0.5368594527244568, 0.04565716162323952 ], [ -0.08002003282308578, 1.2185786962509155, -0.32832711935043335 ], [ -1.428688645362854, 0.18293115496635437, 0.0733395591378212 ], [ -0.14608006179332733, -1.7769687175750732, -0.07420065999031067 ], [ -1.0102475881576538, -1.7377115488052368, 0.8960922956466675 ], [ 1.478723168373108, -0.667551577091217, 0.8314087390899658 ], [ -0.39456114172935486, -0.007418499793857336, 0.21813780069351196 ], [ -0.47129005193710327, 1.63160240650177, -1.2164639234542847 ], [ 0.0509985014796257, -0.189658522605896, -0.8636530637741089 ], [ -0.7089250087738037, 1.9046260118484497, 0.07683145999908447 ], [ 0.6252754330635071, 2.2018370628356934, -1.233076810836792 ], [ -0.39125776290893555, 0.5088162422180176, 0.1747494339942932 ], [ -0.14384496212005615, 0.41757282614707947, 0.3086608648300171 ], [ -0.8252082467079163, 0.15851673483848572, -0.7678188681602478 ], [ -0.44304177165031433, 0.6856222748756409, -0.3774234354496002 ], [ 0.19511519372463226, 0.08878138661384583, -1.301999807357788 ], [ -0.3908633887767792, 0.351084440946579, 0.42366477847099304 ], [ -1.3649650812149048, 0.6927109360694885, -1.7115122079849243 ], [ 2.2340011596679688, 0.2673485279083252, -0.9350746870040894 ], [ -0.6599754095077515, -1.7862613201141357, 0.9879241585731506 ], [ 0.9187561869621277, 1.0002983808517456, -0.9180936813354492 ], [ 0.9380496144294739, -0.2288457155227661, 0.3734356164932251 ], [ 0.11925545334815979, 0.16860230267047882, 0.4498947858810425 ], [ -0.028923029080033302, 1.1369813680648804, -0.2660973370075226 ], [ 2.610149383544922, -0.6192826628684998, 0.08120658993721008 ], [ -1.807177186012268, -0.7668869495391846, 0.17688420414924622 ], [ 0.47276246547698975, -2.1159286499023438, 0.9209843873977661 ], [ -0.8414968252182007, 1.4218674898147583, 0.3875593841075897 ], [ 0.14688633382320404, -0.3055769205093384, 1.234402060508728 ], [ 0.8772289752960205, 0.3459054231643677, 0.40828603506088257 ] ]
[ [ 31.17206382751465, 0.358161985874176, 3.9031078815460205 ], [ 0.358161985874176, 130.1214141845703, -77.8401870727539 ], [ 3.9031078815460205, -77.8401870727539, -14.374399185180664 ] ]
true
null
null
null
null
null
3.904882
1.560614
null
CO_7162236974225449710521200
7162236974225449710521200615387273770198148432124322484631558575406380291737884731051718040077596172703708769366813598980195955613787151632325981785689025
2307709637850198400480076200543844926714572967409848974467673456415349303247515905236313669524398183320630321845574956535963877431678135318065990711981794
[ [ 7.826389789581299, 0, 0 ], [ 0, 8.170990943908691, 0 ], [ 0, -2.248897075653076, 7.496322154998779 ] ]
[ [ 7.662694931030273, 3.657188892364502, 2.244641065597534 ], [ 0.14942599833011627, 2.6363770961761475, 5.996373176574707 ], [ 7.769982814788818, -1.1195900440216064, 4.091501235961914 ], [ 7.816712856292725, 0.11538500338792801, 0.5114719867706299 ], [ 4.095643997192383, 3.627800941467285, 2.3219940662384033 ], [ 3.781327962875366, 2.5716989040374756, 6.016570091247559 ], [ 3.974622964859009, -0.9489160180091858, 4.015460968017578 ], [ 3.8449630737304688, 0.09958100318908691, 0.30750900506973267 ], [ 0.045194000005722046, 0.20281200110912323, 6.9487528800964355 ], [ 0.08754699677228928, 1.1725560426712036, 3.1489899158477783 ], [ 7.742386817932129, 5.935638904571533, 1.2618520259857178 ], [ 0.10396599769592285, 4.7218828201293945, 5.015334129333496 ], [ 3.773190975189209, 0.033027999103069305, 6.829898834228516 ], [ 4.022140979766846, 1.3812390565872192, 3.403615951538086 ], [ 3.9421958923339844, 5.903497219085693, 1.3635510206222534 ], [ 3.982724905014038, 4.905520915985107, 5.1819000244140625 ], [ 1.9475979804992676, 4.106932163238525, 0.4893819987773895 ], [ 2.0367319583892822, 3.003185987472534, 4.135650157928467 ], [ 2.024570941925049, -0.5378850102424622, 2.149240016937256 ], [ 1.9669990539550781, -1.6987199783325195, 6.053590774536133 ], [ 5.664881229400635, 4.1165361404418945, 0.11521799862384796 ], [ 5.974040985107422, 3.1926300525665283, 4.177171230316162 ], [ 5.739840030670166, -0.4349159896373749, 2.1672470569610596 ], [ 5.824349880218506, -1.5645010471343994, 5.956904888153076 ], [ 2.0217909812927246, 1.8958029747009277, 1.511348009109497 ], [ 1.9239660501480103, 0.5440149903297424, 4.923329830169678 ], [ 1.6796129941940308, 5.317638874053955, 3.094491958618164 ], [ 2.099993944168091, 4.291366100311279, 7.157259941101074 ], [ 5.784858226776123, 1.9977619647979736, 1.2352919578552246 ], [ 6.073066234588623, 0.6970030069351196, 4.9793291091918945 ], [ 5.859344959259033, 5.4930338859558105, 3.2042009830474854 ], [ 5.805878162384033, 4.25027322769165, 6.93353796005249 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter1_3_mp-8642_elastic_B222_dist03_9_875_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4836992227288057565533310
483699222728805756553331040598588647114584279144070424061640192535462971352392643598717422390967547249920909788751506562483603103082955212873516410969437
2025-04-16T17:17:43
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-194.24234
[ [ -1.1530401706695557, -2.588359832763672, 1.951239824295044 ], [ 1.9886248111724854, 1.120034098625183, -0.4076865017414093 ], [ 4.433033466339111, -3.9308810234069824, -0.7835115790367126 ], [ -0.8320335149765015, -1.7075421810150146, 0.5705200433731079 ], [ 0.8511119484901428, 0.4598768651485443, -0.34868842363357544 ], [ -0.19377152621746063, -0.6507384181022644, -0.33776962757110596 ], [ -2.4339778423309326, -0.8208470344543457, 2.066303014755249 ], [ -0.3606019914150238, 3.056520700454712, 1.864871859550476 ], [ -2.1360208988189697, -1.4511756896972656, -1.5341854095458984 ], [ -1.6901893615722656, 3.239469051361084, -1.704422116279602 ], [ 0.4896499812602997, 0.40610289573669434, -0.3513365089893341 ], [ -1.3958404064178467, 4.286770343780518, 1.6325125694274902 ], [ 0.8864640593528748, 0.5252431631088257, -0.3437803089618683 ], [ -4.571439266204834, 1.056835651397705, -0.053402259945869446 ], [ 2.560940980911255, -1.743672490119934, -0.15062929689884186 ], [ 2.3565306663513184, 1.1574468612670898, -4.487114429473877 ], [ 1.2006913423538208, -2.415041208267212, 2.4172816276550293 ] ]
[ [ 74.13131713867188, -3.4640510082244873, 0.5131880044937134 ], [ -3.4640510082244873, 73.83859252929688, 0.48563000559806824 ], [ 0.5131880044937134, 0.48563000559806824, 102.06211853027344 ] ]
true
null
null
null
null
null
5.976412
3.097559
null
CO_1420203940360084248750267
1420203940360084248750267325812786856787590296047459313628230343903898263028111390479374517765658844050585138241796080345665506584268366517311794590378487
5800579410899271633478334218312524188849444733923025588314306717307215980291374719662007930781457637674939835516339445949572527905729858735772955009701326
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 0.248649001121521, 2.3123109340667725, 8.34032154083252 ], [ 0.4699389934539795, 4.410103797912598, 5.72180700302124 ], [ 3.0205090045928955, 2.174307107925415, 8.589554786682129 ], [ 4.572274208068848, 1.4762159585952759, 1.5794049501419067 ], [ 0.2924700081348419, 3.9843618869781494, 1.3161269426345825 ], [ -0.8588209748268127, 4.769566059112549, 3.3716540336608887 ], [ 4.528086185455322, 1.4436509609222412, 6.360054016113281 ], [ 3.157546043395996, 3.545166015625, 1.5724949836730957 ], [ 3.370405912399292, 2.242464065551758, 3.871330976486206 ], [ 2.1045310497283936, 4.540258884429932, 8.540121078491211 ], [ 0.5250920057296753, 2.533828020095825, 3.377450942993164 ], [ -0.9071580171585083, 4.306050777435303, 8.022475242614746 ], [ 1.921550989151001, 4.659914016723633, 3.6407270431518555 ], [ -1.6559679508209229, 3.6330440044403076, 5.707759857177734 ], [ 0.8939390182495117, 1.2212170362472534, 5.231296062469482 ], [ 1.827370047569275, 2.667994976043701, 6.729156970977783 ], [ 1.5095939636230469, 1.4406269788742065, 1.278270959854126 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_interstitials_HCP2_interTdB_3500_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4840550973253921427012056
4840550973253921427012056343126273279002829365430990665356549624821424976453565137324607580672268756943455498838679206124004526929890814566297599203589718
2025-04-16T16:03:51
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-182.072021
[ [ 0.4607713222503662, 1.370199203491211, 0.42164140939712524 ], [ -0.5487709641456604, -0.4621395170688629, 0.03166734054684639 ], [ 0.15604853630065918, -1.4242281913757324, 0.2523643970489502 ], [ -0.158558651804924, -0.6157709360122681, -0.7531834244728088 ], [ -0.5629242658615112, 0.2384091019630432, -1.0556460618972778 ], [ -0.38420623540878296, -0.7658630609512329, 0.4181056618690491 ], [ -0.2425745278596878, 0.3234690725803375, -1.3064640760421753 ], [ -0.2149685174226761, 0.7287240028381348, 0.19918307662010193 ], [ 1.4516868591308594, 0.34752804040908813, 1.049492359161377 ], [ 0.2886810004711151, 0.4329818785190582, 0.27712538838386536 ], [ 0.10988596826791763, -0.1856895238161087, -0.09936053305864334 ], [ 0.12348193675279617, 0.13592320680618286, 0.5689878463745117 ], [ -0.6081897616386414, 1.1447564363479614, 0.8987175226211548 ], [ -1.363349437713623, 0.6050272583961487, -0.1951231062412262 ], [ -0.013103989884257317, -0.4174020290374756, 0.7135900855064392 ], [ 1.5061619281768799, -1.4560459852218628, -1.421255111694336 ] ]
[ [ -32.103912353515625, -2.6694819927215576, 1.0605189800262451 ], [ -2.6694819927215576, -45.368934631347656, -1.722983956336975 ], [ 1.0605189800262451, -1.722983956336975, -37.045433044433594 ] ]
true
null
null
null
null
null
2.531513
1.167531
null
CO_5186248058158508624971811
5186248058158508624971811838946588034060474265947254242173581451146839190142041952572348011605009664739178689505442938686924920708500698286846214976348652
13184363389584724990073630627159194517429583944292028260265727400609653371061331431459661307049404856064970825459994214184724648294725135233543240699439740
[ [ 6.842144966125488, 0, 0 ], [ 2.2544119358062744, 5.07618522644043, 0 ], [ 0, 0, 8.942813873291016 ] ]
[ [ 1.6229159832000732, 1.6485719680786133, 2.818389892578125 ], [ 1.224256992340088, 0.6173340082168579, 0.2816520035266876 ], [ 6.7395148277282715, 3.547866106033325, 4.42966890335083 ], [ 5.5724029541015625, 1.4435210227966309, 8.37756633758545 ], [ 4.288346767425537, 0.471561998128891, 2.9033260345458984 ], [ 3.115154981613159, 1.1787090301513672, 7.123518943786621 ], [ 2.119900941848755, 4.767037868499756, 3.6243529319763184 ], [ 5.0360188484191895, 3.528578996658325, 6.955204963684082 ], [ 8.176227569580078, 4.059774875640869, 1.0865750312805176 ], [ 0.5288190245628357, 0.6125169992446899, 6.562888145446777 ], [ 5.778502941131592, 4.339311122894287, 0.35075798630714417 ], [ 2.382016897201538, 0.08967400342226028, 4.70807409286499 ], [ 3.4265120029449463, 1.980064034461975, 0.7540519833564758 ], [ 2.7615530490875244, 3.2162539958953857, 5.539022922515869 ], [ 6.0969390869140625, 2.219273090362549, 1.9543570280075073 ], [ 4.806820869445801, 1.8132489919662476, 5.130289077758789 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_elastic_B222_dist03_2_875_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4817936826811334917488509
4817936826811334917488509471084463091686355347557497623135529928311188450934342377623093391649726734465057068024813052119319665008114727784156663861996764
2025-04-16T18:03:12
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-249.236633
[ [ 15.34310531616211, 16.121469497680664, 15.973836898803711 ], [ 9.257221221923828, 23.126510620117188, 0.7757658362388611 ], [ 14.88715648651123, -2.903989315032959, 14.914689064025879 ], [ 10.199146270751953, -5.730195999145508, -2.261244773864746 ], [ -0.48906296491622925, 17.10151481628418, 12.451995849609375 ], [ -1.8869982957839966, 23.845064163208008, 0.11203037202358246 ], [ -2.665905475616455, -3.113166332244873, 11.124974250793457 ], [ -2.616542339324951, -2.3236446380615234, -2.4484128952026367 ], [ 11.696707725524902, 5.678194522857666, 4.408398628234863 ], [ 13.50391674041748, 3.1812903881073, -14.388633728027344 ], [ 8.785392761230469, -23.263715744018555, -0.13618464767932892 ], [ 14.864839553833008, -15.738363265991211, -13.668322563171387 ], [ -1.4445459842681885, 2.2360453605651855, 1.8380606174468994 ], [ -0.8164330124855042, 2.8374998569488525, -10.207144737243652 ], [ -1.2551831007003784, -24.768768310546875, -0.2612469792366028 ], [ -2.164184093475342, -16.59915542602539, -12.255855560302734 ], [ 2.263155221939087, 21.216676712036133, 3.8769586086273193 ], [ 1.0410082340240479, 15.985404014587402, 1.3787078857421875 ], [ 2.1335020065307617, -2.127593517303467, 0.6720093488693237 ], [ 1.7431344985961914, -3.8966848850250244, -9.790124893188477 ], [ -10.08112907409668, 19.345788955688477, 4.834973335266113 ], [ -14.677984237670898, 16.783920288085938, -4.889394283294678 ], [ -11.180072784423828, -3.622681140899658, 0.6618972420692444 ], [ -14.767964363098145, -7.142672061920166, -15.283242225646973 ], [ 0.8949551582336426, 4.077508926391602, 9.329488754272461 ], [ 2.44681453704834, 1.6096071004867554, -1.3860160112380981 ], [ -0.26839032769203186, -15.374070167541504, -2.4750046730041504 ], [ 2.5366158485412598, -21.33072853088379, -3.1476290225982666 ], [ -16.01959228515625, 6.091858386993408, 11.722448348999023 ], [ -9.194511413574219, 4.103909492492676, -0.028002429753541946 ], [ -11.553658485412598, -16.191757202148438, 3.9666643142700195 ], [ -10.514555931091309, -19.215457916259766, -5.416479110717773 ] ]
[ [ 503.76019287109375, 4.358709812164307, 3.2524731159210205 ], [ 4.358709812164307, 747.8936767578125, 71.02000427246094 ], [ 3.2524731159210205, 71.02000427246094, 503.37396240234375 ] ]
true
null
null
null
null
null
27.394819
17.050878
null
CO_5245677238616876009765297
5245677238616876009765297344775686111640923471172588802139673668097395882174829472150088618310773795893415316580402413226497890642740925151427556120528743
955202368831981922151818606772464123933983227710561752979165578188253350900919422763809467241131569197033679518041564816744234696596498996710643824512971
[ [ 7.143413066864014, 0, 0 ], [ 0, 7.143413066864014, 2.14302396774292 ], [ 0, 0, 7.143413066864014 ] ]
[ [ 0.1364320069551468, 0.2539060115814209, 0.18863199651241302 ], [ 0.12889699637889862, 0.2909669876098633, 4.028775215148926 ], [ 0.14526399970054626, 3.9610910415649414, 7.258289813995361 ], [ 0.10595700144767761, 3.986743927001953, 3.9563100337982178 ], [ 3.9375669956207275, 0.264955997467041, 0.13217300176620483 ], [ 3.9796290397644043, 0.33808600902557373, 3.9807820320129395 ], [ 3.958998918533325, 3.928117036819458, 7.219629764556885 ], [ 3.9894859790802, 3.9491748809814453, 3.9773590564727783 ], [ 0.10815700143575668, 1.9992660284042358, 2.006274938583374 ], [ 0.12631599605083466, 2.06302809715271, 5.850405216217041 ], [ 0.1437859982252121, 5.6931939125061035, 1.9678089618682861 ], [ 0.11640500277280807, 5.739534854888916, 5.7695112228393555 ], [ 3.9293739795684814, 2.067608118057251, 2.036863088607788 ], [ 3.9468491077423096, 2.0329229831695557, 5.880657196044922 ], [ 3.9525060653686523, 5.6806511878967285, 1.9796409606933594 ], [ 3.93977689743042, 5.746837139129639, 5.868192195892334 ], [ 2.0258209705352783, 0.3013460040092468, 2.0179860591888428 ], [ 2.029604911804199, 0.15602800250053406, 5.9798808097839355 ], [ 2.0096991062164307, 3.954279899597168, 2.0542030334472656 ], [ 2.029902935028076, 3.9562220573425293, 5.869223117828369 ], [ 5.882574081420898, 0.2768619954586029, 2.0190389156341553 ], [ 5.855730056762695, 0.21170899271965027, 5.939134120941162 ], [ 5.93222188949585, 3.9372169971466064, 2.0299010276794434 ], [ 5.836573123931885, 3.9847168922424316, 5.879580974578857 ], [ 2.0467119216918945, 2.038623094558716, 7.230043888092041 ], [ 1.983530044555664, 2.0272200107574463, 4.004280090332031 ], [ 2.056628942489624, 5.772397041320801, 7.187530040740967 ], [ 2.025325059890747, 5.702005863189697, 3.9479639530181885 ], [ 5.873182773590088, 2.0254321098327637, 7.320828914642334 ], [ 5.875948905944824, 2.0452210903167725, 3.9286930561065674 ], [ 5.796957015991211, 5.784025192260742, 7.217720031738281 ], [ 5.842436790466309, 5.696493148803711, 3.9673869609832764 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_3_mp-8642_elastic_B222_dist03_8_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4815046143608198078684798
4815046143608198078684798846852342128096100670057225319320431848798048695340431333068617005839229459757258558848117170763853740575852840870930696891666679
2025-04-16T18:07:55
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-189.544922
[ [ 0.03944205120205879, 6.097736835479736, -2.194814682006836 ], [ 2.5219075679779053, -7.257396697998047, -4.66567850112915 ], [ 2.487900495529175, 2.026275634765625, -5.3459343910217285 ], [ -5.381617069244385, -0.9282991290092468, -0.45286092162132263 ], [ 0.8669931292533875, -0.7073763608932495, -4.683665752410889 ], [ 5.396725177764893, -1.4270446300506592, 1.3804044723510742 ], [ -4.582864761352539, 0.0848594382405281, -1.4722899198532104 ], [ 0.2060966044664383, 3.176927328109741, 4.300286293029785 ], [ 0.9732679724693298, -2.263493776321411, 1.389054775238037 ], [ 4.147262096405029, 2.614842414855957, -0.4015229046344757 ], [ -3.4780921936035156, -1.0226796865463257, -0.14171580970287323 ], [ 2.478517532348633, -5.847708225250244, -0.24164068698883057 ], [ -3.6630825996398926, 1.2434149980545044, 5.357799053192139 ], [ -1.08916175365448, -1.083398461341858, 5.401869773864746 ], [ 1.4475888013839722, 2.479816436767578, 2.831841230392456 ], [ -1.4290204048156738, -0.7503657341003418, -1.2401982545852661 ], [ -0.9418764710426331, 3.563661575317383, 0.17919595539569855 ] ]
[ [ 85.16654968261719, 13.412083625793457, -1.0543739795684814 ], [ 13.41208267211914, 95.70511627197266, 6.034397125244141 ], [ -1.0543739795684814, 6.034397125244141, 123.41627502441406 ] ]
true
null
null
null
null
null
8.988792
5.154696
null
CO_1177305583765688648242635
11773055837656886482426359355012815804682283668911788623807865294102119441399289967749258640657689290471713215002103504176431702918623548538018799256990157
4110563528670728833513497167016730924421126178494364280030387476903310794349575536088326589949901749634778346145283104212319352481109080516072483117665323
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ -0.04110199958086014, 2.619873046875, 0.8473970293998718 ], [ -1.2482340335845947, 4.092744827270508, 2.931687116622925 ], [ 2.6690969467163086, 1.0761940479278564, 3.786803960800171 ], [ 4.216721057891846, 0.03236600011587143, 0.8886100053787231 ], [ 2.7070999145507812, 1.2258529663085938, 8.059617042541504 ], [ 1.0587550401687622, 0.26444000005722046, 0.7031720280647278 ], [ -0.32447001338005066, 1.3605259656906128, 7.880814075469971 ], [ 2.852703094482422, 2.5116240978240967, 0.8727980256080627 ], [ 1.0669560432434082, 1.289383053779602, 6.01308012008667 ], [ 2.676522970199585, 2.735305070877075, 5.662511825561523 ], [ 0.13866500556468964, 0.0035649999044835567, 4.5326972007751465 ], [ -1.7690949440002441, 4.113777160644531, 7.50177001953125 ], [ -0.2612670063972473, 1.214171051979065, 2.5915050506591797 ], [ 1.2349239587783813, 3.5244760513305664, 7.551827907562256 ], [ 1.3475769758224487, 3.1306490898132324, 2.9184930324554443 ], [ -0.45485201478004456, 2.9113640785217285, 5.227811813354492 ], [ 0.8099920153617859, 4.809457778930664, 5.716403961181641 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_interstitials_HCP2_interTd_3500_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4818695993033910445869283
4818695993033910445869283751002061943544795866402350367695372764836132483802805998048408126493070633639194501196361333074871657806013876744634974613690629
2025-04-16T16:07:38
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-194.157196
[ [ -0.7602614164352417, -0.2001473605632782, 0.6583808660507202 ], [ -0.5816689133644104, -1.3386982679367065, -1.0954817533493042 ], [ -0.21027514338493347, -1.5287163257598877, -1.3255406618118286 ], [ -1.5129131078720093, 0.9911845922470093, -2.863072395324707 ], [ 1.3340312242507935, 1.0787161588668823, 1.3540184497833252 ], [ -0.5742741227149963, 0.5468426942825317, 1.1149795055389404 ], [ 0.07471463829278946, 0.044166240841150284, 0.1993042230606079 ], [ 0.6353616118431091, 0.7666651010513306, -0.7690799832344055 ], [ -0.5808296203613281, 0.3126053214073181, -1.7878636121749878 ], [ 2.669064998626709, 1.7934329509735107, 0.5991529822349548 ], [ -0.18743844330310822, -0.26480138301849365, 0.6315979361534119 ], [ -0.6749391555786133, -1.4191598892211914, 1.934406042098999 ], [ 0.5454667806625366, 1.298747181892395, -0.3545447587966919 ], [ 0.2525675594806671, 1.1436041593551636, 0.5404734015464783 ], [ -0.5716310739517212, -0.005791880190372467, -0.2464325726032257 ], [ 0.14301912486553192, -3.218966484069824, 1.4097501039505005 ] ]
[ [ -2.8682849407196045, 7.615869045257568, 15.742247581481934 ], [ 7.615869045257568, 9.136238098144531, -10.950096130371094 ], [ 15.742247581481934, -10.950096130371094, 42.58693313598633 ] ]
true
null
null
null
null
null
3.517044
1.785092
null
CO_3077187309655399936161020
3077187309655399936161020038868551075440577869024781546995738194130901870567533719460628357480957011067979948583589862347641943375235631224757865388195069
967673062430784765642714978196956384997674630677699054395876684658554546183890472797954524695281060522539476236596947890726495978816817618485571849545373
[ [ 5.738677978515625, 0, 0 ], [ 2.6879029273986816, 4.860576152801514, 0 ], [ -2.2487549781799316, 1.2435640096664429, 8.565662384033203 ] ]
[ [ 2.528527021408081, 1.3943400382995605, 3.1968600749969482 ], [ 2.3305931091308594, 1.6846710443496704, 7.523316860198975 ], [ 6.743546962738037, 3.900791883468628, 3.3473939895629883 ], [ 0.8195350170135498, 4.003411769866943, 7.672195911407471 ], [ 5.263960838317871, 1.2951639890670776, 3.1163671016693115 ], [ -0.5538309812545776, 1.6119749546051025, 7.463442802429199 ], [ 3.885673999786377, 3.813694953918457, 3.2499630451202393 ], [ 3.5686020851135254, 3.9685559272766113, 7.517776012420654 ], [ 1.4537869691848755, 2.111085891723633, 1.1558020114898682 ], [ 0.7634680271148682, 2.227091073989868, 5.2865309715271 ], [ 5.702856063842773, 4.442887783050537, 0.9936839938163757 ], [ 5.2169880867004395, 4.787474155426025, 5.2774128913879395 ], [ 4.264345169067383, 1.9221550226211548, 1.0661849975585938 ], [ 3.7478930950164795, 2.2494430541992188, 5.299314022064209 ], [ 2.9516279697418213, 4.496421813964844, 1.04072105884552 ], [ 2.2830450534820557, 4.923948764801025, 5.31834077835083 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_elastic_B222_dist03_8_875_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4816535828124659405608810
4816535828124659405608810603351785950584735793714685608051866204224090257207440466178180135960248963583483376987312600412986522685848655524714332111175661
2025-04-16T21:52:07
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-195.376846
[ [ 0.5031097531318665, 1.308815598487854, -3.3986763954162598 ], [ 1.1590498685836792, 0.08567661046981812, 0.9036988615989685 ], [ -1.4086467027664185, 0.057507120072841644, 0.1781979650259018 ], [ -0.9684805870056152, 2.8292348384857178, -0.09107744693756104 ], [ -1.1279020309448242, -3.722062587738037, -0.38397204875946045 ], [ 1.92220139503479, -0.8595129251480103, 0.7817009687423706 ], [ -0.8723041415214539, 0.7716348171234131, 0.11567316204309464 ], [ 1.8502821922302246, -3.166841745376587, 1.541196584701538 ], [ 2.988629102706909, 3.2358598709106445, -0.25982794165611267 ], [ 0.781464695930481, 3.7511911392211914, 0.7301713228225708 ], [ 0.5050711631774902, -0.5479406118392944, -4.185759544372559 ], [ -1.0099252462387085, -1.2022836208343506, -2.2574236392974854 ], [ 1.7182403802871704, 1.2570695877075195, -0.3027037978172302 ], [ -2.6961021423339844, 0.8886485695838928, 1.285105586051941 ], [ -0.959456205368042, -0.7466705441474915, 3.1819560527801514 ], [ -1.8295732736587524, -1.8377243280410767, 0.8869273662567139 ], [ -0.5554524064064026, -2.1026196479797363, 1.2750566005706787 ] ]
[ [ 26.239694595336914, 13.410072326660156, -2.913132905960083 ], [ 13.410072326660156, 24.101701736450195, -4.609426021575928 ], [ -2.913132905960083, -4.609426021575928, 26.515914916992188 ] ]
true
null
null
null
null
null
4.412505
2.947854
null
CO_8618980180980948498259022
8618980180980948498259022191585446155003618814425134173758681314611448367843517117525388420835006161592109316906482295429194044262255568430925259419714684
3031045001939268851006614158279356146955560888096361205500344128932314767425743393215660230600882892657774375544535766426088631791143256657292552092809838
[ [ 5.802475929260254, 0, 0 ], [ -2.901237964630127, 5.025091171264648, 0 ], [ 0, 0, 9.392497062683105 ] ]
[ [ 2.7235140800476074, 0.6815329790115356, 7.564826965332031 ], [ 2.8853750228881836, 4.222211837768555, 3.404874086380005 ], [ 0.5310620069503784, 3.0297598838806152, 8.140580177307129 ], [ 0.10709699988365173, 4.619121074676514, 2.9409749507904053 ], [ 2.8457980155944824, 1.3751540184020996, 0.7942010164260864 ], [ 4.395492076873779, 1.9837130308151245, 3.6517229080200195 ], [ 5.015049934387207, 0.12084300071001053, 8.111753463745117 ], [ 0.9874150156974792, 2.4486730098724365, 3.0321269035339355 ], [ -1.4091299772262573, 2.882122039794922, 1.3862450122833252 ], [ -0.16018599271774292, 0.5927850008010864, 1.369608998298645 ], [ 0.12955999374389648, 1.4564510583877563, 6.3807220458984375 ], [ -1.1192619800567627, 4.1733927726745605, 5.4989471435546875 ], [ 1.285364031791687, 3.96453595161438, 5.559865951538086 ], [ 2.5594749450683594, 1.5146080255508423, 4.941534042358398 ], [ 3.31086802482605, 3.1067490577697754, 6.982353210449219 ], [ 1.7364699840545654, 3.543837070465088, 0.8463810086250305 ], [ -1.5200849771499634, 4.6533098220825195, 9.038310050964355 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_interstitials_HCP2_interOhB_3500_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4823039529639567212899093
4823039529639567212899093893780059128200434409495300895375578643713233679808680942478802551824854371494910783799922695285727431087577114847985307211408460
2025-04-16T16:09:11
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-380.667328
[ [ -1.1515272855758667, -0.07266301661729813, 0.70677649974823 ], [ -1.9268066883087158, 0.010054830461740494, 0.7679051756858826 ], [ 1.170185923576355, 0.18122021853923798, -0.5450568199157715 ], [ 0.4970868229866028, -0.7161192893981934, 0.7379553318023682 ], [ -1.4046955108642578, -0.4354226887226105, -0.3654545843601227 ], [ -2.0086729526519775, -0.0757405236363411, -1.0779380798339844 ], [ -0.46515265107154846, -0.330486923456192, -0.19877956807613373 ], [ -0.21657271683216095, -0.48015329241752625, -0.6169359087944031 ], [ 0.43437960743904114, 0.15897247195243835, 1.3327815532684326 ], [ 0.27932029962539673, 0.49990054965019226, 0.5046411156654358 ], [ 0.572315514087677, -0.19086073338985443, 0.24564367532730103 ], [ -0.714972972869873, -1.1407294273376465, -0.6707730889320374 ], [ -0.7849112153053284, 1.180094599723816, 2.3066465854644775 ], [ -2.7827231884002686, 0.05651396885514259, 0.21546991169452667 ], [ -1.7775554656982422, 0.6426819562911987, -0.759796679019928 ], [ 1.3440603017807007, -0.8163745403289795, -0.9384573698043823 ], [ 0.6160600781440735, -0.0015402799472212791, 0.45044803619384766 ], [ 3.045877695083618, -0.1341552734375, -1.6859135627746582 ], [ -0.45548635721206665, 0.20568379759788513, -1.17539381980896 ], [ -2.664532423019409, 1.8425366878509521, -1.1379785537719727 ], [ 0.3322555124759674, 1.0254096984863281, 0.7106210589408875 ], [ 0.10501281172037125, -0.5647361278533936, 0.4455617070198059 ], [ 0.11718648672103882, 0.9110620617866516, 1.4211076498031616 ], [ 2.3943376541137695, -0.8779401183128357, 0.8904470801353455 ], [ 1.0434108972549438, 0.15755586326122284, 0.026133110746741295 ], [ 0.575072169303894, -0.8583173751831055, -0.11611407995223999 ], [ 0.20726847648620605, -0.3261869251728058, -0.32599443197250366 ], [ 0.07900100946426392, 0.5470172166824341, 1.3320966958999634 ], [ 1.6941574811935425, -0.16450828313827515, -1.514357089996338 ], [ 3.0687403678894043, -1.7954596281051636, -1.1244481801986694 ], [ -1.4769721031188965, 1.00605046749115, -0.8660932183265686 ], [ 0.25471290946006775, 0.5564442276954651, 1.0255478620529175 ] ]
[ [ 129.072509765625, -72.476806640625, 8.444239616394043 ], [ -72.476806640625, -5.800221920013428, 6.141280174255371 ], [ 8.444238662719727, 6.141280174255371, 32.8994140625 ] ]
true
null
null
null
null
null
3.728971
1.668166
null
CO_3032649100746731622509945
303264910074673162250994590593475699525822383521655542325930612456446164710781847761915944025568566416654980052819749271271130672853367953859044119382694
10838890184155245336464943566730255699729281707561571778766972868745060742842287143676839630426472866808368552396645452989531644098649098535732807742709339
[ [ 8.170990943908691, 0, 0 ], [ -2.248897075653076, 7.496322154998779, 0 ], [ 0, 0, 7.826389789581299 ] ]
[ [ 1.8733340501785278, 1.0636390447616577, 1.6495109796524048 ], [ 1.8492100238800049, 1.2335890531539917, 5.783055782318115 ], [ 0.7567790150642395, 5.108601093292236, 1.9512490034103394 ], [ 0.657014012336731, 4.797379016876221, 5.782392978668213 ], [ 5.411819934844971, 3.1888229846954346, 2.023869037628174 ], [ 5.434873104095459, 3.2980918884277344, 6.010863780975342 ], [ 4.34315299987793, 7.114065170288086, 2.0128700733184814 ], [ 4.192451000213623, 6.864916801452637, 5.9161481857299805 ], [ 0.1714790016412735, 6.7405571937561035, 7.435593128204346 ], [ 0.12417200207710266, 6.738954067230225, 3.9429469108581543 ], [ 1.3236500024795532, 3.2307519912719727, 0.03881099820137024 ], [ 1.2152019739151, 3.1692941188812256, 3.8650190830230713 ], [ 5.869341850280762, 1.0768250226974487, 7.718348026275635 ], [ 6.117681980133057, 1.525102972984314, 3.9768049716949463 ], [ 4.9677557945251465, 5.153615951538086, 0.2015639990568161 ], [ 4.6937150955200195, 4.955041885375977, 3.9512898921966553 ], [ 3.6429479122161865, 2.3551371097564697, 7.780918121337891 ], [ 3.4550669193267822, 2.4364240169525146, 4.1278581619262695 ], [ 2.54783296585083, 6.062502861022949, 0.22804999351501465 ], [ 2.597923994064331, 6.049904823303223, 4.035040855407715 ], [ -1.0740289688110352, 3.8930540084838867, 0.03043700009584427 ], [ -1.0648059844970703, 4.247052192687988, 3.8240580558776855 ], [ 0.10119900107383728, 0.26103898882865906, 7.662041187286377 ], [ 0.10554999858140945, 0.4373219907283783, 3.802609920501709 ], [ 4.174193859100342, 0.567704975605011, 2.113900899887085 ], [ 4.223544120788574, 0.6461229920387268, 5.743896007537842 ], [ 3.0346789360046387, 4.085080146789551, 2.0152530670166016 ], [ 3.08223295211792, 4.347806930541992, 5.936129093170166 ], [ -0.4979439973831177, 2.182548999786377, 2.0029220581054688 ], [ -0.5640980005264282, 2.3145599365234375, 5.952633857727051 ], [ -1.4743150472640991, 5.971710205078125, 1.9124360084533691 ], [ -1.72576105594635, 5.825401782989502, 5.793717861175537 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter2_3_mp-8642_elastic_B222_dist03_7_875_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9475/MD_4820518588507787498309475.json
null
{"materials-project-id": "mp-8642", "temperature": 875, "hash": "4820518588507787498309475974572485981888251467462188826379741861055800348663208623625121292514595542784805618367869818107146036450004379793983452396383543", "id": "MD_4820518588507787498309475"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4808571194053345135838388
4808571194053345135838388005493637186748726299027351273285864895244241180748996338909667331548723822295973699996155849359070418674307471692236357648834139
2025-04-16T20:34:49
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-290.381592
[ [ 4.00116491317749, 0.8624182343482971, 2.279946804046631 ], [ 3.132614850997925, -0.18370850384235382, -9.754616737365723 ], [ -1.0354564189910889, 2.7476654052734375, 1.363646149635315 ], [ -2.535127878189087, 3.4601972103118896, -8.887327194213867 ], [ -1.6855717897415161, -3.283778667449951, 1.9388214349746704 ], [ -1.2019246816635132, -4.269789695739746, -7.915192604064941 ], [ -1.1809858083724976, 0.13634736835956573, 2.0940122604370117 ], [ 0.2976331114768982, -0.3340691328048706, -7.6795501708984375 ], [ 3.836151123046875, 2.0930798053741455, -0.4589092433452606 ], [ 0.9473791718482971, 1.6955959796905518, -23.944007873535156 ], [ 1.419492483139038, -4.844836711883545, -0.6393814086914062 ], [ 1.629144310951233, -4.337644577026367, -25.695167541503906 ], [ -0.734682559967041, 3.9418399333953857, -0.6167476773262024 ], [ -0.7313629984855652, 6.161776065826416, -24.11751365661621 ], [ -4.835760593414307, 0.28511878848075867, -0.5097564458847046 ], [ -3.7192986011505127, -0.4264083206653595, -24.207624435424805 ], [ 3.5121841430664062, -0.1353554129600525, 21.3571720123291 ], [ 3.7359187602996826, 0.5365126729011536, 0.27198341488838196 ], [ -0.1351732462644577, 3.938154697418213, 23.68506622314453 ], [ -1.8493480682373047, 2.870269536972046, 0.36352217197418213 ], [ -1.826400637626648, -3.5391557216644287, 22.36104393005371 ], [ -0.9989202618598938, -3.351924419403076, 0.06388425081968307 ], [ -0.16200515627861023, 1.1561051607131958, 24.741657257080078 ], [ -1.0332894325256348, 0.13975471258163452, -0.22770793735980988 ], [ 4.982017993927002, -2.5279147624969482, 8.725171089172363 ], [ 4.6115946769714355, -1.3781383037567139, -1.1931777000427246 ], [ -0.5540987849235535, -8.964324951171875, 9.585036277770996 ], [ 0.07767035067081451, -6.117974758148193, -0.8754900693893433 ], [ 2.1284337043762207, 6.707738876342773, 9.759498596191406 ], [ 1.2985811233520508, 5.508864879608154, -0.33406689763069153 ], [ -5.984561443328857, 0.9239800572395325, 9.133559226989746 ], [ -5.406083106994629, 0.5295159816741943, -0.6673564910888672 ] ]
[ [ 525.748046875, -1.410951018333435, 4.137465953826904 ], [ -1.410951018333435, 548.0969848632812, -1.7758439779281616 ], [ 4.137465953826904, -1.7758439779281616, 514.1961059570312 ] ]
true
null
null
null
null
null
26.109594
10.719112
null
CO_4797590144974449501974346
4797590144974449501974346094600517106703695499445302723093852859171822450564825672347540569375103336021886553500527157601638121026384859415931399929105554
11353672778626285459252586764562895553652273884205287034131371186403359072576533287881012468351144320125583288144020518665488497343074371769781322274201154
[ [ 2.5342841148376465, -4.3895111083984375, 0 ], [ 2.5342841148376465, 4.3895111083984375, 0 ], [ 0, 0, 16.31696891784668 ] ]
[ [ 0.0585470013320446, 0.015937000513076782, 4.511257171630859 ], [ 0.09892500191926956, 0.07294400036334991, 13.444398880004883 ], [ 1.6392439603805542, 2.0473830699920654, 4.568799018859863 ], [ 1.683372974395752, 2.0699169635772705, 13.471917152404785 ], [ 1.6476329565048218, -1.9542839527130127, 4.5013041496276855 ], [ 1.667889952659607, -1.9213030338287354, 13.431280136108398 ], [ 2.8538830280303955, 0.042704999446868896, 4.495186805725098 ], [ 2.8416099548339844, 0.08107999712228775, 13.475885391235352 ], [ 1.5328090190887451, -0.7756170034408569, 6.787296772003174 ], [ 1.471642017364502, -0.6251779794692993, 15.366386413574219 ], [ 2.845745086669922, 1.5591809749603271, 6.804543972015381 ], [ 2.9594380855560303, 1.627884030342102, 15.410978317260742 ], [ 2.8684120178222656, -3.0668890476226807, 6.784199237823486 ], [ 2.7986578941345215, -3.0520410537719727, 15.350897789001465 ], [ 4.142510890960693, -0.7756800055503845, 6.802864074707031 ], [ 4.099747180938721, -0.8480110168457031, 15.347310066223145 ], [ 0.0954739972949028, 0.016231000423431396, 0.5180699825286865 ], [ 0.07546599954366684, 0.021793000400066376, 8.994002342224121 ], [ 1.578279972076416, 2.0298190116882324, 0.45082199573516846 ], [ 1.6577130556106567, 2.0289649963378906, 8.989791870117188 ], [ 1.7097970247268677, -1.9907939434051514, 0.47841501235961914 ], [ 1.6316289901733398, -1.9756139516830444, 9.010433197021484 ], [ 2.850369930267334, 0.03349199891090393, 0.3843640089035034 ], [ 2.858302116394043, 0.01500099990516901, 9.062470436096191 ], [ 1.5148229598999023, 0.8513929843902588, 2.370871067047119 ], [ 1.5094679594039917, 0.829675018787384, 11.278618812561035 ], [ 2.8664400577545166, 3.2083680629730225, 2.3424150943756104 ], [ 2.8197689056396484, 3.1845579147338867, 11.247659683227539 ], [ 2.865264892578125, -1.5014220476150513, 2.3552939891815186 ], [ 2.8238770961761475, -1.529798984527588, 11.224037170410156 ], [ 4.110874176025391, 0.8721339702606201, 2.3498480319976807 ], [ 4.117854118347168, 0.8345900177955627, 11.255754470825195 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_1_mp-1186901_elastic_B222_dist03_11_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9539/MD_8072777543375650454349539.json
null
{"materials-project-id": "mp-1186901", "hash": "8072777543375650454349539023274221503174068012903507261477532455731713302719769878906366450635675685518876347596141677244640665411398937363872191258209873", "id": "MD_8072777543375650454349539"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4811070244583487939580877
4811070244583487939580877671983307024898857585134685551238050212044858822440097898888389597466101326644221080403897248762203248077933283680717858165414651
2025-04-16T16:52:26
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-340.477386
[ [ 10.3689603805542, 14.332715034484863, -0.2815183103084564 ], [ 12.092198371887207, 11.84094524383545, 0.21918922662734985 ], [ 9.477890014648438, -3.8012611865997314, 0.38962188363075256 ], [ 8.351889610290527, -1.17264986038208, 0.13556815683841705 ], [ -3.057650327682495, 7.62390661239624, 1.4054243564605713 ], [ -1.0507919788360596, 7.337653160095215, -1.0810414552688599 ], [ -1.9386537075042725, -2.226524591445923, 0.44880712032318115 ], [ -2.742003917694092, -2.6133453845977783, -0.3153056502342224 ], [ 6.549209117889404, 2.727895975112915, -1.1614806652069092 ], [ 6.975234508514404, 1.15647554397583, 0.43489351868629456 ], [ 12.137354850769043, -12.06667423248291, 0.3920593857765198 ], [ 10.436162948608398, -11.557141304016113, -0.1632506400346756 ], [ -1.9377362728118896, 2.3951196670532227, 0.12252301722764969 ], [ -2.3232321739196777, 2.5262646675109863, 0.06824281811714172 ], [ -3.4361727237701416, -6.039604187011719, -0.5142849683761597 ], [ -3.2660624980926514, -7.98418664932251, -1.0070595741271973 ], [ 4.967721462249756, 7.762890815734863, 0.43609875440597534 ], [ 2.0575101375579834, 6.906929969787598, 0.9342741966247559 ], [ 2.295992136001587, -1.6394599676132202, -0.3701963722705841 ], [ 2.9165773391723633, -2.0670931339263916, 0.6039648056030273 ], [ -12.870953559875488, 12.125555992126465, -0.5282688736915588 ], [ -10.48799991607666, 11.952287673950195, -0.23107056319713593 ], [ -8.656309127807617, -4.569494247436523, -0.7056620121002197 ], [ -7.551778793334961, -0.8614518046379089, -0.6970157027244568 ], [ 1.6839449405670166, 2.24766206741333, 0.1706298142671585 ], [ 1.7821470499038696, 2.338482141494751, 0.2791624367237091 ], [ 3.7641098499298096, -8.391162872314453, -1.3388248682022095 ], [ 1.1449143886566162, -7.419039726257324, -0.31582778692245483 ], [ -5.904001712799072, 0.9738267660140991, 1.0404715538024902 ], [ -7.78001070022583, 0.2529065012931824, 0.42748361825942993 ], [ -12.501934051513672, -10.79041576385498, 0.561444103717804 ], [ -11.496747016906738, -11.302167892456055, 0.6409874558448792 ] ]
[ [ 358.1429443359375, 5.811045169830322, -0.19734600186347961 ], [ 5.811045169830322, 357.0540466308594, 0.9718440175056458 ], [ -0.19734600186347961, 0.9718449711799622, 291.9295654296875 ] ]
true
null
null
null
null
null
17.692408
9.003906
null
CO_1248683353464863651528765
1248683353464863651528765602460106510526641584286060285505618643778339383548937953772338521756958029189352463373435713237748598125924158504571675354821301
7456225841178658629047847271113386680660408626509499449709534800170311279013662628280427907945911542676779644845467995978896475956839763423862986140023608
[ [ 7.143413066864014, 0, 0 ], [ 0, 7.143413066864014, 0 ], [ 0, 0, 7.8499040603637695 ] ]
[ [ 0.15258599817752838, 0.10955800116062164, 0.03928900137543678 ], [ 0.15133899450302124, 0.13194100558757782, 3.9803719520568848 ], [ 0.03676899895071983, 3.9940760135650635, 0.0376800000667572 ], [ 0.07344699651002884, 3.9679388999938965, 3.99019193649292 ], [ 3.990694046020508, 0.08701100200414658, 0.039820000529289246 ], [ 3.928325891494751, 0.11716800183057785, 4.018523216247559 ], [ 3.9010469913482666, 3.9671950340270996, 0.02230600081384182 ], [ 4.0023579597473145, 3.9771199226379395, 3.9911539554595947 ], [ 0.1385059952735901, 2.021470069885254, 2.002577066421509 ], [ 0.1006380021572113, 2.0291318893432617, 5.927443981170654 ], [ 0.13133899867534637, 5.841824054718018, 2.0081570148468018 ], [ 0.19534200429916382, 5.8466691970825195, 5.924953937530518 ], [ 3.934497117996216, 1.9980159997940063, 1.9905259609222412 ], [ 3.976423978805542, 2.0143630504608154, 5.916967868804932 ], [ 4.01739501953125, 5.876756191253662, 2.0405991077423096 ], [ 3.9880220890045166, 5.8809709548950195, 5.9793009757995605 ], [ 1.9623860120773315, 0.0667319968342781, 2.032007932662964 ], [ 2.0389299392700195, 0.12595100700855255, 5.913947105407715 ], [ 2.0333750247955322, 3.9289450645446777, 2.0250449180603027 ], [ 1.9909859895706177, 3.926522970199585, 5.882155895233154 ], [ 5.874520778656006, 0.1702280044555664, 2.013025999069214 ], [ 5.836025238037109, 0.12396100163459778, 5.9346160888671875 ], [ 5.926123142242432, 4.019600868225098, 2.0343360900878906 ], [ 5.884627819061279, 3.9490299224853516, 5.947038173675537 ], [ 2.074599027633667, 2.0089430809020996, 0.021532999351620674 ], [ 2.0609259605407715, 2.0336780548095703, 3.9244070053100586 ], [ 2.0051329135894775, 5.933525085449219, 0.08857700228691101 ], [ 2.0669310092926025, 5.86198616027832, 3.9927139282226562 ], [ 5.851178169250488, 2.047266960144043, 0.018355000764131546 ], [ 5.92532205581665, 2.06735897064209, 3.9417970180511475 ], [ 5.839547157287598, 5.824965000152588, 0.02829499915242195 ], [ 5.8200249671936035, 5.857407093048096, 3.9676270484924316 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_3_mp-8642_elastic_B222_dist03_3_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3793/MD_5276451162749980934843793.json
null
{"materials-project-id": "mp-8642", "hash": "527645116274998093484379331602771772682705720657877010416969739081511716744956853224459287036109842992058691262873869986191475547564569022809538295705386", "id": "MD_5276451162749980934843793"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4819030618193978567736716
4819030618193978567736716390208989778557688244119313670258993095344791496878291163085307195966077933441704788168032655923759208554798619290929597366680666
2025-04-17T17:45:49
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-85.328804
[ [ 1.3572324514389038, 1.3642204999923706, -0.31919845938682556 ], [ -2.752659797668457, -0.7718599438667297, 2.9378468990325928 ], [ 0.28305843472480774, 3.095773696899414, 0.0980139672756195 ], [ -2.1020002365112305, 2.6360929012298584, -1.693570852279663 ], [ -2.829425096511841, -2.120211124420166, 1.8619447946548462 ], [ 0.7064026594161987, -2.2551357746124268, -2.5303361415863037 ], [ 5.127695083618164, -0.6679862141609192, 0.4686616063117981 ], [ 0.2095712572336197, -1.2809123992919922, -0.8235571384429932 ] ]
[ [ -1.2447580099105835, 4.693326950073242, -3.0958058834075928 ], [ 4.693326950073242, -7.005064964294434, 5.299001216888428 ], [ -3.0958058834075928, 5.299001216888428, -0.08509799838066101 ] ]
true
null
null
null
null
null
5.192216
3.390096
null
CO_4717134056082386733996379
4717134056082386733996379071598178665940558429869881619424458913039674244384890217058126953172890685972684966263320472626092186435799337528406461686579004
9443541204661157970942678551265908291748268891938802328883363150599695791657355923271199877712682908418495358336459137699290767449230696840199301279304536
[ [ 5.154942035675049, 0, 0 ], [ 0, 6.701425075531006, 0 ], [ 0, 0, 5.154942035675049 ] ]
[ [ 0.3459419906139374, 1.2529590129852295, 1.1277110576629639 ], [ 0.5077440142631531, 0.5823060274124146, 3.6168980598449707 ], [ 1.6728099584579468, 2.785902976989746, 2.854414939880371 ], [ 3.551785945892334, 1.0381040573120117, 5.106021881103516 ], [ 0.31312501430511475, 5.477135181427002, 1.9286030530929565 ], [ 2.2236249446868896, 5.819115161895752, 0.701541006565094 ], [ 2.5742080211639404, 0.6026610136032104, 2.5141940116882324 ], [ 4.275586128234863, 3.0615859031677246, 2.770390033721924 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_2_3500_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4826532193369673531352387
4826532193369673531352387671802346714300634363918569887115499665854713524073284435885517380144494875197111244111962737885024640125241047102343675680570275
2025-04-16T17:55:33
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-187.790176
[ [ 2.2792019844055176, 1.6693685054779053, -1.986802339553833 ], [ -2.6439006328582764, 3.0059762001037598, -3.185492515563965 ], [ -4.4441399574279785, -3.954200267791748, 8.021787643432617 ], [ 1.6584173440933228, 1.119732141494751, -0.5904407501220703 ], [ 0.2835560739040375, 4.324187755584717, 1.5688247680664062 ], [ 2.2206814289093018, -4.761842250823975, 2.3641514778137207 ], [ 0.9872823357582092, -0.1463892161846161, 0.2812897861003876 ], [ -2.8932316303253174, -1.0092579126358032, -0.7250306606292725 ], [ 6.948464870452881, -5.735753536224365, 0.06813458353281021 ], [ 2.457247495651245, -0.4547262191772461, -3.384188175201416 ], [ -3.089203119277954, 3.2700557708740234, -2.959882974624634 ], [ 1.0545506477355957, 0.1523492932319641, -0.4271033704280853 ], [ -3.1437158584594727, 1.7307156324386597, 3.38470721244812 ], [ -1.1068449020385742, -0.22218483686447144, 1.0656428337097168 ], [ 0.5756359696388245, -0.1567765474319458, 1.5092952251434326 ], [ -1.1440528631210327, 1.1685551404953003, -5.0046305656433105 ] ]
[ [ 32.28163528442383, 2.402617931365967, -16.151832580566406 ], [ 2.402617931365967, 22.969585418701172, 0.8945500254631042 ], [ -16.151832580566406, 0.8945500254631042, 71.93508911132812 ] ]
true
null
null
null
null
null
9.986749
4.270146
null
CO_4629954132660902884570176
4629954132660902884570176799559465961722389293934329643861517147564855664065551915070593443932908461497791556608311062479719881134278467598456272937923984
10240456538144413912941475953642177755282175952747863294479455651187186545838543297944771806772757100865584311747426318186456528831975648926462955885562552
[ [ 5.738677978515625, 0, 0 ], [ 2.6879029273986816, 4.860576152801514, 0 ], [ 2.2487549781799316, -1.2435640096664429, 8.565662384033203 ] ]
[ [ 2.496134042739868, 1.180806040763855, 3.2948389053344727 ], [ 9.207226753234863, 1.7421629428863525, 7.586886882781982 ], [ 7.117378234863281, 4.092213153839111, 3.0311310291290283 ], [ 4.835580825805664, -0.46086201071739197, 7.462784767150879 ], [ 5.704850196838379, 1.16007399559021, 3.2038440704345703 ], [ 5.925245761871338, 2.3264830112457275, 7.471871852874756 ], [ 4.156859874725342, 3.5042049884796143, 3.1201019287109375 ], [ 7.727460861206055, -0.30834001302719116, 7.514606952667236 ], [ 7.9000468254089355, 3.3686249256134033, 1.0995639562606812 ], [ 4.193962097167969, 1.1261420249938965, 5.433338165283203 ], [ 4.118308067321777, 0.6299329996109009, 1.1717360019683838 ], [ 8.58565616607666, 3.378031015396118, 5.374556064605713 ], [ 5.3935699462890625, 2.7738490104675293, 0.810234010219574 ], [ 7.240209102630615, 1.0196490287780762, 5.438830852508545 ], [ 1.3155150413513184, 0.4493499994277954, 1.0222049951553345 ], [ 5.949114799499512, 3.4084970951080322, 5.488749027252197 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_elastic_B222_dist03_9_3500_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4824174522343909531517851
482417452234390953151785122989158259811810896816224643731670315156771846907564776316437505852251904804259970022939857704304729460699848925431147793109873
2025-04-16T16:08:10
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-181.573212
[ [ -1.0804522037506104, 1.0900453329086304, 0.38947194814682007 ], [ -2.5887699127197266, -2.390101194381714, -0.5227358937263489 ], [ -0.25521084666252136, -0.7967287302017212, -1.0199029445648193 ], [ 2.54044771194458, 2.087981700897217, 0.3469799757003784 ], [ 1.0593384504318237, -4.0223164558410645, 2.4651076793670654 ], [ -0.9878096580505371, 0.047299571335315704, 1.471682071685791 ], [ 0.1697949916124344, 0.7987673282623291, 0.7441537380218506 ], [ 1.9877153635025024, 1.3102575540542603, -2.434345006942749 ], [ -1.5155948400497437, -0.07351799309253693, 0.25694525241851807 ], [ -1.3305258750915527, -0.04412835091352463, -2.225558042526245 ], [ 4.864092826843262, -2.6215975284576416, -0.310752272605896 ], [ -2.9252803325653076, 1.937775731086731, 2.007153272628784 ], [ -5.008762836456299, 1.900508165359497, 0.3853171467781067 ], [ 2.2053067684173584, 2.4504764080047607, -0.7916565537452698 ], [ 0.9265272617340088, 0.10316646099090576, 0.07167793810367584 ], [ 1.9392591714859009, -1.7779185771942139, -0.833914577960968 ] ]
[ [ 5.593008995056152, -3.6997361183166504, 2.3280880451202393 ], [ -3.6997361183166504, -15.635939598083496, -9.466028213500977 ], [ 2.3280880451202393, -9.466028213500977, -6.292305946350098 ] ]
true
null
null
null
null
null
5.534324
2.940909
null
CO_2008776339850348299711840
2008776339850348299711840985557088731313039392193645360854305696027607173449787042321720075347516591866194472913109289589740220623924272162276036711577290
5631661001515526523174556228135196433918390465600978918085556854245861489618797704339208644065146901955495315505731315703704359687329438427723775678075762
[ [ 2.5307559967041016, -6.261995792388916, 0 ], [ 2.5307559967041016, 6.261995792388916, 0 ], [ 0, 0, 8.994272232055664 ] ]
[ [ 1.5196690559387207, -1.0048810243606567, 3.4786291122436523 ], [ 1.5448130369186401, -0.5959950089454651, 8.005946159362793 ], [ 3.2226669788360596, 2.1592459678649902, 3.215683937072754 ], [ 2.436898946762085, 1.6646950244903564, 8.087109565734863 ], [ 3.004162073135376, -2.8841450214385986, 3.0464329719543457 ], [ 2.808983087539673, -3.404218912124634, 7.79327917098999 ], [ 4.228733062744141, -0.5122500061988831, 3.2600910663604736 ], [ 4.142169952392578, -0.8332139849662781, 8.198622703552246 ], [ 1.6674790382385254, 0.8789129853248596, 1.5454280376434326 ], [ 1.4510029554367065, 0.8793929815292358, 5.983151912689209 ], [ 2.3358030319213867, 3.655740976333618, 1.1764130592346191 ], [ 3.4171950817108154, 2.885817050933838, 5.428075790405273 ], [ 2.795032024383545, -1.685351014137268, 0.9746720194816589 ], [ 2.716499090194702, -1.9577850103378296, 5.8297929763793945 ], [ 4.25476598739624, 1.0667070150375366, 0.9566699862480164 ], [ 3.9681899547576904, 0.598537027835846, 5.776927947998047 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_0_mp-8_elastic_B222_dist03_2_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4824015965931181679743050
4824015965931181679743050051852313070826964427442826616846272832761534661786650010904173004981829004952668434030168504067562058633919931924046379994328799
2025-04-16T15:40:54
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-355.804718
[ [ 0.9265691041946411, 0.8390113711357117, -1.4467593431472778 ], [ -2.4910247325897217, 1.148459792137146, 0.38060829043388367 ], [ 1.625292181968689, -0.2490575909614563, -3.8380703926086426 ], [ 0.1305391788482666, 0.6740840077400208, -0.031059620901942253 ], [ -0.45575737953186035, -0.8255230188369751, -1.4616072177886963 ], [ -1.0951091051101685, 2.077544689178467, 1.741269826889038 ], [ -0.8000984787940979, -1.1112126111984253, -1.7761051654815674 ], [ 1.581538438796997, -0.36916375160217285, 2.295994997024536 ], [ 0.5345513820648193, -0.679282546043396, -0.8964694738388062 ], [ 2.3885817527770996, 0.6545042991638184, -3.210914373397827 ], [ 1.763625144958496, -0.2731245756149292, -2.2917544841766357 ], [ 0.3684437870979309, -2.287527561187744, -1.0365488529205322 ], [ -0.8619955778121948, -0.9689749479293823, 0.5232158899307251 ], [ 1.2601069211959839, 2.0240421295166016, -0.22494730353355408 ], [ -1.2323763370513916, -0.5763114094734192, 1.6129822731018066 ], [ -3.1741771697998047, 0.3365965783596039, 0.6591020226478577 ], [ -2.643528699874878, -1.817728042602539, 2.363516092300415 ], [ -0.8505741357803345, 1.2867993116378784, 0.9634989500045776 ], [ -1.143369197845459, -0.57781583070755, 0.2212136834859848 ], [ -1.476680040359497, -1.0938146114349365, 0.47083720564842224 ], [ 0.5180243253707886, 0.778410792350769, 0.37124261260032654 ], [ 0.6486290693283081, 0.7671341896057129, 0.4026723802089691 ], [ 0.8241549134254456, -0.34201595187187195, 0.10150764137506485 ], [ -0.782349169254303, 2.2765414714813232, -3.8886940479278564 ], [ 2.9623608589172363, 1.795411229133606, -0.8361354470252991 ], [ 0.8590272665023804, -0.8913415670394897, 0.08462058752775192 ], [ -0.3080318570137024, 0.20158804953098297, -0.20161579549312592 ], [ -2.6821868419647217, -1.9562196731567383, 3.3352761268615723 ], [ 0.5841466784477234, -1.2162747383117676, 0.4427837133407593 ], [ 0.5611981153488159, 0.3410576283931732, -0.7002590894699097 ], [ 1.5279817581176758, -1.1174603700637817, 3.74539852142334 ], [ 0.9331215023994446, 1.1516023874282837, 2.1253719329833984 ] ]
[ [ -64.84295654296875, -5.1643781661987305, 1.2011669874191284 ], [ -5.164377212524414, -83.4675064086914, 7.065471172332764 ], [ 1.2011669874191284, 7.065471172332764, -61.91181564331055 ] ]
true
null
null
null
null
null
4.705846
2.338318
null
CO_3384923371333031287237130
3384923371333031287237130354797763229035373389718388612580720330297790509570877087491492549903731400942745285588236499498476160021751105264255634372834580
10423164235160429566717184868458537633229726270553271120286825302473777382173885308520173890356517644307933853062090483930306677632144342441302868067910445
[ [ 10.174306869506836, 0, 0 ], [ 0, 7.826389789581299, 0 ], [ 0, 0, 7.826389789581299 ] ]
[ [ 4.422715187072754, 2.2760119438171387, 5.761014938354492 ], [ 0.8613569736480713, 3.573364019393921, 0.061542998999357224 ], [ 8.529090881347656, 1.6555310487747192, 2.647041082382202 ], [ 8.78052806854248, 5.136834144592285, 3.3757638931274414 ], [ 5.848866939544678, 2.0160040855407715, 7.785891056060791 ], [ 2.779007911682129, 3.98688006401062, 2.154675006866455 ], [ 3.5517020225524902, 6.765871047973633, 2.373194932937622 ], [ 7.5828680992126465, 5.890422821044922, 0.9034010171890259 ], [ 1.5143569707870483, 5.147432804107666, 5.320143222808838 ], [ 2.9557690620422363, 2.6413729190826416, 0.07132600247859955 ], [ 6.482582092285156, 5.399662017822266, 6.699009895324707 ], [ 6.890000820159912, 3.703171968460083, 5.0455851554870605 ], [ 1.706421971321106, 0.8477979898452759, 1.4534549713134766 ], [ 0.12658800184726715, 3.162935972213745, 3.176558017730713 ], [ 4.739957809448242, 5.428615093231201, 0.6380169987678528 ], [ 6.64880895614624, 0.924576997756958, 3.6505229473114014 ], [ 7.480518817901611, 0.6161019802093506, 5.883152961730957 ], [ 5.022087097167969, 7.268642902374268, 6.582523822784424 ], [ 10.07079029083252, 6.399250030517578, 6.810070037841797 ], [ 6.599472999572754, 6.235400199890137, 3.75850510597229 ], [ 7.983038902282715, 3.0990400314331055, 0.14851999282836914 ], [ 6.389893054962158, 3.513956069946289, 2.2679309844970703 ], [ 0.279213011264801, 7.489509105682373, 4.050181865692139 ], [ 2.0762081146240234, 1.7227100133895874, 4.174092769622803 ], [ 9.425740242004395, 1.681138038635254, 5.371809005737305 ], [ 2.317476987838745, 6.478679180145264, 7.570889949798584 ], [ 4.053713798522949, 4.842394828796387, 4.963449954986572 ], [ 1.9924110174179077, 0.956712007522583, 6.321479797363281 ], [ 3.6712141036987305, 7.7061920166015625, 4.582516193389893 ], [ 0.4254249930381775, 5.997971057891846, 1.823693037033081 ], [ 4.265046119689941, 1.9663079977035522, 1.9802160263061523 ], [ 9.489638328552246, 0.6917440295219421, 7.816064834594727 ] ]
[ true, true, true ]
Re32
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
32
1
0
[ 0, 0, 0 ]
[ "Re_iter2_3_mp-8642_elastic_B222_dist03_0_3500_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0672/MD_2333412701806194962250672.json
null
{"materials-project-id": "mp-8642", "temperature": 3500, "hash": "2333412701806194962250672412351887755010813328886382891008025698246224040567077662483682371323617452689980898265035030575180496515195647187485047238158109", "id": "MD_2333412701806194962250672"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4827816076641364249285200
4827816076641364249285200348769521197836564760930706108145263983578516919583610137003673989733046568883425391406133625050076601219372951258218283654434947
2025-04-16T16:01:25
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-85.223488
[ [ 3.2818052768707275, 0.8502978086471558, 1.8671486377716064 ], [ -2.996230363845825, 1.0199530124664307, 0.8323678970336914 ], [ 5.929420471191406, -9.942832946777344, 0.3646758198738098 ], [ -3.464820146560669, 4.354852676391602, -3.746511697769165 ], [ 0.43232467770576477, -0.7758716940879822, 5.109888076782227 ], [ -2.8189454078674316, -2.3305068016052246, -3.6892521381378174 ], [ 0.35010796785354614, 1.841020107269287, -3.5188755989074707 ], [ -0.7137132287025452, 4.983151435852051, 2.7804815769195557 ] ]
[ [ 106.15337371826172, -5.028345108032227, 1.4800399541854858 ], [ -5.028345108032227, 88.36143493652344, -2.2561020851135254 ], [ 1.4800399541854858, -2.2561020851135254, 87.15170288085938 ] ]
true
null
null
null
null
null
11.582355
5.69415
null
CO_1598651295782524230287776
1598651295782524230287776046111442104803133712817276953361192694119580739917277186722869076345442305158944987834881275204253453363505073714177945223759730
7716407801009727339394852394037860337927230019546211957528575262385207629260316818422858849094848578327352999937803168427510299976284057852880618005988021
[ [ 3.608458995819092, 0, 0 ], [ 0, 5.154942035675049, 0 ], [ 0, 0, 5.154942035675049 ] ]
[ [ 1.6188640594482422, 2.77108097076416, 2.551630973815918 ], [ 1.8079110383987427, 4.948619842529297, 5.042695045471191 ], [ 1.4975730180740356, 0.39784300327301025, 2.5129339694976807 ], [ 1.7967859506607056, 2.32242488861084, 0.13630299270153046 ], [ 3.3840200901031494, 1.2300100326538086, 3.716733932495117 ], [ 3.5338358879089355, 1.390589952468872, 1.2693079710006714 ], [ 3.432650089263916, 3.9269790649414062, 1.4771419763565063 ], [ 3.5481278896331787, 3.6322169303894043, 3.9130289554595947 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_1_3500_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4861500163131547045051663
4861500163131547045051663668950860638536423495938782000670614113961636685495288438513300393876135533461289442556453564187208823185707713382714998051321080
2025-04-16T20:12:06
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-197.543747
[ [ -1.5538301467895508, -0.6296774744987488, -1.2433735132217407 ], [ 0.5767407417297363, 1.469318151473999, 1.283418893814087 ], [ 1.1026133298873901, -1.559104561805725, -1.8104268312454224 ], [ 0.5076568126678467, -0.3383216857910156, 1.0769314765930176 ], [ -2.1559529304504395, 0.39784571528434753, 0.2299497127532959 ], [ -0.9030185341835022, -0.732036828994751, 0.6901496052742004 ], [ 0.5296688675880432, 1.5906527042388916, -0.9856909513473511 ], [ -0.12305998802185059, 2.256882905960083, -1.4127519130706787 ], [ -0.7171758413314819, 0.38843151926994324, 1.4623209238052368 ], [ -0.15608938038349152, 1.317108154296875, -0.740373432636261 ], [ 2.5834097862243652, -0.16779527068138123, -1.169939637184143 ], [ -1.0094870328903198, -0.38167813420295715, -0.2815587818622589 ], [ 0.3138381242752075, -0.1438170075416565, 1.1956539154052734 ], [ 1.2311246395111084, -1.1286300420761108, 0.9761205315589905 ], [ -0.5570597052574158, 0.037798911333084106, -0.20443156361579895 ], [ -0.3259255588054657, -1.249796748161316, -2.28183913230896 ], [ 0.6567913293838501, -1.1273123025894165, 3.2155768871307373 ] ]
[ [ 57.27055358886719, -1.6646219491958618, 0.7166460156440735 ], [ -1.6646219491958618, 65.27066802978516, 0.721036970615387 ], [ 0.7166460156440735, 0.721036970615387, 90.79883575439453 ] ]
true
null
null
null
null
null
3.470179
1.95134
null
CO_1864449603193111226952982
1864449603193111226952982849670964663275892669428665738935238476348232149154602216767056044746528347550322075360111118300223055743576991879775220769210841
9350284750394559418315123893079854628661462322035520063441091787903928235441775780890716419626513139568449176569057359988564830976147001880011643181548781
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 3.006995916366577, 0.07461699843406677, 8.97761058807373 ], [ 2.2733840942382812, 0.6417149901390076, 3.437917947769165 ], [ -0.02617499977350235, 0.3395659923553467, 0.19987499713897705 ], [ 0.0836540013551712, 1.8343230485916138, 2.058227062225342 ], [ 1.5844980478286743, 2.5598809719085693, 8.463068008422852 ], [ 1.4327280521392822, 4.309027194976807, 2.1010119915008545 ], [ -1.2093219757080078, 2.4952199459075928, 8.661022186279297 ], [ -1.3849120140075684, 3.869847059249878, 1.9743930101394653 ], [ -0.5288519859313965, 4.159904956817627, 5.246016979217529 ], [ 2.928529977798462, 1.8618329763412476, 6.416488170623779 ], [ 5.170795917510986, 0.18966999650001526, 4.467621803283691 ], [ 0.10681500285863876, 2.0411810874938965, 6.439321994781494 ], [ 1.2884860038757324, 2.7255361080169678, 4.1973772048950195 ], [ 1.4343810081481934, 4.513545036315918, 6.698309898376465 ], [ 4.026212215423584, 2.3814570903778076, 4.04478120803833 ], [ -1.543686032295227, 4.779829025268555, 7.252273082733154 ], [ 2.669804096221924, 2.027230978012085, 1.4846839904785156 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_interstitials_HCP2_interOhB_875_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4865405289039998433354106
486540528903999843335410613334728420399790305429978148401462544299988835367212174897801912942911311237551975534696975936827437246401184785271961802410167
2025-04-16T20:29:58
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-169.876068
[ [ 1.4148223400115967, 0.909987211227417, 3.0211408138275146 ], [ -1.036960482597351, 1.346176028251648, -0.32021236419677734 ], [ -0.551658570766449, -1.1121000051498413, 3.514594078063965 ], [ 0.2823859751224518, -0.449362576007843, -4.9077959060668945 ], [ 0.4076845347881317, 4.3837456703186035, 1.4314368963241577 ], [ 0.0707562193274498, 2.772904396057129, 0.08239255100488663 ], [ -1.6454461812973022, 0.34878140687942505, 3.328784465789795 ], [ 0.5027740597724915, -0.1413455307483673, -2.4145312309265137 ], [ -0.38464292883872986, -1.1633896827697754, 1.755510687828064 ], [ 2.6345787048339844, -1.123170256614685, -2.4091720581054688 ], [ 0.1814601570367813, -2.9401695728302, -1.0976425409317017 ], [ -2.0923960208892822, -4.3838653564453125, -2.6562747955322266 ], [ -0.5271915197372437, 0.9566213488578796, 3.4980688095092773 ], [ 1.58724844455719, 2.793091058731079, -2.8796350955963135 ], [ 0.6211186647415161, -0.9986728429794312, 1.1331360340118408 ], [ -1.4644771814346313, -1.1992508172988892, -1.0795714855194092 ] ]
[ [ 226.22467041015625, -0.29289400577545166, -0.5673040151596069 ], [ -0.29289400577545166, 207.29002380371094, 0.8414170145988464 ], [ -0.5673040151596069, 0.8414170145988464, 218.4231414794922 ] ]
true
null
null
null
null
null
5.536442
3.363123
null
CO_6062984673669020448203431
6062984673669020448203431877259368779094105529011936911855527534132818382415184875972074277951880323356776051127869762496208522585436422958281146454571443
1752732596930274106609995997359740138416405641821273042153353959252014656877632842687087441348740205053021522294934315777167381426237151684175619815788555
[ [ 2.5307559967041016, -4.383397102355957, 0 ], [ 2.5307559967041016, 4.383397102355957, 0 ], [ 0, 0, 8.18478775024414 ] ]
[ [ 1.6190160512924194, -0.7759010195732117, 3.4541730880737305 ], [ 1.6311700344085693, -0.7380930185317993, 7.622951030731201 ], [ 2.852715015411377, 1.5070730447769165, 3.4505860805511475 ], [ 2.8305959701538086, 1.5478930473327637, 7.744105815887451 ], [ 2.846967935562134, -3.0818281173706055, 3.505397081375122 ], [ 2.8319499492645264, -2.99822998046875, 7.593608856201172 ], [ 4.09540319442749, -0.7746949791908264, 3.4548959732055664 ], [ 4.0885701179504395, -0.6930980086326599, 7.6614861488342285 ], [ 1.6018669605255127, 0.8094300031661987, 1.4415010213851929 ], [ 1.5764809846878052, 0.8606280088424683, 5.6317620277404785 ], [ 2.8570520877838135, 3.087843894958496, 1.505722999572754 ], [ 2.8808999061584473, 3.1495559215545654, 5.63149881362915 ], [ 2.8648390769958496, -1.471750020980835, 1.3839119672775269 ], [ 2.817111015319824, -1.4747060537338257, 5.619916915893555 ], [ 4.0838541984558105, 0.8164830207824707, 1.470782995223999 ], [ 4.049990177154541, 0.8269150257110596, 5.587107181549072 ] ]
[ true, true, true ]
Re16
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T3500_0_mp-8_elastic_B222_dist03_5_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4862738493843607862996658
4862738493843607862996658972952058323510577286429343604003469710052179318705594462632289306394962457140671232827301078604605664605850835728895279312239704
2025-04-16T16:07:44
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-186.557312
[ [ -3.368598222732544, 3.574399948120117, -5.5640549659729 ], [ 0.6545204520225525, 2.3158559799194336, 6.50405216217041 ], [ 3.2880759239196777, -4.450265407562256, 0.3265272080898285 ], [ 5.332111835479736, 5.925500869750977, -8.658758163452148 ], [ 3.431596040725708, -6.037134647369385, 0.4386388659477234 ], [ -0.9256853461265564, 0.21414372324943542, -2.317068576812744 ], [ 5.838825225830078, 0.025779500603675842, -2.2887625694274902 ], [ 2.2408602237701416, 0.9397957921028137, -3.1516613960266113 ], [ -1.5115493535995483, 0.5725952982902527, -3.5181939601898193 ], [ -5.386919975280762, -0.21318991482257843, 5.874375820159912 ], [ 0.8559814095497131, 1.121090054512024, 2.128915548324585 ], [ -2.6384682655334473, -5.2770867347717285, -1.1874127388000488 ], [ 2.1820194721221924, 1.9263756275177002, 3.477618455886841 ], [ -5.1160078048706055, 0.16383661329746246, -0.5198230147361755 ], [ -0.03251681849360466, -0.9524224996566772, -1.0814135074615479 ], [ -0.6031700372695923, -3.4344472885131836, 4.5709123611450195 ], [ -4.241060733795166, 3.5848958492279053, 4.965770244598389 ] ]
[ [ 92.08513641357422, -4.652307033538818, 16.576866149902344 ], [ -4.652307033538818, 100.84391021728516, -8.800606727600098 ], [ 16.576866149902344, -8.800606727600098, 140.7506866455078 ] ]
true
null
null
null
null
null
11.769328
5.654089
null
CO_9183649957074376383361691
9183649957074376383361691923600471954620911423007090342589520502577376182916587601503902858483334218504979534448852442022924161009933784678597009672256918
3868939806010979259943211269459869712569996978559753386792111027885611014538115236590788694914030001132772572918118697849872113962388100659928786772965637
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 0.9831050038337708, 1.3007080554962158, 8.029080390930176 ], [ 3.0061450004577637, 0.2336219996213913, 2.4915781021118164 ], [ -0.1577260047197342, 1.068403959274292, 2.7800190448760986 ], [ 3.6347360610961914, 0.20885500311851501, 5.080301761627197 ], [ 0.10891199856996536, 3.365164041519165, 8.97142505645752 ], [ 1.5372389554977417, 2.8779280185699463, 2.1701340675354004 ], [ 3.577604055404663, 2.3252511024475098, 6.8818678855896 ], [ 4.376547813415527, 0.5873559713363647, 0.5110790133476257 ], [ 1.2311509847640991, 0.6516180038452148, 4.936707019805908 ], [ 2.984952926635742, 0.0895640030503273, 7.167905807495117 ], [ 2.7287509441375732, 2.65244197845459, 4.278842926025391 ], [ 1.074252963066101, 2.8862578868865967, 6.306228160858154 ], [ 2.699625015258789, 4.539022922515869, 6.572807788848877 ], [ 3.197756052017212, 3.207521915435791, 8.985221862792969 ], [ -1.5259610414505005, 2.9975500106811523, 2.170377016067505 ], [ -0.17262400686740875, 3.1831140518188477, 4.08833122253418 ], [ 1.7588679790496826, 0.3896369934082031, 0.6980869770050049 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter1_0_mp-8_interstitials_HCP2_crowdion_3500_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
null
{"materials-project-id": "mp-8", "temperature": 3500, "hash": "3894327761601644436733559808646675100022897745511395985665381043435300799855739687517119493525052493566939130455301013067924468457095896945481109033016680", "id": "MD_3894327761601644436733559"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4862129722925445052358721
4862129722925445052358721335943584470459336741218041379543130085136620490671476201528079527197641590562702465590351691899150732083616551371869278433374109
2025-04-16T18:44:52
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-183.716644
[ [ 3.5062317848205566, 6.222783088684082, 6.896201133728027 ], [ -12.420262336730957, -0.8288231492042542, -0.026380440220236778 ], [ -0.9153162240982056, 0.2446996420621872, 0.699000358581543 ], [ -1.847658634185791, 5.22646951675415, -0.13541555404663086 ], [ 0.24970212578773499, -0.06552398949861526, 0.8852294683456421 ], [ -0.811877965927124, -1.4797154664993286, 0.06634403020143509 ], [ -6.447563171386719, -10.034266471862793, 14.831544876098633 ], [ 0.35267964005470276, 0.0979866087436676, -0.10394524037837982 ], [ 3.5657169818878174, 6.275792598724365, -6.7454938888549805 ], [ -0.25910893082618713, 0.7885332107543945, -0.08133719116449356 ], [ -1.0197088718414307, 0.4239439070224762, -0.8088200688362122 ], [ -0.3826688528060913, -0.2760125398635864, -0.036063168197870255 ], [ 0.3022914528846741, -0.16938632726669312, -0.7938339114189148 ], [ 0.9436118602752686, -0.891427755355835, 0.01761893928050995 ], [ -6.712764263153076, -10.203705787658691, -15.126517295837402 ], [ 10.81047248840332, 2.4919896125793457, 13.4542875289917 ], [ 11.086329460144043, 2.176450252532959, -12.992236137390137 ] ]
[ [ 55.656715393066406, 24.127262115478516, 0.25473201274871826 ], [ 24.127262115478516, 68.96211242675781, 0.8445360064506531 ], [ 0.25473201274871826, 0.8445360064506531, 138.74964904785156 ] ]
true
null
null
null
null
null
19.441922
7.055322
null
CO_7592614499250812927757839
7592614499250812927757839883202620769529083788900254423593583367096652141210079132523092015236175970312507415721074855416189766199005835209703288441911576
8770768734331328080600573148727123539363032922656651737523248478363155424356378020679749990529721344209654505986542534399806581184619277023840221334821501
[ [ 5.559999942779541, 0, 0 ], [ -2.7799999713897705, 4.815101146697998, 0 ], [ 0, 0, 9 ] ]
[ [ 0.013271000236272812, 1.6333969831466675, 2.271181106567383 ], [ -0.06797400116920471, 4.804074764251709, 0.0006680000224150717 ], [ 2.765688896179199, 1.6188009977340698, 2.259995937347412 ], [ -1.4002230167388916, 2.4416921138763428, 0.004515000153332949 ], [ -1.3865079879760742, 4.008152961730957, 2.251610040664673 ], [ 1.3939759731292725, 2.4067649841308594, 8.99671745300293 ], [ 1.3672239780426025, 3.9736239910125732, 2.3199620246887207 ], [ 2.770148992538452, 4.809542179107666, 4.504591941833496 ], [ 0.005036999937146902, 1.6250419616699219, 6.724015235900879 ], [ -0.008100000210106373, 4.7972540855407715, 4.5016350746154785 ], [ 2.772979974746704, 1.6034549474716187, 6.751140117645264 ], [ -1.3823659420013428, 2.4130780696868896, 4.4995551109313965 ], [ -1.3846909999847412, 4.005973815917969, 6.741499900817871 ], [ 1.3978550434112549, 2.402726888656616, 4.500286102294922 ], [ 1.3703850507736206, 3.963905096054077, 6.678883075714111 ], [ 4.842257022857666, 0.19056099653244019, 0.8555060029029846 ], [ 4.851039886474609, 0.16793200373649597, 8.138238906860352 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter0_T875_0_mp-8_interstitials_HCP2_dbPP_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9926/MD_3140906615584827818889926.json
null
{"materials-project-id": "mp-8", "hash": "3140906615584827818889926028981497781902602918718492657795198645954064294979943651666995033116565051856223247969969595453682419614342884875296122884881308", "id": "MD_3140906615584827818889926"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4862498050680792471776666
4862498050680792471776666605111667429242196918101912320102835982345513815453254816042278792666729658699916891363640197336125454981217082605803827856733498
2025-04-16T15:43:10
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-200.379776
[ [ 0.3690890073776245, 0.48205089569091797, 0.48550233244895935 ], [ 0.5647099018096924, 1.213573694229126, -1.081955075263977 ], [ -0.9168819785118103, -0.9704130291938782, -1.1637787818908691 ], [ 0.3969287872314453, 0.09189998358488083, 0.13276436924934387 ], [ 1.0727183818817139, -0.582005500793457, 0.8099479675292969 ], [ -0.6835542321205139, -0.1656399965286255, 0.636428713798523 ], [ -1.1505584716796875, -0.23605826497077942, -1.044328212738037 ], [ -0.08508043736219406, -1.3907225131988525, -1.3145272731781006 ], [ 1.2675492763519287, 0.7455882430076599, 1.3024002313613892 ], [ 2.2271459102630615, 1.0059056282043457, 0.2101966142654419 ], [ -0.9929625988006592, 0.44566985964775085, 0.10545890778303146 ], [ 0.29486560821533203, -0.769961953163147, -1.4066405296325684 ], [ -1.565785527229309, -0.30064907670021057, 0.2528616189956665 ], [ -0.38869309425354004, 0.8110794425010681, -0.4191374182701111 ], [ 1.6457316875457764, -0.8573560118675232, 0.03299643099308014 ], [ -0.761365532875061, -0.1431596577167511, 1.0575634241104126 ], [ -1.293764352798462, 0.6204155087471008, 1.4042935371398926 ] ]
[ [ -8.348478317260742, 5.296032905578613, -2.193816900253296 ], [ 5.296032905578613, -14.614212989807129, -1.2327189445495605 ], [ -2.193816900253296, -1.2327189445495605, 3.7081010341644287 ] ]
true
null
null
null
null
null
2.452796
1.501231
null
CO_1260809966514027745018223
12608099665140277450182234727561477082178384673443104004094293376342535082731204902098924854320065101343095277699966446510020032338386421294453164116314276
10549078300372013793312894162232591620448120267962048609337481161859561358274859923383907411525248841559037730995483056442133106044321940731744224376494250
[ [ 5.81505012512207, 0, 0 ], [ -2.907525062561035, 5.035981178283691, 0 ], [ 0, 0, 9.412850379943848 ] ]
[ [ 3.237484931945801, 1.7905060052871704, 2.888345956802368 ], [ 4.569150924682617, 1.175413966178894, 0.8314039707183838 ], [ 0.5105310082435608, 2.208962917327881, 2.7741639614105225 ], [ 0.34048599004745483, 3.511773109436035, 0.2587110102176666 ], [ 1.90529203414917, 4.425509929656982, 2.4074060916900635 ], [ 3.391558885574341, 3.619025945663452, 0.3719780147075653 ], [ -0.8067960143089294, 4.477358818054199, 2.8010880947113037 ], [ 3.328325033187866, 0.34716400504112244, 5.279839038848877 ], [ 3.533207893371582, 1.6426349878311157, 7.4690752029418945 ], [ 0.23957300186157227, 0.06932900100946426, 4.6228461265563965 ], [ 0.1494079977273941, 0.905430018901825, 8.303580284118652 ], [ 1.8808890581130981, 3.102125883102417, 4.795086860656738 ], [ 1.2792760133743286, 1.47263503074646, 6.37907600402832 ], [ -0.9369159936904907, 2.586077928543091, 5.100657939910889 ], [ -1.1111810207366943, 4.030008792877197, 7.419186115264893 ], [ 2.087730884552002, 1.2068949937820435, 0.4138300120830536 ], [ 1.8301000595092773, 3.91581392288208, 7.282898902893066 ] ]
[ true, true, true ]
Re17
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
17
1
0
[ 0, 0, 0 ]
[ "Re_iter2_0_mp-8_interstitials_HCP2_db_875_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2008/MD_1951564499902567866502008.json
null
{"materials-project-id": "mp-8", "temperature": 875, "hash": "1951564499902567866502008827907451005190022944356865927466448686102484639400598265767478327471039372040948743507533388952711591980301194769497109736892197", "id": "MD_1951564499902567866502008"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4846617578910991500647254
4846617578910991500647254186479472552690358787363339839596134439775620212457144835305965029896738820022703372985567236488122799981980675094086411501144367
2025-04-16T17:42:42
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-92.378853
[ [ 1.427846074104309, 2.519712448120117, 0.7807732224464417 ], [ -1.9694736003875732, -1.6085370779037476, -1.0278748273849487 ], [ 2.147536039352417, 0.3682529330253601, -3.209892511367798 ], [ 1.83055579662323, -0.899574875831604, -0.9569692611694336 ], [ -3.047651767730713, 1.9628350734710693, 3.744112968444824 ], [ 0.4193234443664551, -1.2586761713027954, 1.9690666198730469 ], [ -0.9246328473091125, 0.48041459918022156, -0.8098617792129517 ], [ 0.11612670868635178, -1.5644276142120361, -0.48918086290359497 ] ]
[ [ -1.264719009399414, 3.9515349864959717, -5.659876823425293 ], [ 3.9515349864959717, -2.9105539321899414, 1.1345809698104858 ], [ -5.659876823425293, 1.1345820426940918, -2.5757110118865967 ] ]
true
null
null
null
null
null
5.211457
2.802944
null
CO_4972424318017751647246772
4972424318017751647246772228289632604826102723320099452809328426642340896886672937314856689886664426908951740663555715210575394049706266476217052571627623
6004197518367869276096260929089714161954566886705514226409316084562771575487631395268417691709102763991326860352455843055964844449344293241771167580784904
[ [ 5.154942035675049, 0, 0 ], [ 0, 5.3819169998168945, 0 ], [ 0, 1.481261968612671, 4.937539100646973 ] ]
[ [ 4.875111103057861, 5.735513210296631, 2.1598100662231445 ], [ 3.4642140865325928, 3.9714150428771973, 1.6523840427398682 ], [ 0.8215370178222656, 3.0570309162139893, 2.1064670085906982 ], [ 1.6768219470977783, 4.304160118103027, 4.261896133422852 ], [ 4.559034824371338, 3.0537428855895996, 3.8592309951782227 ], [ 0.15464499592781067, 6.285511016845703, 4.729763031005859 ], [ 2.8440940380096436, 6.445062160491943, 3.771131992340088 ], [ 2.224307060241699, 1.167214035987854, 1.1595040559768677 ] ]
[ true, true, true ]
Re8
Re
A
[ "Re" ]
[ 1 ]
[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter1_sc_elastic_B222_dist03_8_3500_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2668/MD_3580205984756795750502668.json
null
{"temperature": 3500, "hash": "358020598475679575050266819380323309161096358053732787055023582055205398223185864636605494135777752701189888536731286632634228642897612193765001408696917", "id": "MD_3580205984756795750502668"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}