Datasets:
colabfit
/
23-Single-Element-DNPs_RSCDD_2023-Zr

Dataset card Data Studio Files
xet
Community
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_1051568682721439582808944
10515686827214395828089440223115337305177763715440756650386918873710147870994812258017350309545788765741215045056351323883650307067283876943986833815511781
2025-04-16T20:35:19
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-132.929749
[ [ -0.26020899415016174, -0.27351900935173035, -0.8955230116844177 ], [ 0.15730799734592438, -0.5824599862098694, -1.9580659866333008 ], [ 1.6359549760818481, 1.267030954360962, 0.18014299869537354 ], [ 0.7038679718971252, -0.15164299309253693, 0.2941319942474365 ], [ 0.33045199513435364, -1.8725659847259521, 0.6668980121612549 ], [ 0.11607900261878967, -0.47745999693870544, 0.5197330117225647 ], [ -1.2848249673843384, 1.3086589574813843, -0.6425229907035828 ], [ -1.0722869634628296, 0.7711099982261658, 0.6405990123748779 ], [ -0.3172549903392792, 0.9977369904518127, 1.2943520545959473 ], [ 0.26305100321769714, 0.5804169774055481, 0.7259640097618103 ], [ 0.7832710146903992, -0.8972700238227844, -0.9857019782066345 ], [ 0.3525640070438385, 0.6273970007896423, -0.12570400536060333 ], [ -0.22515800595283508, 0.696528971195221, -0.15685699880123138 ], [ -0.03927899897098541, -1.3009669780731201, -0.2385070025920868 ], [ -0.45006901025772095, -0.29909899830818176, 0.848800003528595 ], [ -0.6942620277404785, -0.39371201395988464, -0.16742800176143646 ] ]
[ [ -0.0295505803078413, 2.21222186088562, 0.7625327706336975 ], [ 2.21222186088562, 4.731205940246582, 0.7281172275543213 ], [ 0.7625327706336975, 0.7281172275543213, 5.542287349700928 ] ]
true
null
null
null
null
null
2.077057
1.301124
null
CO_7290889742290091755369243
729088974229009175536924341457588581144814747543632465418272405180779573609068248437048211489113789612347525379083634761275727808688524898495651471157204
8436762407599298216138302329561534515253104765223693678056017708650143502291145972557845719897974451258998093812956149581243405402181535775202332871127066
[ [ 6.478463649749756, 0, 0 ], [ -3.239231586456299, 5.610514163970947, 0 ], [ 1.551666021347046, 2.6875643730163574, 10.344440460205078 ] ]
[ [ 2.204930067062378, 6.153349876403809, 4.066219806671143 ], [ 1.9099700450897217, 6.538249969482422, 9.384810447692871 ], [ 3.4933199882507324, 3.132040023803711, 3.813110113143921 ], [ 3.5909199714660645, 3.762809991836548, 8.93179988861084 ], [ -1.2289700508117676, 6.372109889984131, 3.6908700466156006 ], [ 5.249889850616455, 6.458209991455078, 8.993720054626465 ], [ 0.4716300070285797, 3.217060089111328, 4.084109783172607 ], [ 0.6269199848175049, 3.5881099700927734, 8.89976978302002 ], [ 0.6187000274658203, 5.4965901374816895, 1.1169500350952148 ], [ 1.9552299976348877, 4.2943902015686035, 6.337170124053955 ], [ 1.828029990196228, 2.7732200622558594, 1.4442800283432007 ], [ 0.3008800148963928, 7.10467004776001, 6.460939884185791 ], [ 3.8492400646209717, 5.108709812164307, 1.2758100032806396 ], [ 5.080420017242432, 4.756889820098877, 6.408939838409424 ], [ 5.347609996795654, 2.4512500762939453, 1.2145500183105469 ], [ 6.8112897872924805, 1.7290199995040894, 6.632450103759766 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_0_mp-131_elastic_B222_dist03_10_2200_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8465/MD_1242681989026378489058465.json
null
{"materials-project-id": "mp-131", "temperature": 2200, "hash": "12426819890263784890584659996990131482681021214171217212790324473523902146685867354213608051322489143234082633784465177310601188924777179692339607114687491", "id": "MD_1242681989026378489058465"}
{"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_1051571850824804700518152
10515718508248047005181521706246218727906392880510161643027467037919842112872110329235368973228390319587044294555602831559913442819524205733760407902832547
2025-04-16T16:24:37
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
317.866211
[ [ 12.474800109863281, 34.63417053222656, 22.945449829101562 ], [ -17.807899475097656, -6.156342029571533, -22.354450225830078 ], [ 20.674930572509766, -72.54348754882812, 11.791910171508789 ], [ -1.8065049648284912, -54.09476852416992, 0.9747520089149475 ], [ 10.263710021972656, -16.58477020263672, -43.683101654052734 ], [ -32.59199142456055, 25.377639770507812, 38.32891082763672 ], [ -9.634661674499512, 22.106660842895508, 12.072669982910156 ], [ 6.000533103942871, 77.44719696044922, 16.336849212646484 ], [ -62.85578918457031, -12.748379707336426, 86.55725860595703 ], [ -14.608360290527344, -34.47024917602539, -1.8143730163574219 ], [ 44.71234130859375, 16.295480728149414, 86.04926300048828 ], [ 30.19470977783203, 23.816850662231445, 31.090829849243164 ], [ 11.502679824829102, -42.88758850097656, -4.044519901275635 ], [ 62.96617889404297, 50.138240814208984, -76.20439910888672 ], [ -59.93268966674805, 32.57477951049805, -86.09979248046875 ], [ 0.4484800100326538, -42.90517044067383, -71.94735717773438 ] ]
[ [ 1297.92724609375, 32.37343978881836, -12.90986156463623 ], [ 32.37343978881836, 847.7064819335938, -53.081756591796875 ], [ -12.90986156463623, -53.081756591796875, 910.3910522460938 ] ]
true
null
null
null
null
null
110.840847
65.979579
null
CO_6494244277544903399036074
6494244277544903399036074399276121776001680172714072117168227483972047693225739411478587459776717878793267938108591109711168044299573990262804385268029046
8920771503435069147110050710559627400251451159627615559262981527258270214756195267409480864429622886686733017445823541637893104226199382496458751563251260
[ [ 5.0908522605896, 0, 0 ], [ -0.968704342842102, 4.997838497161865, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.1666799783706665, 2.005500078201294, 0.40939000248908997 ], [ 3.4934298992156982, 0.4965600073337555, 10.11305046081543 ], [ 1.7502000331878662, 4.074289798736572, 1.6684399843215942 ], [ 0.11764000356197357, 0.4342600107192993, 10.102970123291016 ], [ 1.822659969329834, 0.4399999976158142, 10.0493803024292 ], [ 0.9726999998092651, 0.31731000542640686, 1.4640699625015259 ], [ 4.255710124969482, 2.0757999420166016, 0.45594000816345215 ], [ 2.5821099281311035, 0.8763700127601624, 1.4087200164794922 ], [ 0.8240100145339966, 4.677020072937012, 2.9023900032043457 ], [ 0.12928999960422516, 3.7350900173187256, 0.7189199924468994 ], [ 3.455440044403076, 0.11151999980211258, 2.9351799488067627 ], [ 4.282010078430176, 0.35436999797821045, 1.455399990081787 ], [ 3.3924200534820557, 3.8107800483703613, 0.6103299856185913 ], [ 0.8391799926757812, 1.4456100463867188, 8.945899963378906 ], [ 4.304870128631592, 1.2860900163650513, 8.868470191955566 ], [ 1.752959966659546, 3.846479892730713, 10.302550315856934 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_0_mp-131_elastic_B222_dist03_3_2200_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8465/MD_1242681989026378489058465.json
null
{"materials-project-id": "mp-131", "temperature": 2200, "hash": "12426819890263784890584659996990131482681021214171217212790324473523902146685867354213608051322489143234082633784465177310601188924777179692339607114687491", "id": "MD_1242681989026378489058465"}
{"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_1050559127441574358213102
10505591274415743582131021977204123634406534422356225786303088273950784997710658622964109832877250020149418220565254073158508504367189442219318232453886566
2025-04-16T16:50:24
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-130.467438
[ [ -1.2667895555496216, 0.37152746319770813, 1.0960637331008911 ], [ 0.43079420924186707, 0.15986546874046326, -0.17819975316524506 ], [ 1.5313224792480469, 0.03511077165603638, -2.336982011795044 ], [ -0.036706238985061646, -0.8222891688346863, 0.4212372303009033 ], [ -0.05009603127837181, -0.059759799391031265, 0.20960435271263123 ], [ 0.051422398537397385, 0.7664175629615784, -0.6442424654960632 ], [ -0.10380042344331741, -1.8962738513946533, -0.03251437842845917 ], [ -0.7771242260932922, -2.26680850982666, -0.8187823295593262 ], [ -0.9127955436706543, 0.7760034799575806, 1.802915334701538 ], [ -0.351877897977829, -1.9435460567474365, 0.7873672246932983 ], [ 0.7951428294181824, 1.3161972761154175, -0.4597662091255188 ], [ 1.0548449754714966, 0.8950333595275879, 0.6559807658195496 ], [ -0.0019615900237113237, -0.5571590662002563, -0.7635422348976135 ], [ -2.769278049468994, 2.2832581996917725, 1.3025321960449219 ], [ 0.7703872323036194, 1.0843067169189453, 0.286305695772171 ], [ 1.6366933584213257, -0.14184316992759705, -1.3278532028198242 ] ]
[ [ -0.38696399331092834, 3.672240972518921, -1.2949659824371338 ], [ 3.672240972518921, 7.496460914611816, 1.1234079599380493 ], [ -1.2949659824371338, 1.1234079599380493, 5.892663955688477 ] ]
true
null
null
null
null
null
3.818214
1.703054
null
CO_4430111623620180344319935
4430111623620180344319935719361563043435888586238660765110191173841393312594882840075992901635978759955170713082984720472496515653549924026992323114288579
1193107559306307437524830194976465919138159438990084274524399970277088101253096663319450952454686969657502835919956230536724778617676025322724003747308046
[ [ 3.239232063293457, -5.610514163970947, 0 ], [ 3.239232063293457, 5.610514163970947, 0 ], [ -3.103332042694092, 0, 10.344440460205078 ] ]
[ [ 1.9198709726333618, -0.6943699717521667, 3.4539120197296143 ], [ 1.863163948059082, -1.2597559690475464, 8.930886268615723 ], [ 2.5827910900115967, 2.391551971435547, 4.352489948272705 ], [ -0.2894650101661682, -3.415065050125122, 9.064269065856934 ], [ 2.918808937072754, -3.5040080547332764, 3.6293959617614746 ], [ 0.2389249950647354, 1.550794005393982, 9.085949897766113 ], [ 4.871169090270996, -0.12733499705791473, 4.212879180908203 ], [ -1.517909049987793, -0.6366159915924072, 9.120631217956543 ], [ 1.5624170303344727, 0.6428769826889038, 0.900609016418457 ], [ 1.707306981086731, 0.8363710045814514, 6.286363124847412 ], [ 3.2718191146850586, 2.986483097076416, 1.5219160318374634 ], [ 0.02402300015091896, -1.6208620071411133, 6.52645206451416 ], [ 3.29573392868042, -2.0835750102996826, 1.2852979898452759 ], [ 0.6168519854545593, 3.3369429111480713, 6.240687847137451 ], [ 4.806395053863525, 0.2808369994163513, 1.1885130405426025 ], [ 1.2811989784240723, -4.294785022735596, 6.955268859863281 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_elastic_B222_dist03_11_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4485107371912546247589950
4485107371912546247589950684569672075632400270475956840219175944756879977786966881495804136829062932950596571532766062971663882881141156788011383535491996
2025-04-16T18:21:33
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-135.450241
[ [ 1.1657203435897827, 2.0965843200683594, 2.1785855293273926 ], [ -2.191500663757324, -0.16044163703918457, -0.0652691200375557 ], [ 0.49280843138694763, -0.37340715527534485, 0.04883788898587227 ], [ -0.4582993686199188, 0.7588979005813599, -0.2179044485092163 ], [ -0.19693368673324585, 0.2117663472890854, 0.3384096920490265 ], [ -0.5415751934051514, -0.04298529028892517, 0.05448459833860397 ], [ -3.4970991611480713, -4.359025001525879, 5.225572109222412 ], [ 0.30277886986732483, 0.15171201527118683, -0.21246813237667084 ], [ 1.250076174736023, 2.2234528064727783, -2.041121006011963 ], [ -0.1803804636001587, 0.20498906075954437, -0.032790619879961014 ], [ 0.32330411672592163, -0.1585814505815506, -0.24354568123817444 ], [ -0.15335726737976074, -0.0017429799772799015, 0.020876960828900337 ], [ -0.10915231704711914, 0.02246968075633049, -0.18687228858470917 ], [ -0.16900154948234558, -0.467244952917099, 0.03343816101551056 ], [ -4.0723748207092285, -4.722766399383545, -5.6915998458862305 ], [ 3.797623872756958, 2.111426830291748, -3.5963540077209473 ], [ 4.237368106842041, 2.5048370361328125, 4.387679576873779 ] ]
[ [ 18.031543731689453, 11.463669776916504, 0.8329060077667236 ], [ 11.463669776916504, 25.006420135498047, 0.5801230072975159 ], [ 0.8329060077667236, 0.5801230072975159, 43.49652862548828 ] ]
true
null
null
null
null
null
8.44293
2.443425
null
CO_1337422013686192957139606
13374220136861929571396065921270698472706336026126186864936940019724857372082784174752388399915716757008440445595443962833955531782223189373796015038031336
4944436410890044525190727438393881670989793309315502647852543577096689492657462817928995862410212405380733218730551516864763396109811459297379435112673271
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 0.014670999720692635, 1.9142340421676636, 2.5837008953094482 ], [ -0.0455080009996891, 5.567811965942383, 0.0019910000264644623 ], [ 3.203037977218628, 1.9051560163497925, 2.5973761081695557 ], [ -1.632897973060608, 2.8527870178222656, 0.015575000084936619 ], [ -1.6063239574432373, 4.650639057159424, 2.5693089962005615 ], [ 1.635673999786377, 2.8252909183502197, 10.281518936157227 ], [ 1.5766910314559937, 4.617329120635986, 2.6678121089935303 ], [ 3.1949000358581543, 5.577639102935791, 5.163105010986328 ], [ -0.015379000455141068, 1.884045958518982, 7.692286014556885 ], [ -0.02757200039923191, 5.527011871337891, 5.153518199920654 ], [ 3.229341983795166, 1.8493820428848267, 7.736384868621826 ], [ -1.585942029953003, 2.820549964904785, 5.146131992340088 ], [ -1.5996019840240479, 4.642414093017578, 7.699642181396484 ], [ 1.6327489614486694, 2.7854809761047363, 5.148374080657959 ], [ 1.5853190422058105, 4.579678058624268, 7.619228839874268 ], [ 5.610410213470459, 0.28974398970603943, 1.1984089612960815 ], [ 5.646431922912598, 0.21069200336933136, 9.077637672424316 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_interstitials_HCP2_dbPP_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4491022935209547258902392
4491022935209547258902392590221446374268678803750694890566344985738173088698656830467691148920008476480848158150418913174757087418190925417442672968501194
2025-04-16T20:43:32
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-135.207657
[ [ 0.6957179307937622, 2.021960496902466, -6.605092525482178 ], [ -0.4525372087955475, 3.2581334114074707, -0.18670080602169037 ], [ -0.3185324966907501, -0.2688608765602112, 0.041023220866918564 ], [ -0.509687066078186, -0.6472067832946777, -0.5328210592269897 ], [ 0.4550623297691345, -0.556530237197876, -0.26417845487594604 ], [ 2.7724175453186035, -1.7020444869995117, -0.7618837952613831 ], [ -0.4190269410610199, -1.1920608282089233, -0.10492982715368271 ], [ -2.014539957046509, -0.8142529726028442, -1.7273458242416382 ], [ 0.0037619899958372116, 0.7891125679016113, 2.1948938369750977 ], [ -0.6543662548065186, -1.3108830451965332, 1.9657480716705322 ], [ -0.26639437675476074, -1.4135329723358154, 0.0002545999886933714 ], [ -0.0941438376903534, -0.6241283416748047, -1.0721015930175781 ], [ 1.6495903730392456, 0.37586313486099243, -0.7527013421058655 ], [ 0.95823073387146, 0.1698833554983139, 0.2517159581184387 ], [ -0.7895267009735107, 0.9663466811180115, -1.5341699123382568 ], [ 0.18560121953487396, 0.7441288828849792, 0.7887949347496033 ], [ -1.2017319202423096, 0.20397238433361053, 8.29937744140625 ] ]
[ [ 21.600738525390625, 0.13314500451087952, -2.9627089500427246 ], [ 0.13314500451087952, 16.39813995361328, -0.8017230033874512 ], [ -2.9627089500427246, -0.8017230033874512, 47.208770751953125 ] ]
true
null
null
null
null
null
8.38841
2.445756
null
CO_5234861532115869219803905
5234861532115869219803905916772513220983011873787783753870604594712779873060604853060590378613201845254720005013014627534900469174867158610605841300999072
2160496461825409932469041146186829975598494481259557493062952429916016608023535294412789024095291400174467972191138870634111132408810765776993886767591058
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ -3.111707925796509, 5.468576908111572, 9.042531967163086 ], [ 0.24097000062465668, 1.5030529499053955, 2.8783481121063232 ], [ 3.0605969429016113, 0.18844200670719147, 0.3051930069923401 ], [ 3.4904630184173584, 2.123548984527588, 2.7361481189727783 ], [ -1.5322469472885132, 2.93441104888916, 0.08533699810504913 ], [ -1.7934470176696777, 4.862542152404785, 3.003458023071289 ], [ 1.488055944442749, 3.003169059753418, 0.11819200217723846 ], [ 1.5857460498809814, 4.830130100250244, 3.267292022705078 ], [ 3.2397329807281494, 5.333655834197998, 5.283710956573486 ], [ 0.14610899984836578, 2.097490072250366, 7.239175796508789 ], [ 3.127289056777954, 0.22350099682807922, 5.420823097229004 ], [ 3.181554079055786, 2.093183994293213, 8.147300720214844 ], [ 4.771996021270752, 2.555432081222534, 5.213784217834473 ], [ -1.529737949371338, 4.394803047180176, 7.4864420890808105 ], [ 1.9314039945602417, 2.6382839679718018, 5.377297878265381 ], [ 1.3200030326843262, 4.617546081542969, 7.604203224182129 ], [ 3.007220983505249, 5.246119022369385, 0.7787619829177856 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_interstitials_HCP2_interTd_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1014913939134456751756171
1014913939134456751756171471157388752858806275322193798306997009914611946736003180839101013295199382517195351305601131269955954286854002531898748823478346
2025-04-16T18:44:19
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-66.457039
[ [ 0.1875854879617691, -0.6325221061706543, -0.36862051486968994 ], [ 1.463565468788147, 0.09078811854124069, -0.4838883578777313 ], [ -0.5602709054946899, -0.18420639634132385, 0.39591217041015625 ], [ 0.13668255507946014, 0.7039273977279663, 0.45093414187431335 ], [ -1.3431191444396973, -0.07459992915391922, -0.2600274682044983 ], [ 0.4934455156326294, -0.4667801558971405, -0.32828789949417114 ], [ -0.21612393856048584, 0.7063333988189697, 0.12300670146942139 ], [ -0.16171085834503174, -0.14298219978809357, 0.47091829776763916 ] ]
[ [ 0.9495599865913391, -1.611528992652893, -1.3348380327224731 ], [ -1.611528992652893, -2.6330790519714355, 1.4505759477615356 ], [ -1.3348380327224731, 1.4505759477615356, -3.916337013244629 ] ]
true
null
null
null
null
null
1.544155
0.906086
null
CO_5178537063876655898997047
5178537063876655898997047163638445437758309900056914845599171035992689840951596406198808615587316118791904876588758298654282905920576647658951617671809735
1115525493252276601333996535405895960412207284134790453778590299679219359207266976423370257291627826921540204179750188757952612779403123170230953856031479
[ [ 5.2597150802612305, 0, 0 ], [ 1.96675705909729, 5.972324848175049, 0 ], [ 0, 0, 6.074076175689697 ] ]
[ [ 0.547003984451294, 0.13234399259090424, 0.16801400482654572 ], [ 1.5640820264816284, 4.212788105010986, 3.002032995223999 ], [ 4.381980895996094, 4.107580184936523, 1.3984650373458862 ], [ 3.940258026123047, 2.4712278842926025, 4.351844787597656 ], [ 5.2191619873046875, 5.504374980926514, 4.838415145874023 ], [ 3.333604097366333, 1.1511600017547607, 1.6357300281524658 ], [ 1.536831021308899, 2.9909040927886963, 5.972019195556641 ], [ 0.8262680172920227, 1.2500430345535278, 2.929788112640381 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_4_mp-1056376_elastic_B222_dist03_6_550_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8119/MD_2794717748642297120678119.json
null
{"materials-project-id": "mp-1056376", "temperature": 550, "hash": "2794717748642297120678119497149442673116969819439930987492057854761307456696252229468431377444386556811013932429144904896825103976772433442406495755616181", "id": "MD_2794717748642297120678119"}
{"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_1014921069917449193197187
10149210699174491931971877502020927802455379294236205637397016706264156603115656988423602788574642060883022351224829534664627455668290071131095401378920138
2025-04-16T21:22:14
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-127.939873
[ [ -0.7729857563972473, -0.8992449045181274, 0.004641230218112469 ], [ -0.9098348617553711, -0.8232888579368591, -0.04415646940469742 ], [ 0.0382586307823658, 0.31382301449775696, -0.09228646010160446 ], [ -0.02438431978225708, 0.4393240213394165, 0.023106230422854424 ], [ 0.014452549628913403, -0.48027950525283813, -0.007788890041410923 ], [ -0.0060689798556268215, -0.6403006911277771, 0.015300280414521694 ], [ 0.7562531232833862, -0.7659709453582764, -0.004097950179129839 ], [ 0.926061749458313, -0.6922281980514526, -0.06821416318416595 ], [ -0.6634952425956726, 0.8744193315505981, 0.03175431117415428 ], [ -0.7392305731773376, 1.0094786882400513, 0.001071710023097694 ], [ -0.021182620897889137, 0.5580212473869324, 0.022865869104862213 ], [ -0.034585919231176376, 0.48844847083091736, 0.018360869958996773 ], [ 0.009124879725277424, -0.46731218695640564, 0.15420852601528168 ], [ 0.0002846799907274544, -0.5010427236557007, -0.08855749666690826 ], [ 0.6541021466255188, 0.8641268014907837, 0.09455037862062454 ], [ 0.773443341255188, 0.7220561504364014, -0.060789451003074646 ] ]
[ [ -38.4326171875, -0.09285099804401398, -0.02751700021326542 ], [ -0.09285099804401398, -28.255090713500977, -0.0076049999333918095 ], [ -0.02751700021326542, -0.0076049999333918095, -25.065441131591797 ] ]
true
null
null
null
null
null
1.251204
0.817888
null
CO_4423630831095881350265548
4423630831095881350265548865284877637158549581251363296598573964452424435185370785643376315431808521259340198952343018185968934724855065233071531241282729
3983435070223084494333502341799824364107749727709235952412428840529710891598787151217428234632551890596309751089994879675816126665495646095060385863418402
[ [ 4.141857147216797, -5.518392086029053, 0 ], [ 4.141857147216797, 5.518392086029053, 0 ], [ 0, 0, 10.414837837219238 ] ]
[ [ 1.591204047203064, -0.9024540185928345, 3.8891348838806152 ], [ 1.618487000465393, -0.9381970167160034, 9.111942291259766 ], [ 3.156079053878784, 1.875586986541748, 3.9209470748901367 ], [ 3.1806230545043945, 1.8600660562515259, 9.124249458312988 ], [ 3.1946120262145996, -3.6945760250091553, 3.8963630199432373 ], [ 3.2079379558563232, -3.655479907989502, 9.099141120910645 ], [ 4.790003776550293, -0.9096570014953613, 3.906848907470703 ], [ 4.748561859130859, -0.9405779838562012, 9.124258041381836 ], [ 1.5658299922943115, 0.9155330061912537, 1.2963199615478516 ], [ 1.570194959640503, 0.8619800209999084, 6.511515140533447 ], [ 3.1788179874420166, 3.66758394241333, 1.3140300512313843 ], [ 3.2116029262542725, 3.6968650817871094, 6.504970073699951 ], [ 3.1996560096740723, -1.8607350587844849, 1.2830300331115723 ], [ 3.201235055923462, -1.849822998046875, 6.5065789222717285 ], [ 4.802187919616699, 0.9073820114135742, 1.294335961341858 ], [ 4.759695053100586, 0.9665020108222961, 6.535039901733398 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_3_mp-41_elastic_B222_dist03_0_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_1051774466359452634709640
10517744663594526347096405299360277663430535270187556133255685494445559666393303935436585816207064438973328777240669848880781306823360794370464764753256078
2025-04-16T20:36:09
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-44.275635
[ [ 3.2703323364257812, -0.011903819628059864, -0.011789649724960327 ], [ 3.274798631668091, 0.0429043211042881, -0.031693100929260254 ], [ 0.047258161008358, -0.04071744903922081, 0.02256510965526104 ], [ 0.027786310762166977, -0.06641446799039841, 0.024351099506020546 ], [ -0.03907696157693863, 0.0581597201526165, -0.023328840732574463 ], [ -0.032096050679683685, -0.029752250760793686, -0.020937180146574974 ], [ -3.2817628383636475, 0.00031318998662754893, 0.0250104907900095 ], [ -3.267181873321533, 0.04739870876073837, 0.0158243291079998 ] ]
[ [ 166.36866760253906, 0.003234999952837825, -0.023413000628352165 ], [ 0.003234999952837825, 38.26164245605469, -0.003384999930858612 ], [ -0.023413000628352165, -0.003384999930858612, 11.78968620300293 ] ]
true
null
null
null
null
null
3.281858
1.669966
null
CO_8353877546946836519645724
8353877546946836519645724638895973084444891464496078456753995190895008225325281848627556366237007338973465338959972184302570270517591573185034989196410036
7545036795070562362925053754468898426793910687992388713646409271223603062741282423866768099324898288856631189471962453895843196010742607218495478690252894
[ [ 2.107927083969116, -5.215765953063965, 0 ], [ 2.107927083969116, 5.215765953063965, 0 ], [ 0, 0, 6.074076175689697 ] ]
[ [ 0.42635101079940796, 0.0012669999850913882, 6.071842193603516 ], [ 0.4257250130176544, -0.0019099999917671084, 3.0363659858703613 ], [ 1.504269003868103, 2.6099460124969482, 0.0018400000408291817 ], [ 1.5062700510025024, 2.6077818870544434, 3.038469076156616 ], [ 1.5049409866333008, -2.6092209815979004, 6.072898864746094 ], [ 1.5067440271377563, -2.605971097946167, 3.0354089736938477 ], [ 2.5858209133148193, 0.00031599999056197703, 0.0008159999852068722 ], [ 2.585175037384033, -0.002208000048995018, 3.0386619567871094 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_4_mp-1056376_elastic_B222_dist03_1_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1051781342929806914496466
10517813429298069144964660206721583747141657765946679973504954988752698471593892253585587734524702703140821277788003576728650683976148205775902343496724296
2025-04-16T17:10:51
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-90.592506
[ [ 0.2429969161748886, -0.3015308678150177, -0.011107009835541248 ], [ -0.21391640603542328, 0.38534843921661377, -0.0033483700826764107 ], [ 0.5434812307357788, -0.10926436632871628, -0.3336043357849121 ], [ -0.13106349110603333, -0.2887073755264282, -0.08012329041957855 ], [ -0.341463565826416, 0.1395888328552246, 0.35828179121017456 ], [ -0.34869664907455444, -0.39527788758277893, 0.5533151626586914 ], [ -0.2373814582824707, 0.06811703741550446, 0.06021561846137047 ], [ 0.0492214597761631, 0.15159833431243896, -0.3057059645652771 ], [ 0.4928739666938782, -0.28938156366348267, 0.04267833009362221 ], [ -0.03852064162492752, 0.28837600350379944, 0.13690035045146942 ], [ -0.01758708991110325, 0.35111168026924133, -0.4174019992351532 ] ]
[ [ -5.609642028808594, 0.15683400630950928, 0.014643999747931957 ], [ 0.15683400630950928, -7.233776092529297, 0.40450000762939453 ], [ 0.014643999747931957, 0.40450000762939453, -4.839270114898682 ] ]
true
null
null
null
null
null
0.764193
0.465454
null
CO_8700201867650512558366497
8700201867650512558366497292970965528856174470917415772818977334600369919789686122568844238706407223204624008547380638063974136643855483637305832607342215
8957395215028552702522391867888247906426234833620023906919553839999470522974703176716439267060121198138401486096149781256264575878553402616989825452973038
[ [ 5.499866008758545, 0, 0 ], [ 0, 6.200454235076904, 0 ], [ 0, 0, 8.32023811340332 ] ]
[ [ 2.78131103515625, 4.747285842895508, 0.054434001445770264 ], [ 2.4159629344940186, 3.125988006591797, 5.709559917449951 ], [ 0.49577000737190247, 3.2039759159088135, 1.5478999614715576 ], [ 3.289565086364746, 3.2190499305725098, 2.7321059703826904 ], [ 5.133026123046875, 3.1045050621032715, 6.878459930419922 ], [ 0.12174200266599655, 4.7286858558654785, 4.167283058166504 ], [ 0.10886400192975998, 1.5994919538497925, 4.223968029022217 ], [ 5.0248918533325195, 0.016152000054717064, 1.570389986038208 ], [ 3.2213261127471924, 0.0801130011677742, 5.700984001159668 ], [ 0.5160340070724487, 6.111841201782227, 6.894513130187988 ], [ 2.342149019241333, 0.007127999793738127, 2.786849021911621 ] ]
[ true, true, true ]
Zr11
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
11
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_1_mp-1077723_vacancies_Vac_0_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8018/MD_2978268964833510307558018.json
null
{"materials-project-id": "mp-1077723", "hash": "2978268964833510307558018165451815669660862885093647563418774150216007238116466564434899240502680071669631246137311293660883876635781766541306709304579310", "id": "MD_2978268964833510307558018"}
{"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_4479570125769978195083609
4479570125769978195083609324565266460768404659949065546822794217642838351365947030459309675309107544879895690720983599561149068907860835232465196733482384
2025-04-16T18:27:25
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-243.70549
[ [ -1.2133572101593018, -0.022594690322875977, -0.00883856974542141 ], [ -1.2368907928466797, 0.014653130434453487, -0.008454689756035805 ], [ -1.23064124584198, 0.023508410900831223, -0.015819989144802094 ], [ -1.2148029804229736, -0.00751330005005002, -0.010430700145661831 ], [ -0.2131996899843216, 0.005626270081847906, 0.00805503036826849 ], [ -0.22869408130645752, -0.012313099578022957, 0.007181160151958466 ], [ -0.21518707275390625, -0.013738979585468769, 0.005370960105210543 ], [ -0.21055255830287933, -0.009028259664773941, -0.006086830049753189 ], [ -1.2089797258377075, 0.005901800002902746, -0.013124790042638779 ], [ -1.2282599210739136, 0.012423180043697357, -0.02040291018784046 ], [ -1.2255451679229736, 0.009864349849522114, -0.03563006967306137 ], [ -1.2417861223220825, 0.0318148210644722, 0.0161964800208807 ], [ -0.2107524573802948, 0.004935900215059519, -0.005645609926432371 ], [ -0.21829667687416077, 0.022514570504426956, 0.003305569989606738 ], [ -0.21718096733093262, 0.021783100441098213, -0.02565472014248371 ], [ -0.2120843082666397, 0.019799280911684036, -0.003180010011419654 ], [ 0.22663794457912445, 0.007702630013227463, 0.02382477931678295 ], [ 0.2093639224767685, 0.006053360179066658, -0.0010582499671727419 ], [ 0.2160130739212036, 0.013830349780619144, -0.012674209661781788 ], [ 0.2311738133430481, -0.0023765999358147383, 0.01709838956594467 ], [ 1.2113441228866577, 0.019049139693379402, -0.019460659474134445 ], [ 1.2183066606521606, -0.0033823701087385416, 0.021297700703144073 ], [ 1.2308927774429321, 0.033926110714673996, -0.02925088070333004 ], [ 1.2342675924301147, -0.023967329412698746, 0.02330883964896202 ], [ 0.2416847050189972, -0.023363860324025154, 0.01696847938001156 ], [ 0.2039298564195633, -0.012062040157616138, 0.0006980299949645996 ], [ 0.1955110877752304, -0.01080385036766529, -0.006153860129415989 ], [ 0.23504549264907837, -0.02549709938466549, 0.009789999574422836 ], [ 1.225083827972412, -0.018048390746116638, 0.012434739619493484 ], [ 1.214176058769226, 0.002168139908462763, 0.018528180196881294 ], [ 1.225211501121521, -0.03550589084625244, 0.00786685012280941 ], [ 1.2075998783111572, -0.0353449285030365, 0.02994324080646038 ] ]
[ [ 161.98098754882812, 0.0070039997808635235, -0.0041069998405873775 ], [ 0.0070039997808635235, 163.53965759277344, -0.00022899999748915434 ], [ -0.0041069998405873775, -0.00022899999748915434, 163.54452514648438 ] ]
true
null
null
null
null
null
1.242299
0.720982
null
CO_9294989333272829021305885
9294989333272829021305885039566623230152235064019141753294597280518651442751797268732740105037769365833576204230877773674751997839703702150495216003324829
13061805190118544973251830432256829941987617060161039373240576887519157943006177279479163501883480721745481386140821978972744492596265547943983889826021780
[ [ 6.351517200469971, 0, 0 ], [ 0, 9.073596000671387, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 1.0893189907073975, 0.004447000101208687, 9.072563171386719 ], [ 1.095911979675293, 0.0008399999933317304, 4.536814212799072 ], [ 1.0895169973373413, 4.5368170738220215, 0.0039079999551177025 ], [ 1.0896079540252686, 4.538485050201416, 4.538321018218994 ], [ 4.2041192054748535, 0.0010379999876022339, 9.071760177612305 ], [ 4.204489231109619, 0.002662000013515353, 4.534114837646484 ], [ 4.203427791595459, 4.54129695892334, 9.073447227478027 ], [ 4.202332973480225, 4.539393901824951, 4.539399147033691 ], [ 1.0891059637069702, 2.264246940612793, 2.2701210975646973 ], [ 1.090667963027954, 2.267409086227417, 6.805120944976807 ], [ 1.0914939641952515, 6.801218032836914, 2.2712860107421875 ], [ 1.0938539505004883, 6.8023529052734375, 6.804628849029541 ], [ 4.201120853424072, 2.2646689414978027, 2.2666380405426025 ], [ 4.204247951507568, 2.2665181159973145, 6.8046488761901855 ], [ 4.2040510177612305, 6.79998779296875, 2.2704660892486572 ], [ 4.204179763793945, 6.804504871368408, 6.80526876449585 ], [ 2.6006898880004883, 9.070178985595703, 2.2626171112060547 ], [ 2.6033079624176025, 9.072430610656738, 6.806845188140869 ], [ 2.6004140377044678, 4.532467842102051, 2.270559072494507 ], [ 2.599376916885376, 4.535919189453125, 6.806056022644043 ], [ 5.714842796325684, 9.06933879852295, 2.27018404006958 ], [ 5.715932846069336, 9.072797775268555, 6.800428867340088 ], [ 5.711528778076172, 4.530123233795166, 2.273271083831787 ], [ 5.712515830993652, 4.539079189300537, 6.803635120391846 ], [ 2.599095106124878, 2.2730278968811035, 9.071386337280273 ], [ 2.603205919265747, 2.2709290981292725, 4.537172794342041 ], [ 2.602962017059326, 6.806511878967285, 0.0015790000325068831 ], [ 2.6021060943603516, 6.8080339431762695, 4.536664009094238 ], [ 5.711994171142578, 2.2714109420776367, 9.072274208068848 ], [ 5.715310096740723, 2.2689108848571777, 4.534830093383789 ], [ 5.715850830078125, 6.810431003570557, 0.0004920000210404396 ], [ 5.7165679931640625, 6.810060024261475, 4.534633159637451 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_2_mp-8635_elastic_B222_dist03_1_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_4481338876867143817153507
4481338876867143817153507393351991308136365899265584754332523518559254321514374115419631607387384281571212795696120392264478890700581336287506047297304446
2025-04-16T18:35:23
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-258.498413
[ [ 3.110438585281372, -1.296068787574768, -0.000001030000021273736 ], [ 3.110412836074829, -1.2960705757141113, -9.799999816095806e-7 ], [ 3.1104228496551514, -1.296068549156189, 0.000005530000180442585 ], [ 3.1104304790496826, -1.2960652112960815, -0.0000031600000056641875 ], [ -0.11355479061603546, -0.05555497109889984, 0.0000025599999844416743 ], [ -0.11354895681142807, -0.055566031485795975, 0.0000021299999843904516 ], [ -0.11355768144130707, -0.05556641146540642, 0.000005769999916083179 ], [ -0.1135636419057846, -0.05557899922132492, 0.0000023699999474047218 ], [ 3.1104161739349365, -1.2960727214813232, -0.00000990999978967011 ], [ 3.1104307174682617, -1.2960716485977173, 0.0000018499999896448571 ], [ 3.1104161739349365, -1.2960562705993652, -0.0000061800001276424155 ], [ 3.1104180812835693, -1.296067714691162, 0.0000017600000319362152 ], [ -0.11356297135353088, -0.05556046962738037, 0.000007210000148916151 ], [ -0.11355877667665482, -0.055567000061273575, 0.0000018900000213761814 ], [ -0.11354280263185501, -0.0555640310049057, 0.0000027999999474559445 ], [ -0.11355262249708176, -0.05556879937648773, 0.000003010000000358559 ], [ 0.11354579776525497, 0.05557138845324516, -0.000006469999789260328 ], [ 0.11354781687259674, 0.05556415021419525, 0.0000013100000160193304 ], [ 0.11355766654014587, 0.055569108575582504, -0.0000045199999476608355 ], [ 0.11356019973754883, 0.05556194856762886, 0.0000022900001113157487 ], [ -3.1104211807250977, 1.2960625886917114, 0.000007220000043162145 ], [ -3.1104378700256348, 1.2960741519927979, 0.0000064599998950143345 ], [ -3.1104066371917725, 1.2960699796676636, 0.000005469999905471923 ], [ -3.11041259765625, 1.2960752248764038, 0.0000020200000108161476 ], [ 0.11355282366275787, 0.05556749179959297, -0.0000052400000640773214 ], [ 0.11356721073389053, 0.05556679889559746, 8.700000080352766e-7 ], [ 0.1135425716638565, 0.05557249113917351, 0.0000015900000107649248 ], [ 0.11355768889188766, 0.05556115135550499, -0.0000025800000003073364 ], [ -3.1104249954223633, 1.29606294631958, 0.00000833000012789853 ], [ -3.110429286956787, 1.2960668802261353, -0.0000023499999315390596 ], [ -3.110442638397217, 1.2960697412490845, 0.000003000000106112566 ], [ -3.1104094982147217, 1.2960702180862427, -0.000005849999979545828 ] ]
[ [ 59.522579193115234, -21.084346771240234, 0.000012000000424450263 ], [ -21.084346771240234, -8.494522094726562, -0.000014999999621068127 ], [ 0.000012000000424450263, -0.000014999999621068127, -14.269818305969238 ] ]
true
null
null
null
null
null
3.369666
1.748034
null
CO_8837871239803821488907827
8837871239803821488907827589842721550772584620394630003162970712770702512806187222471688661017567667241463173034215302948861637949271225260696291230535491
6628443320934170998342067120967343712845939257387042430121358981273722406871554831011303437120732379902215329806719430861718534899746941447088929831885984
[ [ 9.073596000671387, -2.722079038619995, 0 ], [ 0, 9.073596000671387, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 4.536798000335693 ], [ 0, 4.536798000335693, 0 ], [ 0, 4.536798000335693, 4.536798000335693 ], [ 4.536798000335693, 0, 0 ], [ 4.536798000335693, 0, 4.536798000335693 ], [ 4.536798000335693, 4.536798000335693, 0 ], [ 4.536798000335693, 4.536798000335693, 4.536798000335693 ], [ 0, 2.2683990001678467, 2.2683990001678467 ], [ 0, 2.2683990001678467, 6.805196762084961 ], [ 0, 6.805196762084961, 2.2683990001678467 ], [ 0, 6.805196762084961, 6.805196762084961 ], [ 4.536798000335693, 2.2683990001678467, 2.2683990001678467 ], [ 4.536798000335693, 2.2683990001678467, 6.805196762084961 ], [ 4.536798000335693, 6.805196762084961, 2.2683990001678467 ], [ 4.536798000335693, 6.805196762084961, 6.805196762084961 ], [ 2.2683990001678467, 0, 2.2683990001678467 ], [ 2.2683990001678467, 0, 6.805196762084961 ], [ 2.2683990001678467, 4.536798000335693, 2.2683990001678467 ], [ 2.2683990001678467, 4.536798000335693, 6.805196762084961 ], [ 6.805196762084961, 0, 2.2683990001678467 ], [ 6.805196762084961, 0, 6.805196762084961 ], [ 6.805196762084961, 4.536798000335693, 2.2683990001678467 ], [ 6.805196762084961, 4.536798000335693, 6.805196762084961 ], [ 2.2683990001678467, 2.2683990001678467, 0 ], [ 2.2683990001678467, 2.2683990001678467, 4.536798000335693 ], [ 2.2683990001678467, 6.805196762084961, 0 ], [ 2.2683990001678467, 6.805196762084961, 4.536798000335693 ], [ 6.805196762084961, 2.2683990001678467, 0 ], [ 6.805196762084961, 2.2683990001678467, 4.536798000335693 ], [ 6.805196762084961, 6.805196762084961, 0 ], [ 6.805196762084961, 6.805196762084961, 4.536798000335693 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_2_mp-8635_elastic_B222_dist03_7_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_4481757854119561540979258
4481757854119561540979258197725706503645746502752879868648760329728477740550181079306937125433724500147870177225281883460658543924136688163100268724662931
2025-04-16T18:24:08
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-42.616787
[ [ 0.025109929963946342, -0.0061967200599610806, 12.477378845214844 ], [ -0.04403334856033325, 0.011767979711294174, -12.48677921295166 ], [ 0.006733759772032499, 0.003004770027473569, 12.484182357788086 ], [ 0.03117980994284153, -0.02717605046927929, -12.4694185256958 ], [ -0.037493519484996796, 0.027674419805407524, 12.470585823059082 ], [ 0.0010982600506395102, -0.048005908727645874, -12.483025550842285 ], [ -0.016459330916404724, 0.015873190015554428, 12.484163284301758 ], [ 0.033873699605464935, 0.023067129775881767, -12.477092742919922 ] ]
[ [ 28.505815505981445, 0.00032500000088475645, -0.05063999816775322 ], [ 0.00032500000088475645, 28.505950927734375, 0.09269800037145615 ], [ -0.05063999816775322, 0.09269800037145615, 168.21673583984375 ] ]
true
null
null
null
null
null
12.486862
12.479134
null
CO_1329272836218945505081158
13292728362189455050811583629424326120491458635657582955160292205748366245795075233951534101531406838361840520559363449310190480338071032818993787276435383
2663452660393669892977375468206682348633758718412239481633628279022109782802118225782190854793809543351097950565684597979952184059999081101738799772188708
[ [ 3.011323928833008, -5.215765953063965, 0 ], [ 3.011323928833008, 5.215765953063965, 0 ], [ 0, 0, 4.251852989196777 ] ]
[ [ 3.011106014251709, -5.2144880294799805, 0.3734709918498993 ], [ 0.001972000114619732, -0.002056000055745244, 2.6623740196228027 ], [ 4.514657020568848, -2.605820894241333, 0.3750390112400055 ], [ 4.5172038078308105, -2.607490062713623, 2.6638760566711426 ], [ 4.517127990722656, 2.605942964553833, 0.3733089864253998 ], [ 1.5073390007019043, -2.60640811920166, 2.662147045135498 ], [ 3.0124878883361816, 0.0008590000215917826, 0.37452399730682373 ], [ 3.0086989402770996, -0.0020719999447464943, 2.663412094116211 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_4_mp-1056376_elastic_B222_dist03_5_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_4486796993873040596312859
44867969938730405963128595918885853389289172913403086255332545063346025998948031429050808767857664903944933894132383013009865983633765080933166721009936
2025-04-16T15:42:57
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-125.544563
[ [ 0.431684672832489, -0.49711814522743225, 0.8377565145492554 ], [ 0.5054819583892822, 1.3534542322158813, 0.8982529044151306 ], [ 0.596360981464386, 0.2108050435781479, -0.9779800772666931 ], [ 0.31674984097480774, -0.8583146333694458, -0.8185737133026123 ], [ -0.42106863856315613, 0.6366430521011353, 0.9099963307380676 ], [ -0.21589431166648865, 0.803447425365448, 0.31848227977752686 ], [ -1.2150222063064575, 0.48099231719970703, 0.7622562646865845 ], [ -0.4761638939380646, 0.45608237385749817, -0.05280572175979614 ], [ 0.8734419345855713, -1.1441785097122192, 0.026978639885783195 ], [ 0.025550879538059235, -0.46508365869522095, 0.823513388633728 ], [ 0.3152960538864136, -0.296187162399292, -1.3498241901397705 ], [ -0.5326419472694397, -0.5873631238937378, -0.11484403908252716 ], [ 0.27321356534957886, 1.3809216022491455, -0.2822413742542267 ], [ 0.2517179846763611, -0.061620790511369705, 0.3667649030685425 ], [ -0.5291629433631897, 0.19501018524169922, -0.2640588879585266 ], [ -0.1996186524629593, -1.6074600219726562, -1.0837808847427368 ] ]
[ [ -32.53382110595703, -1.0602020025253296, -1.7857919931411743 ], [ -1.0602020025253296, -30.912155151367188, 3.1101300716400146 ], [ -1.7857919931411743, 3.1101300716400146, -30.918577194213867 ] ]
true
null
null
null
null
null
1.948937
1.154552
null
CO_1165043855828368597920248
11650438558283685979202487240038021947500111955925263801954216389693318721851053295817794500382075016853504185269970890055390322876976046910882154076029276
10931131177943774845544855594863136176906684829992059084692259792096272797104159738264375490462683667002446968964752008832676836943757142959591598865727749
[ [ 4.211001873016357, -5.610514163970947, 0 ], [ 4.211001873016357, 5.610514163970947, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.1338850259780884, -1.282729983329773, 3.5487329959869385 ], [ 1.424090027809143, -1.895846962928772, 8.934840202331543 ], [ 2.445173978805542, 2.2750799655914307, 4.370335102081299 ], [ 2.8669610023498535, 2.3817250728607178, 9.350034713745117 ], [ 3.644378900527954, -4.46844482421875, 3.6094861030578613 ], [ 3.511406898498535, -4.535813808441162, 8.750228881835938 ], [ 5.397497177124023, -0.7653120160102844, 3.7966039180755615 ], [ 5.169816017150879, -0.9741939902305603, 9.109408378601074 ], [ 0.858240008354187, 1.063331961631775, 1.1165039539337158 ], [ 1.569074034690857, 0.756862998008728, 6.458442211151123 ], [ 7.092802047729492, -1.5076589584350586, 1.6260099411010742 ], [ 7.476718902587891, -0.8722699880599976, 6.44235897064209 ], [ 3.4157369136810303, -2.2620580196380615, 1.366745948791504 ], [ 3.62138295173645, -2.2988779544830322, 6.103295803070068 ], [ 5.677676200866699, 1.1889400482177734, 1.221964955329895 ], [ 4.944890022277832, 1.9762389659881592, 6.950528144836426 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_elastic_B222_dist03_0_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4486872629509005896909118
4486872629509005896909118648239147728239713714916390055168076873819583982478946118506410903722464082855435245102313700345381667760740168751187180716471558
2025-04-16T18:58:19
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-793.689697
[ [ -0.3699266314506531, 0.20831647515296936, 0.5527711510658264 ], [ -0.17542140185832977, 0.06215308979153633, 0.8277705311775208 ], [ 0.09807101637125015, 1.5413681268692017, -0.04970259964466095 ], [ 0.2561807930469513, 1.7570164203643799, 0.23869259655475616 ], [ -0.08172117918729782, 0.08204962313175201, 0.757958710193634 ], [ -0.3064426779747009, 0.057013221085071564, 0.7233883738517761 ], [ 0.21654723584651947, 1.313267469406128, 0.29105544090270996 ], [ -0.004935150034725666, 1.2633010149002075, 0.3052023649215698 ], [ -0.07574444264173508, -0.06066777929663658, -0.12518535554409027 ], [ -0.12349206209182739, -0.6281386017799377, 0.3100988566875458 ], [ -0.15243008732795715, -0.019595269113779068, -0.16049045324325562 ], [ -0.3328542709350586, 0.4184480607509613, -0.2593674957752228 ], [ 0.1105862483382225, -0.18773247301578522, -0.3686642348766327 ], [ 0.06448332220315933, -0.2582913935184479, -0.25185951590538025 ], [ -0.028488919138908386, 0.0362396314740181, -0.0865725576877594 ], [ -0.07166378200054169, 0.6008127331733704, 0.46936988830566406 ], [ -0.4243544936180115, -0.05848399177193642, -0.46980994939804077 ], [ -0.039566729217767715, -0.31918802857398987, 0.11035194993019104 ], [ -0.28280267119407654, 0.060860130935907364, 0.019910259172320366 ], [ -0.1573106199502945, 0.061180248856544495, 0.3596099317073822 ], [ -0.47193947434425354, 0.06632708013057709, -0.31646841764450073 ], [ -0.33368730545043945, 0.19351181387901306, -0.13361741602420807 ], [ -0.1918884515762329, 0.12651324272155762, 0.024441199377179146 ], [ -0.37790876626968384, 0.0799652487039566, 0.09746240079402924 ], [ -0.22545696794986725, -0.001960929948836565, -0.5639029145240784 ], [ 0.3109266459941864, 0.4023793637752533, -0.506541907787323 ], [ 0.3792414367198944, 0.10503271967172623, 0.3719432055950165 ], [ 0.22344443202018738, 0.2108694165945053, -0.09899914264678955 ], [ 0.16709287464618683, 0.18600502610206604, -0.05790876969695091 ], [ 0.07895234227180481, -0.12337896227836609, -0.08375295251607895 ], [ 0.21700787544250488, 0.09882815182209015, 0.22178605198860168 ], [ 0.570940375328064, -0.06422524154186249, 0.28361719846725464 ], [ -0.00976524967700243, -0.3356378376483917, 0.17673242092132568 ], [ -0.0018476600525900722, -0.4902646839618683, -0.4553196430206299 ], [ 0.08530758321285248, 0.5639108419418335, -0.5010426044464111 ], [ 0.24078939855098724, 0.4772789776325226, -0.5346583724021912 ], [ 0.09504713863134384, -0.6117708086967468, -0.18909147381782532 ], [ -0.004617619793862104, -0.7788509726524353, -0.04686753824353218 ], [ 0.14636696875095367, 0.4355427324771881, -0.5752947926521301 ], [ -0.13767798244953156, 0.3680163621902466, -0.6369044184684753 ], [ 0.16407138109207153, -0.6803026795387268, -0.1725306212902069 ], [ 0.20988072454929352, -0.9660406708717346, -0.3949353098869324 ], [ -0.2353295236825943, 0.5571278929710388, -0.06298468261957169 ], [ -0.15964466333389282, 0.5733579993247986, -0.7012170553207397 ], [ 0.34907254576683044, -0.6696283221244812, 0.032370369881391525 ], [ 0.12797673046588898, -0.6338068842887878, 0.33822211623191833 ], [ 0.12104511260986328, 0.4356152415275574, -0.4430520534515381 ], [ -0.15731526911258698, 0.47412723302841187, -0.33574002981185913 ], [ 0.13627688586711884, 0.030588820576667786, -0.05146856978535652 ], [ -0.21429535746574402, -0.3907700181007385, -0.4689379334449768 ], [ 0.025315510109066963, -0.20660465955734253, -0.37501174211502075 ], [ 0.019913140684366226, 0.3554665148258209, 0.16558365523815155 ], [ -0.17102576792240143, -0.4203222990036011, -0.17492391169071198 ], [ 0.0571938194334507, 0.09748800843954086, -0.10963823646306992 ], [ 0.0015590200200676918, 0.21571753919124603, -0.16439326107501984 ], [ 0.17300641536712646, -0.032567739486694336, -0.01999307982623577 ], [ 0.3293091058731079, 0.16470041871070862, 0.6103946566581726 ], [ 0.3210686445236206, -0.16827456653118134, 0.8491933941841125 ], [ 0.004568169824779034, 1.3444867134094238, -0.08195643872022629 ], [ -0.13367140293121338, 1.6422638893127441, 0.20355179905891418 ], [ 0.4933915138244629, 0.045561570674180984, 0.9497795701026917 ], [ -0.07384742051362991, 0.08969689905643463, 0.9825024604797363 ], [ -0.26215264201164246, 1.3037136793136597, 0.13841624557971954 ], [ -0.07586424052715302, 1.1288416385650635, 0.19191321730613708 ], [ 0.6746207475662231, -0.543786883354187, -0.205474391579628 ], [ 0.2982857823371887, -0.496130108833313, -0.5285077691078186 ], [ -0.05181825906038284, 0.08567587286233902, 0.132778599858284 ], [ -0.013056940399110317, 0.1504971832036972, 0.2521364390850067 ], [ 0.18738946318626404, -0.7814816832542419, -0.3765474855899811 ], [ 0.35400381684303284, -0.48795008659362793, 0.03349209949374199 ], [ -0.08320797979831696, 0.1311829537153244, 0.26330262422561646 ], [ 0.2505544424057007, -0.05262342095375061, -0.03084379993379116 ], [ -0.47377344965934753, -0.5105614066123962, -0.07661644369363785 ], [ -0.14941464364528656, -0.5736782550811768, -0.6588240265846252 ], [ 0.042352061718702316, 0.2695404887199402, -0.18956714868545532 ], [ 0.28636792302131653, 0.23943686485290527, -0.0013960299547761679 ], [ -0.6687453985214233, -0.659788966178894, -0.1488979160785675 ], [ -0.15886566042900085, -0.9242603778839111, -0.6500859260559082 ], [ 0.04271693900227547, 0.04361018165946007, -0.08751512318849564 ], [ -0.23140138387680054, 0.05175340175628662, 0.1879919171333313 ], [ 0.2827743589878082, -0.6564506888389587, 0.30524882674217224 ], [ -0.03612716868519783, -0.6025711894035339, 0.1302502453327179 ], [ -0.2991600036621094, -0.2251497507095337, -0.2580093741416931 ], [ -0.22415292263031006, -0.24450358748435974, -0.07180187851190567 ], [ 0.03799701854586601, -0.8857054710388184, 0.08059348911046982 ], [ -0.0616433210670948, -0.6728079915046692, 0.42802804708480835 ], [ -0.010012740269303322, -0.16527226567268372, -0.13561105728149414 ], [ -0.11620297282934189, 0.09716018289327621, -0.4448642134666443 ], [ -0.161464124917984, -0.9721910953521729, 0.4865811765193939 ], [ -0.20550636947155, -1.0103771686553955, 0.6761558055877686 ], [ 0.021230749785900116, -0.37000977993011475, 0.057003770023584366 ], [ 0.2975213825702667, -0.13565906882286072, -0.3663867115974426 ], [ -0.23757973313331604, -0.6624049544334412, 0.3152369558811188 ], [ 0.097118079662323, -0.876379132270813, 0.42322173714637756 ], [ 0.5125755667686462, -0.0371972918510437, -0.1189538985490799 ], [ -0.1328403651714325, 0.3495365083217621, 0.0025016400031745434 ] ]
[ [ 15.811128616333008, -0.5544949769973755, -0.3415890038013458 ], [ -0.5544949769973755, 35.851478576660156, 2.5213820934295654 ], [ -0.3415890038013458, 2.5213820934295654, 36.34797286987305 ] ]
true
null
null
null
null
null
1.791566
0.646877
null
CO_1139412317778309149530063
11394123177783091495300630163457061824367304105801774547728437858360422978609384534812911534173664904967982387368344608034437508507137791196321803992268773
11726088850684307480963509712811025435521518067791435820241982458625141025678071507680367558591949344944905108923278595052125237843397319572192165992710633
[ [ 10.99973201751709, 0, 0 ], [ 0, 12.400908470153809, -3.7202720642089844 ], [ 0, 0, 16.64047622680664 ] ]
[ [ 2.874540090560913, 1.5603070259094238, -0.1877010017633438 ], [ 2.8914859294891357, 1.5375449657440186, 8.096623420715332 ], [ 2.7014739513397217, 7.576387882232666, 0.08506999909877777 ], [ 2.634291887283325, 7.507905006408691, 8.353922843933105 ], [ 8.324999809265137, 1.5820740461349487, -0.19896399974822998 ], [ 8.419755935668945, 1.613415002822876, 8.100323677062988 ], [ 8.212571144104004, 7.584780216217041, -0.025061000138521194 ], [ 8.213310241699219, 7.56328010559082, 8.322627067565918 ], [ 2.729433059692383, 4.655900001525879, -0.006697999779134989 ], [ 2.7614450454711914, 4.662468910217285, 8.25587272644043 ], [ 3.1436829566955566, 10.463350296020508, 0.10809099674224854 ], [ 3.2141120433807373, 10.383281707763672, 8.487025260925293 ], [ 8.258967399597168, 4.6488471031188965, 0.01953599974513054 ], [ 8.253090858459473, 4.668726921081543, 8.315632820129395 ], [ 8.568066596984863, 10.443425178527832, 0.15637899935245514 ], [ 8.50786018371582, 10.391611099243164, 8.387276649475098 ], [ 2.320420026779175, 3.135025978088379, 5.57710599899292 ], [ 2.2529540061950684, 3.1584808826446533, 13.872574806213379 ], [ 2.575098991394043, 9.471776962280273, 5.748721122741699 ], [ 2.6104960441589355, 9.430541038513184, -2.647408962249756 ], [ 7.806692123413086, 3.1281869411468506, 5.59719181060791 ], [ 7.76700496673584, 3.111409902572632, 13.893467903137207 ], [ 8.083539009094238, 9.40455436706543, 5.665359020233154 ], [ 8.149903297424316, 9.529989242553711, -2.646212100982666 ], [ 0.5221859812736511, 3.1767120361328125, 1.4829909801483154 ], [ 0.474357008934021, 3.094938039779663, 9.772422790527344 ], [ 0.13787299394607544, 9.511425018310547, 1.504958987236023 ], [ 0.1886640042066574, 9.536584854125977, 9.851807594299316 ], [ 5.988712787628174, 3.076085090637207, 1.4012119770050049 ], [ 5.994941234588623, 3.152308940887451, 9.731181144714355 ], [ 5.6579508781433105, 9.511301040649414, 1.5535930395126343 ], [ 5.627644062042236, 9.447941780090332, 9.87120532989502 ], [ 3.2658309936523438, 3.2549428939819336, 2.5869109630584717 ], [ 3.237596035003662, 3.238231897354126, 10.989187240600586 ], [ 2.818492889404297, 8.983004570007324, 2.9558260440826416 ], [ 2.829035997390747, 8.897436141967773, 11.264921188354492 ], [ 8.714895248413086, 3.2679660320281982, 2.6765239238739014 ], [ 8.745421409606934, 3.3091559410095215, 10.975442886352539 ], [ 8.341879844665527, 8.949929237365723, 2.9314160346984863 ], [ 8.397672653198242, 8.926480293273926, 11.249738693237305 ], [ 5.019773960113525, 3.2890570163726807, 6.820437908172607 ], [ 4.970245838165283, 3.3357369899749756, 15.191826820373535 ], [ 5.434391021728516, 8.866106033325195, 7.044435024261475 ], [ 5.450588226318359, 8.886547088623047, -1.172516942024231 ], [ 10.516486167907715, 3.3133931159973145, 6.779542922973633 ], [ 10.495064735412598, 3.305150032043457, 15.087169647216797 ], [ 10.863271713256836, 8.971693992614746, 7.111347198486328 ], [ 10.952949523925781, 9.007734298706055, -1.2582930326461792 ], [ 10.979787826538086, 4.653660774230957, 4.136107921600342 ], [ 0.02123199962079525, 4.678071975708008, 12.512923240661621 ], [ 10.661140441894531, 10.47889518737793, 4.340534210205078 ], [ 10.74431324005127, 10.42552375793457, 12.59472942352295 ], [ 5.518097877502441, 4.657419204711914, 4.137816905975342 ], [ 5.465641021728516, 4.620082855224609, 12.469223976135254 ], [ 5.159479141235352, 10.428726196289062, 4.358161926269531 ], [ 5.134954929351807, 10.43574047088623, 12.635602951049805 ], [ 10.884101867675781, 1.5349630117416382, 3.9751360416412354 ], [ 10.83953857421875, 1.572234034538269, 12.276076316833496 ], [ 0.02115599997341633, 7.599853038787842, 4.229298114776611 ], [ 0.07479500025510788, 7.561633110046387, 12.504304885864258 ], [ 5.370756149291992, 1.560021996498108, 3.939004898071289 ], [ 5.421152114868164, 1.545436978340149, 12.279350280761719 ], [ 5.550238132476807, 7.569035053253174, 4.1662421226501465 ], [ 5.5626301765441895, 7.563618183135986, 12.507896423339844 ], [ 4.854072093963623, 0.2071319967508316, 1.4983500242233276 ], [ 4.9044671058654785, 0.23617100715637207, 9.872939109802246 ], [ 5.055790901184082, 6.160438060760498, 1.4361640214920044 ], [ 5.058312892913818, 6.170657157897949, 9.751209259033203 ], [ 10.413146018981934, 0.3188309967517853, 1.455145001411438 ], [ 10.413995742797852, 0.2610909938812256, 9.759492874145508 ], [ 10.556958198547363, 6.205944061279297, 1.4527159929275513 ], [ 10.533817291259766, 6.204624176025391, 9.810172080993652 ], [ 3.35958194732666, 0.24050499498844147, 5.591067790985107 ], [ 3.2772419452667236, 0.213127002120018, 14.00428581237793 ], [ 3.180675983428955, 6.147648811340332, 5.622125148773193 ], [ 3.1622209548950195, 6.147346019744873, 13.971658706665039 ], [ 8.867572784423828, 0.2606399953365326, 5.644557952880859 ], [ 8.78886890411377, 0.24877700209617615, 13.997079849243164 ], [ 8.668510437011719, 6.160114765167236, 5.601471900939941 ], [ 8.716584205627441, 6.182034015655518, 13.90574836730957 ], [ 0.5670999884605408, 0.4745649993419647, 6.652577877044678 ], [ 0.5324100255966187, 0.515209972858429, 15.004453659057617 ], [ 0.44862601161003113, 6.081134796142578, 6.884771823883057 ], [ 0.46711501479148865, 6.105629920959473, -1.4351099729537964 ], [ 6.068257808685303, 0.5067340135574341, 6.735978126525879 ], [ 6.016952037811279, 0.4849480092525482, 14.968594551086426 ], [ 5.947181224822998, 6.031991958618164, 6.854404926300049 ], [ 5.981949806213379, 6.013306140899658, -1.4180339574813843 ], [ 2.1634979248046875, 0.48284199833869934, 2.4525129795074463 ], [ 2.170865058898926, 0.45307600498199463, 10.773409843444824 ], [ 2.2852540016174316, 6.085753917694092, 2.709381103515625 ], [ 2.2800960540771484, 6.006711006164551, 11.067381858825684 ], [ 7.701664924621582, 0.4485290050506592, 2.479820966720581 ], [ 7.695682048797607, 0.5214499831199646, 10.743612289428711 ], [ 7.734939098358154, 6.057332992553711, 2.6786389350891113 ], [ 7.78341007232666, 5.993977069854736, 11.014653205871582 ] ]
[ true, true, true ]
Zr96
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
96
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_1_mp-1077723_elastic_B222_dist03_9_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8018/MD_2978268964833510307558018.json
null
{"materials-project-id": "mp-1077723", "hash": "2978268964833510307558018165451815669660862885093647563418774150216007238116466564434899240502680071669631246137311293660883876635781766541306709304579310", "id": "MD_2978268964833510307558018"}
{"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_4496202624082681635306188
4496202624082681635306188073908617835394718604613171967064112939284949908236329714048344906790944610128792116493977401699532370260991884515668130963202321
2025-04-16T18:56:50
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-139.750504
[ [ -0.8282835483551025, 0.43279358744621277, -0.47065359354019165 ], [ 0.04598969966173172, -0.33193886280059814, -0.20181292295455933 ], [ 0.293246328830719, 1.013206958770752, 1.2205934524536133 ], [ 0.05086502060294151, 0.2409076988697052, 0.20517778396606445 ], [ -0.6545937061309814, -1.4028449058532715, 0.18806803226470947 ], [ 0.6573965549468994, 0.16037803888320923, -1.7651346921920776 ], [ 0.5474191904067993, -0.06494779884815216, 0.6264623403549194 ], [ -0.3239482641220093, 0.3115256726741791, -0.5885457992553711 ], [ -0.20645159482955933, 0.12318409234285355, -0.21515673398971558 ], [ -0.8584434986114502, -0.08776836097240448, 0.20914846658706665 ], [ 0.12241823971271515, 0.5134081840515137, -0.43937498331069946 ], [ 1.120909571647644, -0.34014949202537537, 0.2371794879436493 ], [ 0.09678585082292557, -0.833294153213501, 0.20210200548171997 ], [ -0.23426884412765503, -0.06489098072052002, -0.20731982588768005 ], [ 0.07669681310653687, -0.1691340059041977, 0.7358076572418213 ], [ -0.1323423832654953, 0.38977158069610596, -0.4826332926750183 ], [ 0.22655168175697327, 0.1096593514084816, 0.7462087273597717 ] ]
[ [ 16.60428810119629, -0.6635230183601379, 0.3689199984073639 ], [ -0.6635230183601379, 14.506091117858887, 0.21524100005626678 ], [ 0.3689199984073639, 0.21524100005626678, 26.228870391845703 ] ]
true
null
null
null
null
null
1.890395
0.873625
null
CO_1083599671243134486478163
10835996712431344864781636383287790988651408814378167486613165885501239425170340808589688802811468630858375928417265976009718258149779486564535670911628115
11331100263202579939953155787183418820985489194934952050344477202913394830120788632202518314101048815412989410194673714172287660870724332138275042300686023
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ -3.0828590393066406, 5.521525859832764, 0.238086998462677 ], [ -0.04672300070524216, 1.8693130016326904, 2.6859700679779053 ], [ 3.516282081604004, 0.15961100161075592, 9.591849327087402 ], [ 3.2681100368499756, 1.821073055267334, 2.204896926879883 ], [ 4.826218128204346, 2.7893528938293457, 9.910780906677246 ], [ -2.2878220081329346, 4.528206825256348, 3.6368930339813232 ], [ 1.4790849685668945, 2.835413932800293, 10.105979919433594 ], [ 1.6628470420837402, 4.779776096343994, 2.7079670429229736 ], [ 6.34239387512207, 0.13230900466442108, 5.565380096435547 ], [ 0.09861200302839279, 1.8298540115356445, 7.74238920211792 ], [ -0.023659000173211098, 5.5482177734375, 5.1664228439331055 ], [ 3.0301029682159424, 1.9885179996490479, 7.381824970245361 ], [ -1.5247950553894043, 2.7497000694274902, 5.30542516708374 ], [ -1.5777970552444458, 4.6545281410217285, 7.7538838386535645 ], [ 1.6877830028533936, 2.825695037841797, 4.87599515914917 ], [ 1.6871269941329956, 4.528329849243164, 7.664693832397461 ], [ -0.7402369976043701, 4.475261211395264, 1.3935610055923462 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_0_mp-131_interstitials_HCP2_interOhB_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4496622184128207157650313
4496622184128207157650313749345081170298036075739901992003395729712345112032537424716422672251056533505310645490272348133375619134164271513897825477982623
2025-04-16T16:30:40
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-120.521942
[ [ 3.5794825553894043, 2.488530397415161, -3.501967430114746 ], [ 3.107045888900757, 2.350836753845215, -3.2304329872131348 ], [ 0.04392798990011215, 0.7900300025939941, 0.41020435094833374 ], [ -0.005155690014362335, 0.8632926344871521, 0.43897852301597595 ], [ 0.014929509721696377, 4.3087897300720215, -7.042304515838623 ], [ -0.3601152300834656, 4.321339130401611, -7.1934919357299805 ], [ -3.479588508605957, 2.4596521854400635, -3.3904592990875244 ], [ -3.18135666847229, 2.5482234954833984, -3.3782105445861816 ], [ 3.7277698516845703, -2.6533079147338867, 3.571636915206909 ], [ 3.4670279026031494, -2.3266913890838623, 3.4259188175201416 ], [ 0.1209646612405777, -4.163032531738281, 6.860199928283691 ], [ -0.27516594529151917, -4.440911769866943, 7.232978343963623 ], [ -0.01996438018977642, -0.8539909720420837, -0.3458104133605957 ], [ 0.0006363199790939689, -0.8734439015388489, -0.508669912815094 ], [ -3.3847460746765137, -2.384927272796631, 3.3547632694244385 ], [ -3.3557369709014893, -2.4343295097351074, 3.296621322631836 ] ]
[ [ 43.450279235839844, -0.6825109720230103, 0.2078309953212738 ], [ -0.6825109720230103, 17.017913818359375, -30.763235092163086 ], [ 0.2078309953212738, -30.763235092163086, 31.581987380981445 ] ]
true
null
null
null
null
null
8.49196
5.01179
null
CO_6394849204039555611778447
6394849204039555611778447171570594132526836133320826931892032007952417348351487593586153729052565647623925905816164605606181649301701713406072734013289024
9363924338507130344427341851992067151202239709861560604780961466777316808389760806668773371994171004594864686794067447833547954228094137104482628530085652
[ [ 3.1860439777374268, -5.518392086029053, -1.6555180549621582 ], [ 3.1860439777374268, 5.518392086029053, 1.6555180549621582 ], [ 0, 0, 10.414837837219238 ] ]
[ [ 1.631469964981079, -0.8828539848327637, 3.8627090454101562 ], [ 1.6469860076904297, -0.9077519774436951, 9.082013130187988 ], [ 3.166248083114624, 1.8681670427322388, 3.918095111846924 ], [ 3.182426929473877, 1.858046054840088, 9.122814178466797 ], [ 3.191685914993286, -3.6453299522399902, 3.8354010581970215 ], [ 3.1984729766845703, -3.618835926055908, 9.03907299041748 ], [ 4.747468948364258, -0.8881009817123413, 3.8752779960632324 ], [ 4.721175193786621, -0.9084709882736206, 9.089512825012207 ], [ 1.615218997001648, 0.8908370137214661, 1.3303890228271484 ], [ 1.6166709661483765, 0.8565869927406311, 6.542181015014648 ], [ 3.181999921798706, 3.6281840801239014, 1.3727869987487793 ], [ 3.201625108718872, 3.64603590965271, 6.57138204574585 ], [ 3.1950159072875977, -1.858451008796692, 1.287240982055664 ], [ 3.1961491107940674, -1.8512619733810425, 6.504889965057373 ], [ 4.756227016448975, 0.8869540095329285, 1.3276809453964233 ], [ 4.727889060974121, 0.9262449741363525, 6.557257175445557 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_3_mp-41_elastic_B222_dist03_8_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4498180381927053053902460
4498180381927053053902460365576027550602844278741681100716535025365075949399924883198425217118402318309686473472734644098467987983281349427390084076430104
2025-04-16T21:44:51
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-123.961922
[ [ 0.11448471248149872, -0.2528578042984009, -0.18563300371170044 ], [ -0.6903396248817444, -0.8407869935035706, -0.4695732891559601 ], [ -0.6611188054084778, 0.424780935049057, -0.41028741002082825 ], [ 0.5257782936096191, 0.4243021011352539, 0.1345602571964264 ], [ -0.6487732529640198, -0.3660687208175659, 0.09504076838493347 ], [ -1.0495586395263672, -0.8223424553871155, -0.12894560396671295 ], [ 0.5790459513664246, -0.5579341650009155, 0.5276210308074951 ], [ -0.43565359711647034, 0.5220241546630859, -0.634231448173523 ], [ 0.6090018153190613, -0.2286633402109146, 0.35464951395988464 ], [ -0.17587700486183167, 0.31731802225112915, -0.1123705580830574 ], [ -0.34551483392715454, 0.0476502887904644, -0.5707376003265381 ], [ 0.3836940824985504, 0.45603886246681213, 0.04217668995261192 ], [ 0.13461191952228546, 0.5677834153175354, 0.7479467988014221 ], [ 0.44082576036453247, 0.2290341556072235, 0.14976154267787933 ], [ 1.2194530963897705, 0.07980254292488098, 0.46007251739501953 ] ]
[ [ -3.790843963623047, 1.1079540252685547, 3.602720022201538 ], [ 1.1079540252685547, -2.8944311141967773, -0.8448299765586853 ], [ 3.602720022201538, -0.8448299765586853, -4.636990070343018 ] ]
true
null
null
null
null
null
1.33957
0.815777
null
CO_7562132939590233074694002
7562132939590233074694002989809459685739986857886082488805164218427796938261034126522738752106507415906905285258940702200988748119506132182874097814626219
3641409055367046086802616175811767399776217051002521583652172124431938203707595874087529479029744738160965146650496828415660135668855153248923791354637738
[ [ 7.166547775268555, 0, 0 ], [ 0, 7.166547775268555, 0 ], [ 0, 0, 7.166547775268555 ] ]
[ [ 0.07565099745988846, 0.20918799936771393, 3.552001953125 ], [ 0.06788100302219391, 3.7115259170532227, 0.18882900476455688 ], [ 0.2263440042734146, 3.5231969356536865, 3.928144931793213 ], [ 3.4758028984069824, 6.997319221496582, 0.06185600161552429 ], [ 3.7396950721740723, 0.15063099563121796, 3.677608013153076 ], [ 4.014742851257324, 3.791973114013672, 0.005371999926865101 ], [ 3.4916439056396484, 3.939923048019409, 3.6607320308685303 ], [ 2.066831111907959, 1.9151140451431274, 1.9803940057754517 ], [ 1.7442729473114014, 1.766487956047058, 5.562018871307373 ], [ 1.8390339612960815, 5.192676067352295, 1.9043699502944946 ], [ 1.522784948348999, 5.745616912841797, 5.810547828674316 ], [ 5.232223987579346, 1.7676390409469604, 1.7710720300674438 ], [ 5.701398849487305, 1.4284900426864624, 5.650004863739014 ], [ 5.5914740562438965, 5.7386651039123535, 1.5836529731750488 ], [ 5.333131790161133, 5.5295867919921875, 5.251198768615723 ] ]
[ true, true, true ]
Zr15
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
15
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_3_mp-41_vacancies_Vac_0_161" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4502319951783750369458384
45023199517837503694583847580890542704537453719755538699450436775241008818622132207023815325530592308590075758375378235500926692469085642312553918953960
2025-04-16T21:30:02
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-138.655869
[ [ -0.32499048113822937, 0.8522780537605286, -0.2613309621810913 ], [ 2.307535171508789, -0.3627135455608368, -0.7665600180625916 ], [ 0.32109394669532776, -0.17309577763080597, -0.6252924203872681 ], [ 0.47857218980789185, 0.051051460206508636, -0.7220929265022278 ], [ 0.9349238276481628, -0.8725935816764832, -0.43607744574546814 ], [ -0.6459378004074097, 0.2354593127965927, -0.297933965921402 ], [ -0.9221614003181458, 0.05616163834929466, -0.17226721346378326 ], [ -0.1213710829615593, -0.7752142548561096, 0.3935973048210144 ], [ 0.08887206763029099, 0.638634204864502, 0.6318636536598206 ], [ 0.1885930448770523, -0.3341233432292938, 0.6711964011192322 ], [ -0.1407179832458496, 0.20858563482761383, 0.39947402477264404 ], [ -0.2990858256816864, 0.7160394787788391, -0.11552952229976654 ], [ -0.2684183716773987, -0.08505982160568237, 0.8245795369148254 ], [ 0.6595237255096436, 0.7784043550491333, -1.3397077322006226 ], [ -0.029658280313014984, 0.2534271776676178, 0.009338620118796825 ], [ -2.3719115257263184, 0.17786842584609985, -0.78441321849823 ], [ 0.1451379656791687, -1.365099549293518, 2.591114044189453 ] ]
[ [ 18.230709075927734, 0.10026499629020691, -0.8014540076255798 ], [ 0.10026499629020691, 15.534003257751465, -0.6515939831733704 ], [ -0.8014540076255798, -0.6515939831733704, 28.43410873413086 ] ]
true
null
null
null
null
null
2.932309
1.182184
null
CO_1508834555604691956618867
150883455560469195661886733382789221299579327290880557271022782740056918745412714365415399009708764854108130584587083118749145197501373270504728486813632
3159533848820218206443883447425456479632219482553771873277426702763157600768235481969034589768105161572753808896741990958741227178833877210392100935869229
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 0.18276700377464294, 1.8349610567092896, 2.6284260749816895 ], [ 3.0144400596618652, 0.25865599513053894, 0.1397709995508194 ], [ 3.1637051105499268, 2.0257411003112793, 2.730739116668701 ], [ 4.874630928039551, 2.6294848918914795, 0.3407079875469208 ], [ -1.4656399488449097, 4.6642680168151855, 3.1726510524749756 ], [ 1.7360520362854004, 2.958656072616577, 10.223212242126465 ], [ 1.6793299913406372, 4.804412841796875, 2.5536720752716064 ], [ 3.0872690677642822, 5.531706809997559, 5.085852146148682 ], [ 0.14130400121212006, 1.9877389669418335, 7.165143966674805 ], [ 0.025831999257206917, 5.45744514465332, 5.210159778594971 ], [ 3.3737640380859375, 1.6377899646759033, 7.662928104400635 ], [ 4.818398952484131, 2.5684380531311035, 5.1514739990234375 ], [ -1.6313810348510742, 4.539302825927734, 7.69758415222168 ], [ 1.6579500436782837, 2.583375930786133, 5.08966588973999 ], [ 1.6526440382003784, 4.366199016571045, 7.489671230316162 ], [ -2.4579250812530518, 5.099153995513916, 0.9249770045280457 ], [ 5.913858890533447, 0.681555986404419, 9.085368156433105 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_interstitials_HCP2_dbB_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4502618618285846345451057
4502618618285846345451057107786681977471553884585733957464614439579623367112244119306790010474890807324889974011558845797965249916233887934759658871164209
2025-04-17T18:26:41
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-136.231979
[ [ 0.06878603249788284, -0.09956634044647217, 0.007206229958683252 ], [ -0.15097245573997498, 0.05966515839099884, 0.009466860443353653 ], [ 0.11407727748155594, -0.12987202405929565, -0.04246735945343971 ], [ -0.019967099651694298, -0.059047531336545944, -0.08491139858961105 ], [ -0.10876726359128952, 0.09688448905944824, 0.044051818549633026 ], [ -0.12252137809991837, -0.19610659778118134, 0.10018719732761383 ], [ -0.08167943358421326, 0.0892850011587143, 0.039463140070438385 ], [ 0.1715242862701416, 0.18492816388607025, -0.057516809552907944 ], [ 0.20277707278728485, -0.020429709926247597, -0.022111089900135994 ], [ 0.1075194776058197, 0.24724966287612915, -0.0038831799756735563 ], [ 0.07358101010322571, -0.03890762850642204, -0.030658740550279617 ], [ -0.18319016695022583, -0.04648252949118614, 0.05707589164376259 ], [ -0.027317719534039497, 0.07193700224161148, 0.07864605635404587 ], [ 0.055458009243011475, -0.0011883500264957547, -0.07530000060796738 ], [ -0.13585223257541656, 0.02755958028137684, 0.052264440804719925 ], [ 0.03654991090297699, -0.18591554462909698, -0.07163070887327194 ] ]
[ [ 5.287446975708008, -0.13495799899101257, 0.40980398654937744 ], [ -0.13495799899101257, 5.705151081085205, -0.00009300000237999484 ], [ 0.40980398654937744, -0.00009300000237999484, 0.6063140034675598 ] ]
true
null
null
null
null
null
0.269644
0.167023
null
CO_1292445527899408687035308
12924455278994086870353083653291495275681117759154933012225923301928231729192866733000911305607497968992907652382288958240151960166788650321288509920842795
4067951194537555603034514230339354096784881221568521571790831818025859500445150319432960172672274321348196655723715416898007542398820878433690707485837228
[ [ 3.1860439777374268, -5.518392086029053, 0 ], [ 3.1860439777374268, 5.518392086029053, 0 ], [ 3.124450922012329, 0, 10.414837837219238 ] ]
[ [ 4.779221057891846, 4.6116509437561035, 3.894592046737671 ], [ 7.983463764190674, -0.93060702085495, 9.1123046875 ], [ 3.166037082672119, 1.8627849817276, 3.9158670902252197 ], [ 6.368442058563232, -3.6660048961639404, 9.120479583740234 ], [ 6.377778053283691, 1.829874038696289, 3.8994319438934326 ], [ 6.386654853820801, 1.8559819459915161, 9.103752136230469 ], [ 4.78499698638916, -0.9115620255470276, 3.90643310546875 ], [ 4.757286071777344, -0.932217001914978, 9.120525360107422 ], [ 1.576253056526184, 0.9154589772224426, 1.2981410026550293 ], [ 4.765192031860352, -4.638694763183594, 6.510767936706543 ], [ 3.181272029876709, 3.670470952987671, 1.3099730014801025 ], [ 6.389138221740723, -1.8283339738845825, 6.506403923034668 ], [ 3.195158004760742, -1.8528200387954712, 1.2892420291900635 ], [ 3.1962080001831055, -1.845533013343811, 6.507491111755371 ], [ 4.793199062347412, 0.9100289940834045, 1.2968080043792725 ], [ 4.764782905578613, 0.9495229721069336, 6.526490211486816 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_3_mp-41_elastic_B222_dist03_10_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4504643888805000113163340
4504643888805000113163340166788473022488802788687662487794725743863434870339289609180800674002770613776116538631082608708918148272819625879814434524006792
2025-04-16T21:57:13
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-106.835274
[ [ 9.45220947265625, -0.8502901196479797, -1.2314177751541138 ], [ 11.226827621459961, -0.5809252262115479, 0.04809531942009926 ], [ -1.718083381652832, -0.7249559760093689, 0.2737421989440918 ], [ -0.9159858226776123, -0.35052552819252014, 0.04751187935471535 ], [ 1.6491358280181885, -0.8707085251808167, -0.10873789340257645 ], [ 1.139829158782959, -0.9974521994590759, 0.09793446213006973 ], [ -9.124159812927246, -0.3452141582965851, 1.5321638584136963 ], [ -11.31978988647461, -0.9131088256835938, -0.10227545350790024 ], [ 9.046219825744629, 1.2971173524856567, -0.3583422601222992 ], [ 9.786595344543457, -0.034743230789899826, -0.9755833148956299 ], [ -1.1593579053878784, 0.7803629040718079, -0.33441925048828125 ], [ 0.5966334342956543, 0.8075942993164062, 0.2525142431259155 ], [ 0.86394202709198, 0.2794044315814972, 0.15735077857971191 ], [ -0.452943354845047, 0.5701788067817688, -0.3541829288005829 ], [ -8.756362915039062, 0.48840412497520447, 0.3132998049259186 ], [ -10.31490421295166, 1.4448797702789307, 0.7422877550125122 ] ]
[ [ 230.9375762939453, -1.7298380136489868, -4.156443119049072 ], [ -1.7298380136489868, 56.688873291015625, 0.36160799860954285 ], [ -4.156443119049072, 0.36160799860954285, 55.74116134643555 ] ]
true
null
null
null
null
null
11.357019
5.630119
null
CO_8925826328257627749929877
8925826328257627749929877170852867577238635764751924849943681460567165085506005904471604722353147536118685014135791529650276143228467750585971540700196624
6610770321322693780524219540406895377562829948313014602668570082024906072536397338632991127493148247611664515978336296043693065083039196345628357324221264
[ [ 2.2674620151519775, -5.610514163970947, 0 ], [ 2.2674620151519775, 5.610514163970947, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.9714510440826416, -0.6475740075111389, 3.704195976257324 ], [ 1.977112054824829, -0.6150569915771484, 9.10708236694336 ], [ 3.2699999809265137, 2.0679240226745605, 3.841900110244751 ], [ 3.251744031906128, 2.162156105041504, 9.114413261413574 ], [ 0.9493860006332397, 2.306020975112915, 3.904387950897217 ], [ 0.9519609808921814, 2.2321689128875732, 8.995139122009277 ], [ 2.2344629764556885, 5.015764236450195, 4.046064853668213 ], [ 2.2405591011047363, 4.991135120391846, 8.998560905456543 ], [ 1.9916319847106934, 0.6475160121917725, 1.275884985923767 ], [ 1.977952003479004, 0.5102090239524841, 6.356191158294678 ], [ 0.9930539727210999, -2.214646100997925, 1.379052996635437 ], [ 0.9482229948043823, -2.304194927215576, 6.422354221343994 ], [ 3.2284889221191406, -2.1634368896484375, 1.2029000520706177 ], [ 3.2421751022338867, -2.06734299659729, 6.523112773895264 ], [ 2.2109930515289307, -5.040339946746826, 1.3112850189208984 ], [ 2.2488319873809814, -4.88030481338501, 6.572994232177734 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_elastic_B222_dist03_1_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4523185562301690573505498
4523185562301690573505498353938505667529573986332609248293282747106440357676708816168618557229192744500137752672409875550668994971282906502851815355603541
2025-04-16T16:09:45
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-139.366653
[ [ -1.2535860538482666, 0.02390100061893463, 0.1130639985203743 ], [ -0.8984659910202026, 1.174136996269226, -1.7668349742889404 ], [ 1.4305989742279053, -0.08081900328397751, -0.29487401247024536 ], [ 0.6745420098304749, 0.2774580121040344, -0.7848060131072998 ], [ -0.1368750035762787, -0.05069899931550026, -0.38994699716567993 ], [ 0.1309099942445755, -0.9799910187721252, 0.4212529957294464 ], [ 0.6235700249671936, -0.34467700123786926, -0.30775800347328186 ], [ 0.2449759989976883, 0.24632300436496735, 0.41696301102638245 ], [ 0.024726999923586845, -0.7248769998550415, 1.1456600427627563 ], [ 0.4774009883403778, 0.08310099691152573, -0.7675700187683105 ], [ -0.29101699590682983, -0.29714399576187134, -1.1227439641952515 ], [ 0.28729501366615295, 0.5574129819869995, 0.19151000678539276 ], [ -0.3749080002307892, 0.77674800157547, 0.9810659885406494 ], [ 0.08974400162696838, -0.3420569896697998, 0.43675199151039124 ], [ 0.2540839910507202, 0.49829500913619995, 0.8905590176582336 ], [ -0.29404398798942566, -0.05374300107359886, -0.11359799653291702 ], [ -0.989022970199585, -0.763418972492218, 0.9513790011405945 ] ]
[ [ 23.201608657836914, -1.816074013710022, 1.256473183631897 ], [ -1.816074013710022, 15.52131462097168, 1.1893020868301392 ], [ 1.256473183631897, 1.1893020868301392, 22.01198387145996 ] ]
true
null
null
null
null
null
2.303811
1.049038
null
CO_3870477330056859718918611
3870477330056859718918611038440989954275873274114486758009650928922379272114107321124649798031526522696583203661386174277789651770076412915691968192638215
3630410488909059625634096227524030640548856148630908114307743980632471580394242536166136643538109752101067670055554799999719251223326981490280088195853487
[ [ 6.465776443481445, 0, 0 ], [ -3.2328882217407227, 5.599526405334473, 0 ], [ 0, 0, 10.296828269958496 ] ]
[ [ 0.2223300039768219, 5.579269886016846, 0.25839999318122864 ], [ 3.68245005607605, 1.4198299646377563, 3.1007800102233887 ], [ 6.3833699226379395, 0.037470001727342606, 10.276470184326172 ], [ 0.26208001375198364, 1.6656399965286255, 2.741029977798462 ], [ 0.8198699951171875, 2.9415600299835205, 9.42870044708252 ], [ 1.747189998626709, 4.707019805908203, 2.7899200916290283 ], [ -1.4410099983215332, 2.6059200763702393, 0.34376999735832214 ], [ -1.6358000040054321, 4.409210205078125, 2.6775999069213867 ], [ -0.027499999850988388, 5.3257598876953125, 5.209320068359375 ], [ 3.0952000617980957, 1.7336599826812744, 8.081700325012207 ], [ -3.020620107650757, 5.3151397705078125, 5.289519786834717 ], [ -0.19707000255584717, 1.4461300373077393, 7.524360179901123 ], [ 1.7962900400161743, 2.4997899532318115, 5.0654401779174805 ], [ 1.5897400379180908, 4.634500026702881, 7.4691901206970215 ], [ 4.973629951477051, 2.4544100761413574, 5.265270233154297 ], [ -1.488360047340393, 4.429009914398193, 7.908840179443359 ], [ 2.6441900730133057, 2.9375, 0.8988800048828125 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_0_mp-131_interstitials_HCP2_interTd_550_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0539/MD_1265425156488878603940539.json
null
{"materials-project-id": "mp-131", "temperature": 550, "hash": "12654251564888786039405393972366826321445193279400238507268696998651912619981476469644924782583231457744109052954112659783220566657370701753957416316652277", "id": "MD_1265425156488878603940539"}
{"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_4528763165345303542363829
4528763165345303542363829164321334060154370469706670973372624436104626905712303718278139336675186188374993614963065476872856244908852638014174377031704307
2025-04-16T15:45:08
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-134.047775
[ [ -0.016532359644770622, -0.20933440327644348, -1.358117699623108 ], [ 0.11072803288698196, 8.506991386413574, 0.482324481010437 ], [ 0.14162443578243256, -0.03281436860561371, -0.5947324633598328 ], [ 0.28983622789382935, 0.08635231852531433, -0.1158878281712532 ], [ -0.038745470345020294, 0.19321398437023163, -0.33121246099472046 ], [ 7.505077838897705, -4.113204002380371, 0.567444384098053 ], [ -0.08342455327510834, 0.06199818104505539, -0.5637940168380737 ], [ -7.006220817565918, -3.8170714378356934, 0.551684558391571 ], [ 0.18732258677482605, -0.1860278844833374, 0.9514335989952087 ], [ 0.3453591465950012, 0.3263069689273834, -0.15457263588905334 ], [ -0.02786359004676342, 0.011432630009949207, 0.5165280103683472 ], [ -0.2508251667022705, -0.00008132999937515706, 0.09498944133520126 ], [ 0.004035220015794039, 0.13038569688796997, 0.521041750907898 ], [ -0.2838854193687439, 0.07351092249155045, -0.04337975010275841 ], [ -0.18029582500457764, 0.04321407154202461, 0.8100566864013672 ], [ 0.21256768703460693, -0.3596523404121399, -0.15155920386314392 ], [ -0.9086996912956238, -0.7153151035308838, -1.1822377443313599 ] ]
[ [ 38.32959747314453, 1.4867939949035645, -0.13342800736427307 ], [ 1.4867939949035645, 35.195068359375, -0.24581000208854675 ], [ -0.13342800736427307, -0.24581000208854675, 16.336164474487305 ] ]
true
null
null
null
null
null
8.577099
2.023563
null
CO_1051390678334233826656436
1051390678334233826656436536959806262191965160544311023269262002374145389723353292051433733990989727521942429391096376392820802302816019093030369505596582
132762450948383509161576826237281228183930169420358062991234371041971416412523848094400055218725100298269379421169655705287025311116704145067159050994012
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ -0.000003000000106112566, 0.027946000918745995, 10.258651733398438 ], [ 0.04044000059366226, 2.0329740047454834, 2.5804901123046875 ], [ 3.189807891845703, 0.05041100084781647, 0.02108200080692768 ], [ 3.2255330085754395, 1.8949249982833862, 2.593740940093994 ], [ -1.6036479473114014, 2.7809131145477295, 10.280986785888672 ], [ -1.419875979423523, 4.608877182006836, 2.5623810291290283 ], [ 1.62779700756073, 2.8181118965148926, 0.0009130000253207982 ], [ 1.4148889780044556, 4.551936149597168, 2.598222017288208 ], [ 3.1969470977783203, 5.589293003082275, 5.158773899078369 ], [ -0.028078999370336533, 1.7823519706726074, 7.727780818939209 ], [ -0.010518000461161137, 5.581035137176514, 5.174172878265381 ], [ 3.2671000957489014, 1.8910640478134155, 7.71950101852417 ], [ -1.5962519645690918, 2.7726480960845947, 5.130209922790527 ], [ -1.596811056137085, 4.654318809509277, 7.721341133117676 ], [ 1.6446479558944702, 2.780056953430176, 5.147626876831055 ], [ 1.587435007095337, 4.728687763214111, 7.761308193206787 ], [ 3.220590114593506, 5.568335056304932, 2.4878170490264893 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_0_mp-131_interstitials_HCP2_interTdB_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4527004632068739707021057
4527004632068739707021057301785604917615759458613374030557455584195356305563807041229519730296066948253574434697925580719452894075878732903587857348035415
2025-04-16T18:54:58
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-66.643051
[ [ -0.6144698262214661, -0.06705793738365173, 0.1768834888935089 ], [ -1.2790112495422363, 0.2543342411518097, -0.1828378140926361 ], [ 0.17090612649917603, 0.5351718068122864, -0.16309383511543274 ], [ 0.0035100500099360943, 0.3912321925163269, 0.0015393299981951714 ], [ -0.0007267899927683175, -0.3408220112323761, 0.026283830404281616 ], [ -0.13212937116622925, -0.9189608097076416, 0.08680292963981628 ], [ 0.5498955845832825, -0.08882597833871841, 0.14486050605773926 ], [ 1.3020224571228027, 0.23485395312309265, -0.09046640247106552 ] ]
[ [ -1.926880955696106, 0.10717099905014038, 0.09382099658250809 ], [ 0.10717099905014038, -5.21120023727417, 0.8605780005455017 ], [ 0.09382099658250809, 0.8605780005455017, 0.3979150056838989 ] ]
true
null
null
null
null
null
1.326123
0.763994
null
CO_1075967254521637084915067
10759672545216370849150674746589478408564566175825665518164167294735014543149909629187481010834371189245781551026649176381871927832012913179701231303083724
9650302186832537724133213880761376427729255637979634156484886120304418910553744419042022806516310412773362566669831337345764007943172789529011387013676374
[ [ 3.011323928833008, -5.215765953063965, 1.5647300481796265 ], [ 3.011323928833008, 5.215765953063965, -1.5647300481796265 ], [ 0, 0, 6.074076175689697 ] ]
[ [ 3.0071990489959717, -5.194183826446533, 7.609210968017578 ], [ 0.04503599926829338, -0.04360099881887436, 3.0351181030273438 ], [ 4.462388038635254, -2.5539679527282715, 1.5928610563278198 ], [ 4.5072550773620605, -2.5828399658203125, 4.6224799156188965 ], [ 4.532892227172852, 2.5639030933380127, 4.493023872375488 ], [ 1.5458669662475586, -2.580833911895752, 3.012253999710083 ], [ 3.032505989074707, 0.008182000368833542, 0.002887000096961856 ], [ 2.957448959350586, -0.048190999776124954, 3.0579280853271484 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_4_mp-1056376_elastic_B222_dist03_9_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1015292979266150838135562
10152929792661508381355628781233590143273917849329572636723810942778353296225454093722847108623146600988920966765697867824756231715146059892033324708187474
2025-04-16T15:44:43
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-65.919197
[ [ 0.08739259093999863, -0.07680831104516983, -0.6186893582344055 ], [ -0.23203130066394806, 0.11020716279745102, 0.6201977729797363 ], [ 0.22132517397403717, -0.07518240809440613, -0.7180711627006531 ], [ 0.0016724900342524052, -0.10141970962285995, 0.6924928426742554 ], [ -0.024603920057415962, 0.1534431427717209, -0.6928570866584778 ], [ -0.17657515406608582, -0.20118705928325653, 0.7203266024589539 ], [ -0.004839709959924221, 0.01614760048687458, -0.6523309946060181 ], [ 0.12772579491138458, 0.17481492459774017, 0.6489659547805786 ] ]
[ [ 1.6251840591430664, -0.0029249999206513166, 1.4130380153656006 ], [ -0.0029249999206513166, 0.02747499942779541, -0.053151000291109085 ], [ 1.4130380153656006, -0.053151000291109085, -5.006978988647461 ] ]
true
null
null
null
null
null
0.768457
0.696384
null
CO_3810414370924956756265922
3810414370924956756265922333001299539523768133695320181009987806290361973664420098547527623971610147333864421601405635533707166534756193745110958095035295
5291492557267893092308688600082598346685113251430093027393890925922775831828816012379157513219903746331565680083798034528223032832715260637511148038071539
[ [ 3.011323928833008, -5.215765953063965, 0 ], [ 3.011323928833008, 5.215765953063965, 0 ], [ -1.8222229480743408, 0, 6.074076175689697 ] ]
[ [ 1.1894309520721436, -5.2071919441223145, 6.061375141143799 ], [ 0.019992999732494354, -0.01739099994301796, 3.037278890609741 ], [ 4.495394229888916, -2.588068962097168, 0.01043699961155653 ], [ 1.501734972000122, 2.6163599491119385, 3.0462100505828857 ], [ 2.7011330127716064, 2.5918800830841064, 6.066616058349609 ], [ 1.5215389728546143, -2.595489025115967, 3.0279738903045654 ], [ 3.0179500579833984, 0.003298999974504113, 0.00016700000560376793 ], [ 2.9876480102539062, -0.01916399970650673, 3.046243906021118 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_4_mp-1056376_elastic_B222_dist03_11_7", "Zr_iter0_T1300_4_mp-1056376_elastic_B222_dist03_11_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1052556105529618978117602
10525561055296189781176027255935620467251314126149322521499434436570324184132706040203155143159099506465117250401870561723286129414189180932990346363511773
2025-04-16T16:09:21
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-259.300446
[ [ -0.04538106173276901, 1.2379214763641357, 0.3796720504760742 ], [ -0.299246609210968, 1.9794117212295532, 0.29662930965423584 ], [ -1.3166571855545044, 0.2789838910102844, -0.025795400142669678 ], [ -0.3902038633823395, -1.9717910289764404, 1.4477393627166748 ], [ -0.6665763854980469, -1.11421537399292, -0.009449450299143791 ], [ 0.3078276813030243, -2.124605178833008, 0.15865610539913177 ], [ 1.3923753499984741, -0.8671923875808716, -0.044102270156145096 ], [ 0.17559103667736053, 0.38958391547203064, -1.572966456413269 ], [ -1.1563800573349, -1.6273680925369263, -0.10856126993894577 ], [ -0.9342559576034546, -0.6381489634513855, 0.11405979841947556 ], [ -0.5846680998802185, 0.7013720273971558, -1.8048700094223022 ], [ -0.19851990044116974, 1.4773584604263306, -0.5111935138702393 ], [ 0.17505240440368652, 1.1405868530273438, 0.576696515083313 ], [ 1.0747759342193604, -0.35468241572380066, 1.3597103357315063 ], [ -1.4850215911865234, 1.476425290107727, 1.1413568258285522 ], [ -0.052585288882255554, 0.5416356325149536, 1.087976098060608 ], [ 3.0835037231445312, -0.6241563558578491, -1.9046708345413208 ], [ -0.5229290127754211, -0.1123732402920723, -0.27347585558891296 ], [ 1.544266939163208, 0.5871425271034241, 1.5768144130706787 ], [ -0.08941496163606644, 0.5892884731292725, -0.6811375021934509 ], [ -0.047586970031261444, 0.11017782986164093, -0.43033918738365173 ], [ 0.4917639195919037, 1.2786695957183838, 0.829824686050415 ], [ 0.08774811774492264, -0.4350793659687042, -1.2272577285766602 ], [ 0.5358864665031433, 0.5733945965766907, -1.5039613246917725 ], [ -1.1918342113494873, -1.820542573928833, -0.10687097907066345 ], [ 0.24738723039627075, 0.9354123473167419, -0.7909162044525146 ], [ -0.6704359650611877, -0.6727265119552612, 0.7896264791488647 ], [ 0.530907392501831, -1.7133921384811401, 0.004706770181655884 ], [ -0.9992541074752808, 0.21994565427303314, 0.3683738112449646 ], [ 0.21692879498004913, -0.958061695098877, -0.7176108956336975 ], [ 1.1512768268585205, -0.0988585501909256, 1.4334745407104492 ], [ -0.36438411474227905, 1.6157640218734741, 0.1479436457157135 ] ]
[ [ 19.725595474243164, -0.811788022518158, -3.5113399028778076 ], [ -0.811788022518158, 26.07163429260254, 4.237901210784912 ], [ -3.5113399028778076, 4.237901210784912, 14.346647262573242 ] ]
true
null
null
null
null
null
3.677681
1.626337
null
CO_3084136039796414359795010
3084136039796414359795010445770281145617763952407772834702820208052777404693509238289627632369392211273854303017803082085814331602430303318308660809907846
5371158536171139450374924178233877016015802902163593165590789236623564745632433168318149054474205466839165938949395695900158755626347333388673364776554644
[ [ 9.073596000671387, 0, 0 ], [ 0, 9.073596000671387, 0 ], [ 2.722079038619995, 0, 9.073596000671387 ] ]
[ [ 3.474781036376953, 7.589344024658203, 8.607747077941895 ], [ 1.2948230504989624, 8.137011528015137, 3.6216490268707275 ], [ 4.550714015960693, 5.011001110076904, 8.098610877990723 ], [ 8.3991117477417, 5.349549770355225, 3.7662949562072754 ], [ 4.145005226135254, 7.845682144165039, 1.602640986442566 ], [ 4.592313766479492, 1.1903549432754517, 6.112062931060791 ], [ 6.314624786376953, 2.687546968460083, 7.823588848114014 ], [ 4.149817943572998, 3.4963889122009277, 5.249199867248535 ], [ 9.156289100646973, 4.030972003936768, 1.2806930541992188 ], [ 8.987751960754395, 3.8393099308013916, 6.318324089050293 ], [ 7.7475762367248535, 6.879378795623779, 1.6928139925003052 ], [ 8.914938926696777, 6.872775077819824, 6.1621880531311035 ], [ 4.647686004638672, 1.1007260084152222, 2.7993550300598145 ], [ 11.223559379577637, 2.6235299110412598, 7.323599815368652 ], [ 4.3893327713012695, 6.8564910888671875, 4.645995140075684 ], [ 6.174084186553955, 7.983541011810303, 7.055339813232422 ], [ 1.517372965812683, 6.080862998962402, 2.3361001014709473 ], [ 8.445084571838379, 0.8893730044364929, 6.036862850189209 ], [ 3.066230058670044, 3.7038309574127197, 1.5038119554519653 ], [ 2.199320077896118, 5.242390155792236, 5.335916042327881 ], [ 8.169684410095215, 0.8830230236053467, 2.1804609298706055 ], [ 8.98543643951416, 8.50806713104248, 8.60609245300293 ], [ 5.436247825622559, 5.002392768859863, 2.894308090209961 ], [ 6.408268928527832, 5.11953592300415, 6.235712051391602 ], [ 2.0185599327087402, 1.4238280057907104, 0.7769240140914917 ], [ 1.4266740083694458, 2.106458902359009, 4.086677074432373 ], [ 7.642578125, 5.814945220947266, 8.79292106628418 ], [ 2.0333919525146484, 9.063883781433105, 6.282258987426758 ], [ 6.462265968322754, 2.795660972595215, 0.4451870024204254 ], [ 6.814576148986816, 2.7025389671325684, 4.426876068115234 ], [ 10.406132698059082, 5.573064804077148, 8.08238410949707 ], [ 6.8144850730896, 7.847650051116943, 4.068515777587891 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_2_mp-8635_elastic_B222_dist03_10_2200_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6333/MD_6368844128943499733756333.json
null
{"materials-project-id": "mp-8635", "temperature": 2200, "hash": "6368844128943499733756333101111721534960237233866661979683191622443084695701203839061082608343871157325857881060804296687654960226166907970877836135814117", "id": "MD_6368844128943499733756333"}
{"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_1052484904492225191070677
10524849044922251910706778735627909177632722765108614363417313858200923226459169011578747378200443658575695062325415646213170174507815089517987109134289015
2025-04-16T18:52:13
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-264.137939
[ [ 0.005743959918618202, 0.02879294939339161, -0.7084301710128784 ], [ -0.358720600605011, -0.16743330657482147, 1.0752853155136108 ], [ 0.0901753231883049, -0.10329292714595795, -0.6990795135498047 ], [ -0.3202913999557495, 0.22823010385036469, 0.27098435163497925 ], [ -0.25979703664779663, 0.178751602768898, -0.49671411514282227 ], [ 0.4159477651119232, 0.12940452992916107, 0.8142014145851135 ], [ -0.09532512724399567, 0.08527527749538422, -0.49353456497192383 ], [ -0.037629708647727966, -0.5181660652160645, 0.9527630805969238 ], [ 0.19172832369804382, 0.31541791558265686, -1.2623357772827148 ], [ 0.13093960285186768, 0.21323327720165253, 0.646716296672821 ], [ 0.16598595678806305, -0.4417373239994049, -0.8351851105690002 ], [ 0.16713017225265503, 0.08681683242321014, 0.7280506491661072 ], [ 0.40762531757354736, 0.0008488799794577062, -0.34217506647109985 ], [ 0.022789249196648598, 0.08131709694862366, 0.8407244086265564 ], [ 0.26309505105018616, 0.3740155100822449, -1.2153109312057495 ], [ 0.17718671262264252, -0.08004172891378403, 0.7971009612083435 ], [ -0.011418060399591923, -0.3520546555519104, -1.3677335977554321 ], [ 0.18666642904281616, -0.3110794723033905, 1.0440971851348877 ], [ -0.09893932938575745, -0.15172654390335083, -0.6459672451019287 ], [ -0.0057061100378632545, 0.07691387832164764, 0.8910515308380127 ], [ -0.17104008793830872, 0.08493129163980484, -0.8282520771026611 ], [ 0.1047564372420311, 0.11884863674640656, 0.7534723281860352 ], [ 0.25817227363586426, 0.058763161301612854, -1.186475157737732 ], [ 0.23634828627109528, -0.24614323675632477, 0.5252989530563354 ], [ 0.12092457711696625, -0.38322198390960693, -0.8909974098205566 ], [ 0.17444945871829987, 0.6240900158882141, 0.7465432286262512 ], [ -0.32511183619499207, 0.2807682156562805, -0.5913054347038269 ], [ -0.6367025375366211, 0.21073919534683228, 0.8539297580718994 ], [ -0.14122453331947327, -0.12895123660564423, -0.25724905729293823 ], [ -0.5558574795722961, -0.19913837313652039, 0.95338374376297 ], [ -0.10582339018583298, -0.12097819149494171, -0.7241286635398865 ], [ 0.003855949966236949, 0.026747960597276688, 0.6512686014175415 ] ]
[ [ 9.592400550842285, 0.3059140145778656, 21.637561798095703 ], [ 0.3059140145778656, 9.402762413024902, 1.3294960260391235 ], [ 21.637561798095703, 1.3294960260391235, 35.479061126708984 ] ]
true
null
null
null
null
null
1.412363
0.860341
null
CO_3230120645222852499350611
3230120645222852499350611334579580510544133551611826989380584977193380237843598189135587595800850071383672861929761494721206784164709460427864461427618348
153778209284570098785370647106516045306020265735724446599716621201380754882341729207614861000883202673512664354617688201820266080082917876810771433905722
[ [ 9.073596000671387, 0, 0 ], [ 0, 9.073596000671387, 0 ], [ 2.722079038619995, 0, 9.073596000671387 ] ]
[ [ 0.3204669952392578, 9.044829368591309, 0.37870898842811584 ], [ 9.118218421936035, 9.052260398864746, 4.316726207733154 ], [ 0.20042100548744202, 4.644184112548828, 0.42723900079727173 ], [ 9.04741382598877, 4.505593776702881, 4.478089809417725 ], [ 4.8486199378967285, 0.0016299999551847577, 0.3137669861316681 ], [ 4.454836845397949, 0.011526999995112419, 4.311314105987549 ], [ 4.887153148651123, 4.51976203918457, 0.3299669921398163 ], [ 4.444657802581787, 4.552951812744141, 4.387411117553711 ], [ 9.083637237548828, 2.229022979736328, 2.4839820861816406 ], [ 8.709626197814941, 2.1996779441833496, 6.455568790435791 ], [ 9.093647956848145, 6.868827819824219, 2.508543014526367 ], [ 8.828875541687012, 6.7907280921936035, 6.440467834472656 ], [ 4.560937881469727, 2.314608097076416, 2.3538389205932617 ], [ 4.299361228942871, 2.2047879695892334, 6.378503799438477 ], [ 4.600132942199707, 6.71361780166626, 2.456305980682373 ], [ 4.174942970275879, 6.859563827514648, 6.432143211364746 ], [ 2.4070041179656982, 0.036667998880147934, 2.4019410610198975 ], [ 1.956004023551941, 0.06298699975013733, 6.395726203918457 ], [ 2.259813070297241, 4.552587985992432, 2.4520609378814697 ], [ 2.0322608947753906, 4.431347846984863, 6.44205904006958 ], [ 6.859686851501465, 0.018871000036597252, 2.445312023162842 ], [ 6.511112213134766, 8.996061325073242, 6.373585224151611 ], [ 6.831705093383789, 4.511783123016357, 2.5314760208129883 ], [ 6.438583850860596, 4.625644207000732, 6.474335193634033 ], [ 2.44201397895813, 2.408015012741089, 0.3736740052700043 ], [ 2.193603038787842, 2.1935949325561523, 4.343780040740967 ], [ 2.6273159980773926, 6.731534957885742, 0.3613849878311157 ], [ 2.301805019378662, 6.7697529792785645, 4.346097946166992 ], [ 7.171164035797119, 2.285264015197754, 0.3015829920768738 ], [ 6.806096076965332, 2.2990078926086426, 4.367033004760742 ], [ 7.078979015350342, 6.857112884521484, 0.42602500319480896 ], [ 6.734631061553955, 6.810132026672363, 4.39450216293335 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_2_mp-8635_elastic_B222_dist03_10_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_1052305403606481835750580
10523054036064818357505805372025124372698234660631039695187891042758044071082263414400850683860288140990472843735940529503367325196155643586176829079410417
2025-04-16T17:18:49
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-93.599625
[ [ 12.989311218261719, -0.7007001638412476, -0.07813353836536407 ], [ 12.099111557006836, 0.06481921672821045, 0.08337564021348953 ], [ 0.7663707733154297, -12.509162902832031, 0.03699469938874245 ], [ 0.030347000807523727, -11.909732818603516, -0.04652652144432068 ], [ -0.1261935532093048, 13.76045036315918, 0.11404349654912949 ], [ -0.3983604907989502, 12.017895698547363, 0.11270622164011002 ], [ -13.554900169372559, 0.14947755634784698, 0.03892220929265022 ], [ -11.729976654052734, 0.6006786227226257, -0.0306381992995739 ], [ 13.524674415588379, -0.10139759629964828, 0.020197119563817978 ], [ 13.839622497558594, 1.0158005952835083, 0.005872929934412241 ], [ 0.15303045511245728, -13.378226280212402, -0.2302073836326599 ], [ -1.892154335975647, -13.501806259155273, -0.016247959807515144 ], [ -0.41032153367996216, 12.413869857788086, 0.08784899860620499 ], [ 0.19136004149913788, 11.965046882629395, -0.15015268325805664 ], [ -13.347596168518066, 0.3590012788772583, 0.03571780025959015 ], [ -12.134263038635254, -0.24599505960941315, 0.016143210232257843 ] ]
[ [ 209.7271728515625, -1.000264048576355, -0.4180000126361847 ], [ -1.000264048576355, 152.1698760986328, -0.4565410017967224 ], [ -0.4180000126361847, -0.4565410017967224, 54.506011962890625 ] ]
true
null
null
null
null
null
13.876853
12.808294
null
CO_1306178017193021787830019
13061780171930217878300197007651978061335111103141145111744463504328635608240827487795533247784954977331592378674311101801839867697792297482344658347637603
5593566035885791576117221316420048707777724124189733360964011042388138680408614017915965784739820644330560277286596521023616328014929941176124954647133790
[ [ 3.239232063293457, -3.9273600578308105, 0 ], [ 3.239232063293457, 3.9273600578308105, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.7328369617462158, -0.925091028213501, 3.8661348819732666 ], [ 1.7488850355148315, -0.9482849836349487, 9.05088996887207 ], [ 3.2213940620422363, 1.788027048110962, 3.891422986984253 ], [ 3.2352519035339355, 1.7808690071105957, 9.05983829498291 ], [ 3.2452690601348877, -3.6344480514526367, 3.872770071029663 ], [ 3.2533490657806396, -3.6151390075683594, 9.041178703308105 ], [ 4.748351097106934, -0.9255719780921936, 3.8801469802856445 ], [ 4.728283882141113, -0.9471480250358582, 9.060102462768555 ], [ 1.7170649766921997, 0.9303889870643616, 1.288869023323059 ], [ 1.723425030708313, 0.8960809707641602, 6.467085838317871 ], [ 3.234623908996582, 3.6158339977264404, 1.3014990091323853 ], [ 3.246299982070923, 3.6376230716705322, 6.46162223815918 ], [ 3.2469780445098877, -1.7772029638290405, 1.2786519527435303 ], [ 3.2514069080352783, -1.7713769674301147, 6.462675094604492 ], [ 4.759657859802246, 0.9269739985466003, 1.2872979640960693 ], [ 4.734645843505859, 0.9684659838676453, 6.485334873199463 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_0_mp-131_elastic_B222_dist03_3_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1015529067402853274164366
10155290674028532741643663561578834941764814089573989734910038635021800317350160044251151733150977063841224327505388345791259717183491700864319577375011027
2025-04-16T20:58:52
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-59.636063
[ [ 0.2601756155490875, -0.0872756615281105, 0.0711764395236969 ], [ -0.24249568581581116, 0.0724191963672638, -0.12819084525108337 ], [ 0.09676364064216614, 1.2637630701065063, -0.009582060389220715 ], [ 0.03799822926521301, 1.187023401260376, 0.05396287888288498 ], [ -0.0871552973985672, -1.20118248462677, -0.05196734890341759 ], [ -0.04308383911848068, -1.4609125852584839, 0.012845770455896854 ], [ -0.25710391998291016, 0.050921108573675156, 0.09110450744628906 ], [ 0.2349393665790558, 0.17522217333316803, -0.039354849606752396 ] ]
[ [ -9.518994331359863, 0.28383100032806396, 0.08737300336360931 ], [ 0.28383100032806396, -14.03050708770752, 0.13628800213336945 ], [ 0.08737300336360931, 0.13628800213336945, -12.429305076599121 ] ]
true
null
null
null
null
null
1.461604
0.782977
null
CO_3202827388470988180821669
3202827388470988180821669771777825275477272850460910895456002770823652448274350336276675691337180226184515897945191087842563050083119419224786006132219997
13119581995703946687876776631493073997779094015709828112284954568751908294294927862890944799482713248966590540388615118390620446495248003315689951034885368
[ [ 3.011323928833008, -6.780496120452881, 0 ], [ 3.011323928833008, 6.780496120452881, 0 ], [ 0, 0, 6.074076175689697 ] ]
[ [ 3.012152910232544, -6.767837047576904, 6.056612968444824 ], [ 0.029958000406622887, -0.02572000026702881, 3.0360300540924072 ], [ 1.4735950231552124, 2.640505075454712, 0.016752000898122787 ], [ 1.4999849796295166, 2.6237049102783203, 3.049325942993164 ], [ 1.5149320363998413, -2.634859085083008, 6.064321994781494 ], [ 1.529289960861206, -2.5928850173950195, 3.022320032119751 ], [ 3.0205390453338623, 0.004904000088572502, 0.0016009999671950936 ], [ 2.976167917251587, -0.028308000415563583, 3.049340009689331 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_4_mp-1056376_elastic_B222_dist03_2_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1053517704854083136487824
10535177048540831364878248630886199294624982376065964400593892572319570619605719661057984425695170660630378776073644432645912654010205132962757004007290777
2025-04-16T16:08:27
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-17.028641
[ [ -0.0007905900129117072, 0.022576000541448593, 0.005220749881118536 ], [ 0.000804100011009723, -0.022569580003619194, -0.005159089807420969 ] ]
[ [ 0.5723000168800354, 0.0016240000259131193, 9.999999974752427e-7 ], [ 0.0016240000259131193, 0.6765490174293518, 0.000014000000192027073 ], [ 9.999999974752427e-7, 0.000014000000192027073, 0.22796200215816498 ] ]
true
null
null
null
null
null
0.023185
0.023175
null
CO_3647942462101587043556663
3647942462101587043556663020995775741661752887922087503576678795788214026847874842442204837421184075101811904420785656159560655115891096280954866942875252
5375995823029219458614567578667853917860788717080998585500975962818185806032283683948543928570275242712155280739106253507073448115649136602781646838218347
[ [ 1.5930229425430298, -2.75919508934021, 0 ], [ 1.5930219888687134, 2.75919508934021, 0 ], [ 0, 0, 5.207418918609619 ] ]
[ [ 1.6531150341033936, 0.9606810212135315, 1.3828200101852417 ], [ 1.652184009552002, -0.8510429859161377, 3.987739086151123 ] ]
[ true, true, true ]
Zr2
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40 ]
2
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_3_mp-41_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_1053603181219816393692339
10536031812198163936923398319387185169972574942067035286579780457873597615656969831265501569244229323134285943513147016254811726926228993719094470695666076
2025-04-16T18:49:01
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-262.87796
[ [ -0.492100328207016, 0.4977618157863617, 0.4055855870246887 ], [ -0.4261315166950226, 0.49245116114616394, 0.6703701019287109 ], [ 0.687357485294342, 0.7822731137275696, -0.8389698266983032 ], [ -0.0723881796002388, 0.6654989123344421, 1.0597116947174072 ], [ -0.31168317794799805, 0.002942380029708147, -0.1202569529414177 ], [ -0.9756206274032593, -0.30739110708236694, 0.1332838237285614 ], [ -0.29312360286712646, 1.086500644683838, -0.12880614399909973 ], [ 1.5708407163619995, 1.2591288089752197, -0.7704474329948425 ], [ -0.2730156481266022, -0.6467337012290955, 0.1944979429244995 ], [ 0.7765505313873291, 0.05698760971426964, 0.22289076447486877 ], [ -0.13944369554519653, 0.28248950839042664, -0.7303189039230347 ], [ -0.11849334836006165, 0.07197754085063934, -0.5576931834220886 ], [ -0.7341324090957642, -0.137779101729393, -0.46080291271209717 ], [ 0.12414941191673279, -0.8312316536903381, 0.8716583251953125 ], [ -1.178637146949768, -0.20759156346321106, -0.22120481729507446 ], [ 0.43051379919052124, -0.05295582860708237, -0.0019500800408422947 ], [ 0.27683302760124207, 0.33898839354515076, 0.02609197050333023 ], [ 0.11330331861972809, 0.5708552598953247, -0.7808207273483276 ], [ 1.0104701519012451, -0.10740774869918823, -1.0312354564666748 ], [ -1.5703424215316772, 0.8244393467903137, 0.3721051514148712 ], [ 1.479053258895874, -0.18844440579414368, -0.4691813886165619 ], [ -0.2258675992488861, -0.5794083476066589, -0.43181928992271423 ], [ 0.5684140920639038, 0.005921950098127127, 0.8889723420143127 ], [ -0.0037968200631439686, -0.28745248913764954, 0.5504555106163025 ], [ 0.05904208868741989, 0.2976117432117462, 0.26821956038475037 ], [ -2.1540939807891846, -0.4993910491466522, 0.422865629196167 ], [ -0.8030554056167603, -0.6796919703483582, 0.34070441126823425 ], [ -0.017617039382457733, -0.19907669723033905, 0.5149029493331909 ], [ 1.1009539365768433, -0.9624226093292236, -0.6367416381835938 ], [ 0.6963747143745422, -0.538270115852356, -0.28353118896484375 ], [ -0.030048459768295288, -0.17653754353523254, -0.2768706679344177 ], [ 0.9249187707901001, -0.8341683149337769, 0.7982501983642578 ] ]
[ [ 47.55848693847656, -3.084580898284912, -3.480815887451172 ], [ -3.084580898284912, 6.675320148468018, 1.297240972518921 ], [ -3.480815887451172, 1.297240972518921, 7.62808895111084 ] ]
true
null
null
null
null
null
2.251295
1.029617
null
CO_3746391172495548262038861
3746391172495548262038861265980662635957260816282544596225078000768272468213135274472909370632414171503112551738872351225947940403706559479312069418458256
770830395778850565195892713419265499266544181003758564445641335374708801987396912894084109446928151137792917040256243100889078331022313075801333217803411
[ [ 9.473112106323242, 0, 0 ], [ 2.607279062271118, 8.690929412841797, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 0.2928229868412018, 0.060770999640226364, 8.964600563049316 ], [ 3.053420066833496, 8.595029830932617, 4.419102191925049 ], [ 1.4690619707107544, 4.142136096954346, 0.12373100221157074 ], [ 1.5648750066757202, 4.333351135253906, 4.370491981506348 ], [ 6.965855121612549, 7.455855846405029, 9.066969871520996 ], [ 6.983957767486572, 7.5024919509887695, 4.671084880828857 ], [ 5.5274338722229, 2.875235080718994, 0.013819999992847443 ], [ 5.40565299987793, 2.9512240886688232, 4.624228000640869 ], [ 0.9695240259170532, 2.2051479816436768, 2.2896690368652344 ], [ 0.91874098777771, 2.139349937438965, 6.555086135864258 ], [ 2.1872000694274902, 6.5665130615234375, 2.2768490314483643 ], [ 2.3545119762420654, 6.423739910125732, 6.919713020324707 ], [ 4.994749069213867, 0.9157519936561584, 2.3563759326934814 ], [ 4.91011381149292, 0.9182000160217285, 6.732287883758545 ], [ 6.271328926086426, 5.2516770362854, 2.253403902053833 ], [ 6.171678066253662, 5.280655860900879, 6.829218864440918 ], [ 4.912806987762451, 7.9530720710754395, 2.2303500175476074 ], [ 4.860899925231934, 7.979739189147949, 6.915225982666016 ], [ 3.4466168880462646, 3.815196990966797, 2.3180489540100098 ], [ 3.6748499870300293, 3.563783884048462, 6.838204860687256 ], [ 8.647725105285645, 6.8050007820129395, 2.4451189041137695 ], [ 8.929431915283203, 6.714774131774902, 6.885884761810303 ], [ 7.4726409912109375, 2.308216094970703, 2.0994739532470703 ], [ 7.502566814422607, 2.556830883026123, 6.770401954650879 ], [ 2.866482973098755, 1.4264559745788574, 9.056320190429688 ], [ 3.0855510234832764, 1.5487359762191772, 4.3711628913879395 ], [ 4.327078819274902, 5.917652130126953, 0.018477000296115875 ], [ 4.271056175231934, 5.86521577835083, 4.466806888580322 ], [ 6.780770778656006, 0.25598499178886414, 0.051461998373270035 ], [ 6.943920135498047, 0.33963900804519653, 4.671796798706055 ], [ 8.105934143066406, 4.581110000610352, 0.12762899696826935 ], [ 7.960147857666016, 4.591759204864502, 4.370930194854736 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_2_mp-8635_elastic_B222_dist03_6_550_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2842/MD_1023274440097845504342842.json
null
{"materials-project-id": "mp-8635", "temperature": 550, "hash": "10232744400978455043428422250083974159376798860438264654851827794521237546102316507376858369504910076417561971797676284812738238874120639596493593330737510", "id": "MD_1023274440097845504342842"}
{"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_1053664084915256082677423
1053664084915256082677423588002236766219700956322251874886413955927658871815213714454006424393768341111950626068879760468937260021202986477661520749241620
2025-04-16T16:46:17
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-51.002331
[ [ -0.012763899751007557, -0.013764269649982452, 0.018423069268465042 ], [ -0.04557134956121445, 0.06970059871673584, 0.011177009902894497 ], [ 0.07629773765802383, -0.029141400009393692, -0.10042601078748703 ], [ 0.0710478127002716, 0.0023541098926216364, -0.05861943960189819 ], [ 0.025912050157785416, 0.03225347027182579, 0.0983327329158783 ], [ -0.11493518948554993, -0.06137818843126297, 0.03114897944033146 ] ]
[ [ -0.7613199949264526, -0.03296700119972229, 0.038683000952005386 ], [ -0.03296700119972229, -0.5471709966659546, -0.01660200022161007 ], [ 0.038683000952005386, -0.01660200022161007, -1.0528459548950195 ] ]
true
null
null
null
null
null
0.133969
0.095427
null
CO_1257643754303228707368735
1257643754303228707368735439064383666923956039137275103242950837605749485920803785542436877545093235002077309430927457062989477175225465491283888378793277
6615336159899137964053552416270787745663937634426853381506718198821967516806419690673533227338433896341287586887036395642815048400917993387289638476219546
[ [ -2.7499330043792725, 3.100227117538452, 4.16011905670166 ], [ 2.7499330043792725, -3.100227117538452, 4.16011905670166 ], [ 2.7499330043792725, 3.100227117538452, -4.16011905670166 ] ]
[ [ -0.0013119999784976244, 1.5531020164489746, 4.154956817626953 ], [ 2.758613109588623, 1.5400259494781494, 0.0004710000066552311 ], [ 0.44106999039649963, 0.00863299984484911, 6.8531341552734375 ], [ 2.2931549549102783, 0.002939000027254224, 2.6914899349212646 ], [ 2.2982571125030518, 3.0908360481262207, -2.6890549659729004 ], [ 0.46001699566841125, 3.10514497756958, 1.4693609476089478 ] ]
[ true, true, true ]
Zr6
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40 ]
6
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_1_mp-1077723_0", "Zr_iter2_1_mp-1077723_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8018/MD_2978268964833510307558018.json
null
{"materials-project-id": "mp-1077723", "hash": "2978268964833510307558018165451815669660862885093647563418774150216007238116466564434899240502680071669631246137311293660883876635781766541306709304579310", "id": "MD_2978268964833510307558018"}
{"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_1052946574248210680903547
10529465742482106809035475139987785896005135247123276212434963822873492315964277100487034315888197767034455000741096498036964919038988620440644845753704109
2025-04-16T19:56:48
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-114.350334
[ [ 6.11774206161499, 3.7172586917877197, 4.857909202575684 ], [ 6.197255611419678, 3.845998764038086, 4.998356342315674 ], [ 0.024964770302176476, 0.78440260887146, -0.3439597189426422 ], [ -0.01605595089495182, 0.8094526529312134, -0.33349984884262085 ], [ -0.21789437532424927, 7.30067253112793, 10.363323211669922 ], [ 0.05485925078392029, 6.9931464195251465, 10.072149276733398 ], [ -6.221010684967041, 3.8624393939971924, 4.985663890838623 ], [ -5.738450527191162, 3.6106579303741455, 4.6981201171875 ], [ 6.517106533050537, -3.9548611640930176, -5.136428356170654 ], [ 6.156803131103516, -3.822985887527466, -4.949276447296143 ], [ 0.11146167665719986, -7.085891246795654, -10.078333854675293 ], [ -0.5418602228164673, -6.853230953216553, -9.96766185760498 ], [ -0.0045283399522304535, -0.8231933116912842, 0.3720983862876892 ], [ -0.00044783001067116857, -0.8174766898155212, 0.28970861434936523 ], [ -6.303846836090088, -3.8068883419036865, -4.9624552726745605 ], [ -6.13617467880249, -3.759638547897339, -4.865827560424805 ] ]
[ [ 76.94673156738281, -0.16641099750995636, 0.03817899897694588 ], [ -0.16641099750995636, 23.08766746520996, 38.33449172973633 ], [ 0.03817899897694588, 38.33449172973633, 38.98163604736328 ] ]
true
null
null
null
null
null
12.678555
7.688025
null
CO_6080235476566404751655792
6080235476566404751655792155328674643793167299917538310816490906261651813778865845079616763868196892605364761048428860166105857820597499865494407420253425
12670779769035605523219177588316135628338544752299730972495824244117292448597950956307665355867335402903379233426608026766974798752841904402643705216616054
[ [ 3.1860439777374268, -5.518392086029053, 1.6555180549621582 ], [ 3.1860439777374268, 5.518392086029053, -1.6555180549621582 ], [ 0, 0, 10.414837837219238 ] ]
[ [ 1.5958009958267212, -0.9116449952125549, 3.902271032333374 ], [ 1.6048539876937866, -0.9234880208969116, 9.114791870117188 ], [ 3.1761229038238525, 1.8513799905776978, 3.9105451107025146 ], [ 3.1842570304870605, 1.8462200164794922, 9.116578102111816 ], [ 3.1888771057128906, -3.6806159019470215, 3.9069159030914307 ], [ 3.1932899951934814, -3.667649984359741, 9.112794876098633 ], [ 4.77931022644043, -0.9140509963035583, 3.908134937286377 ], [ 4.765565872192383, -0.9242950081825256, 9.118871688842773 ], [ 1.5873830318450928, 0.9159780144691467, 1.2978719472885132 ], [ 1.5888409614562988, 0.8982300162315369, 6.507870197296143 ], [ 3.1836559772491455, 3.6716690063476562, 1.3014849424362183 ], [ 3.1945090293884277, 3.681372880935669, 6.503450870513916 ], [ 3.190548896789551, -1.8464360237121582, 1.29572594165802 ], [ 3.1910738945007324, -1.842818021774292, 6.508528232574463 ], [ 4.783361911773682, 0.9132789969444275, 1.2972029447555542 ], [ 4.769277095794678, 0.9328699707984924, 6.515666961669922 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_3_mp-41_elastic_B222_dist03_9_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_1015991565357790821032516
10159915653577908210325160290780293740146184173434073752901741535446061727079690080854629881670139257546939357074456060557333137318986463659687337538622154
2025-04-16T17:12:12
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-264.538788
[ [ 0.24377265572547913, -0.259211003780365, -0.2082638144493103 ], [ -0.10358808189630508, -0.8775427937507629, 0.28561079502105713 ], [ 0.003063119947910309, 0.43980133533477783, 0.4641534984111786 ], [ 0.03316643089056015, 0.8977264165878296, -0.44656357169151306 ], [ 0.04181623086333275, -1.029409408569336, 0.4144773781299591 ], [ 0.2662091851234436, -0.5689812898635864, -0.028123250231146812 ], [ -0.07071080803871155, 0.5905582308769226, 0.21127256751060486 ], [ -0.0802827775478363, 0.09309525787830353, 0.29123586416244507 ], [ 0.06762553006410599, -0.08659721165895462, -0.4331477880477905 ], [ -0.15259863436222076, -1.2372591495513916, 0.4648740291595459 ], [ 0.07181505113840103, 0.5854536294937134, -0.16278141736984253 ], [ -0.31715795397758484, 0.7728092074394226, -0.07164029031991959 ], [ 0.20443347096443176, -0.641419529914856, 0.18552036583423615 ], [ 0.2323266863822937, -0.3360078036785126, -0.5462062358856201 ], [ -0.13550423085689545, 0.8602607846260071, -0.1011347770690918 ], [ 0.004123419988900423, 0.8813201189041138, -0.4507085978984833 ], [ -0.12531322240829468, -1.0483958721160889, 0.4561840295791626 ], [ -0.38060489296913147, -1.3913789987564087, 0.23337653279304504 ], [ -0.07400266826152802, 0.3858729302883148, 0.3597601354122162 ], [ 0.296173632144928, 0.2468046247959137, 0.03510059043765068 ], [ -0.2818957269191742, -0.6219651103019714, 0.05485222116112709 ], [ -0.011175420135259628, -0.2510080337524414, -0.012897259555757046 ], [ 0.2289350926876068, 0.636971652507782, -0.11427214741706848 ], [ -0.04456929862499237, 0.6244122385978699, 0.2092100977897644 ], [ -0.03557194024324417, -0.5812634229660034, -0.23560619354248047 ], [ 0.2914157211780548, 0.14468082785606384, -0.30892613530158997 ], [ -0.08328420668840408, 0.8793883323669434, -0.4117969870567322 ], [ -0.01827297918498516, 1.4408119916915894, -0.11934065818786621 ], [ 0.1834740936756134, -0.8852704167366028, -0.0025334700476378202 ], [ -0.3802870810031891, -0.9300191402435303, -0.09079886227846146 ], [ 0.05861911177635193, 0.6132321357727051, -0.08334024995565414 ], [ 0.06779532879590988, 0.6525378227233887, 0.16238276660442352 ] ]
[ [ 7.667986869812012, -0.6443619728088379, 0.2857309877872467 ], [ -0.6443619728088379, 35.093013763427734, -23.995996475219727 ], [ 0.2857309877872467, -23.995996475219727, 8.300514221191406 ] ]
true
null
null
null
null
null
1.461253
0.770845
null
CO_8920856781453836656599037
892085678145383665659903773889525952407268304570461523564933798684240798287961596206600149819554174305238349476404135419552698695536122405941579927536940
8032428113164095860700382236644603881949728576015998860861119100427674204677726757848170174530502620494787682515374124749655443910225014250871376222902510
[ [ 9.073596000671387, 0, 0 ], [ 0, 9.073596000671387, -2.722079038619995 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 8.972978591918945, 0.3105579912662506, 8.775155067443848 ], [ 0.08331000059843063, 0.2984809875488281, 4.176902770996094 ], [ 9.026703834533691, 4.412322998046875, -0.04170000180602074 ], [ 0.03195299953222275, 4.389976978302002, 4.69719123840332 ], [ 4.588679790496826, 0.42985299229621887, 8.698622703552246 ], [ 4.452969074249268, 0.341266006231308, 4.235814094543457 ], [ 4.584176063537598, 4.380046844482422, 0.06059899926185608 ], [ 4.526544094085693, 4.375908851623535, 4.546080112457275 ], [ 9.043906211853027, 2.3704800605773926, 2.283802032470703 ], [ 9.05732536315918, 2.4443020820617676, 6.657733917236328 ], [ 9.041006088256836, 6.449925899505615, 2.649338960647583 ], [ 0.13476400077342987, 6.481367111206055, 7.104628086090088 ], [ 4.507012844085693, 2.428191900253296, 2.1488189697265625 ], [ 4.534599781036377, 2.4425899982452393, 6.817261219024658 ], [ 4.5979509353637695, 6.396100997924805, 2.553826093673706 ], [ 4.475358009338379, 6.483523845672607, -1.862470030784607 ], [ 2.312351942062378, 0.36522001028060913, 1.8138929605484009 ], [ 2.3056929111480713, 0.43813401460647583, 6.552194118499756 ], [ 2.2145988941192627, 4.352159023284912, 2.2729671001434326 ], [ 2.2790870666503906, 4.394635200500488, 6.899381160736084 ], [ 6.7858781814575195, 0.35697799921035767, 1.99030601978302 ], [ 6.811714172363281, 0.2937769889831543, 6.441662788391113 ], [ 6.820494174957275, 4.371313095092773, 2.4002110958099365 ], [ 6.763798236846924, 4.448763847351074, 6.818219184875488 ], [ 2.1556999683380127, 2.447268009185791, -0.055399999022483826 ], [ 2.262209892272949, 2.350743055343628, 4.4635009765625 ], [ 2.2789599895477295, 6.430972099304199, 0.43051600456237793 ], [ 2.327569007873535, 6.352467060089111, 4.793304920196533 ], [ 6.84050178527832, 2.486349105834961, -0.039538998156785965 ], [ 6.825934886932373, 2.419961929321289, 4.507225036621094 ], [ 6.831721782684326, 6.4654130935668945, 0.3176659941673279 ], [ 6.775680065155029, 6.474102020263672, 4.849038124084473 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_2_mp-8635_elastic_B222_dist03_9_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_1015954681153791295047634
10159546811537912950476349941900230864825609833051416471939594479567678287432708479503578363949969933243019234356774349633782523968660414134246680998825494
2025-04-17T18:48:22
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-105.084953
[ [ 7.524452209472656, 0.33526721596717834, -0.004273360129445791 ], [ 7.5645856857299805, 0.36087140440940857, 0.002774239983409643 ], [ 0.036796119064092636, 0.13924835622310638, -0.0009365099831484258 ], [ 0.02146274968981743, 0.12905937433242798, -0.0017164299497380853 ], [ -0.03635210916399956, 0.534143328666687, 0.0018520699813961983 ], [ -0.030165309086441994, 0.5023348927497864, 0.0046628499403595924 ], [ -7.522839546203613, 0.34981465339660645, 0.008619080297648907 ], [ -7.555649280548096, 0.36802148818969727, -0.008138969540596008 ], [ 7.567407608032227, -0.3479015529155731, -0.0002881099935621023 ], [ 7.566522121429443, -0.3338325321674347, -0.006153469905257225 ], [ 0.019519230350852013, -0.5207210183143616, -0.001195100019685924 ], [ -0.017820730805397034, -0.5314392447471619, 0.00498643983155489 ], [ -0.02256361022591591, -0.14254815876483917, 0.006394150201231241 ], [ 0.005338829942047596, -0.14713622629642487, -0.006973249837756157 ], [ -7.56526517868042, -0.3474755585193634, 0.00527750002220273 ], [ -7.555380344390869, -0.34771621227264404, -0.004883769899606705 ] ]
[ [ 243.9822235107422, -0.039650000631809235, -0.027967000380158424 ], [ -0.039650000631809235, 66.00646209716797, 0.0026459998916834593 ], [ -0.027967000380158424, 0.0026459998916834593, 61.93733596801758 ] ]
true
null
null
null
null
null
7.575401
3.946552
null
CO_1092705561612420359845922
10927055616124203598459223515422588139794555834786977131552575440474586756830186305375548348972532870336482132486119759974696196905385540047468557991266258
2157803591957799236716179048040203026900092814347945111443034016926897030689103454873747863672963303505527624786595648616027912895164607569813145929152002
[ [ 2.2302310466766357, -5.518392086029053, 0 ], [ 2.2302310466766357, 5.518392086029053, 0 ], [ 0, 0, 10.414837837219238 ] ]
[ [ 1.9819819927215576, -0.9177150130271912, 3.9044859409332275 ], [ 1.9812580347061157, -0.9195230007171631, 9.112858772277832 ], [ 3.1849429607391357, 1.8416969776153564, 3.9064080715179443 ], [ 3.186086893081665, 1.840783953666687, 9.113607406616211 ], [ 0.9557690024375916, 1.8438940048217773, 3.905066967010498 ], [ 0.9566069841384888, 1.8458549976348877, 9.112264633178711 ], [ 2.1604089736938477, 4.6003007888793945, 3.9058570861816406 ], [ 2.160412073135376, 4.598762035369873, 9.113631248474121 ], [ 1.9812010526657104, 0.9184970259666443, 1.3015639781951904 ], [ 1.9802180528640747, 0.9147719740867615, 6.5091447830200195 ], [ 0.9556789994239807, -1.845329999923706, 1.3025139570236206 ], [ 0.9569900035858154, -1.84381103515625, 6.509090900421143 ], [ 3.186487913131714, -1.8409390449523926, 1.3008160591125488 ], [ 3.186974048614502, -1.8403990268707275, 6.509106159210205 ], [ 2.160460948944092, -4.600485801696777, 1.3014520406723022 ], [ 2.159404993057251, -4.596358776092529, 6.510834217071533 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_3_mp-41_elastic_B222_dist03_1_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_1052811643485500358161369
10528116434855003581613696780779516906960983688537450298092344183448440288436648035896289725742946825210685487302398477798064929900327710234124956399588370
2025-04-16T21:44:51
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-64.238014
[ [ -1.6093575954437256, 0.9994871616363525, 0.8658245205879211 ], [ 0.8631500005722046, -1.3215864896774292, -1.0582047700881958 ], [ 0.02448057010769844, 0.4315730333328247, 0.3307033181190491 ], [ -0.7375608086585999, -0.572586178779602, -0.8458549380302429 ], [ 1.495166301727295, -0.2561338543891907, 0.8907767534255981 ], [ -0.675656795501709, 2.5114498138427734, -0.5667233467102051 ], [ 1.7590508460998535, -0.5087727904319763, 0.9777068495750427 ], [ -1.1192913055419922, -1.2834107875823975, -0.5942702293395996 ] ]
[ [ 9.176467895507812, -0.2931700050830841, 5.090763092041016 ], [ -0.2931700050830841, 5.368498802185059, -0.37384700775146484 ], [ 5.090763092041016, -0.37384700775146484, -4.542972087860107 ] ]
true
null
null
null
null
null
2.661779
1.760982
null
CO_1296976335689692488529818
12969763356896924885298181872351891994974084435803001822123430722570563753358102778441092667310485061381904361766910812284426508520724689297140921685637709
4148569066463923692683959664022820872816896453831469560756081008872260904330908343301101399448228491086456360840171327209480015674806030800254797481257633
[ [ 3.011323928833008, -5.215765953063965, 0 ], [ 3.011323928833008, 5.215765953063965, 0 ], [ -1.8222229480743408, 0, 6.074076175689697 ] ]
[ [ -1.4417760372161865, 0.13606299459934235, 5.541238784790039 ], [ 0.02947000041604042, -0.3460499942302704, 2.967473030090332 ], [ 4.446715831756592, -2.208956003189087, 0.33890900015830994 ], [ 1.27640700340271, 2.5526680946350098, 3.585081100463867 ], [ -0.22126099467277527, -2.480334997177124, 5.606404781341553 ], [ 1.6132889986038208, -3.2932779788970947, 2.7675840854644775 ], [ 2.8128340244293213, 0.4358910024166107, 0.020519999787211418 ], [ 2.8964951038360596, -0.011769000440835953, 3.4690918922424316 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_4_mp-1056376_elastic_B222_dist03_11_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1050661892748611254401526
10506618927486112544015267604602507336732835881098753143759913681139377041279245034956550637226295598865086958480653064597709323306700717194358279345636565
2025-04-16T21:35:56
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-64.671883
[ [ -0.8331919312477112, -1.9374982118606567, -0.05120078846812248 ], [ -0.7382087707519531, 2.010558605194092, 0.5111735463142395 ], [ -1.052912712097168, 0.5724075436592102, 0.30802902579307556 ], [ 3.364419937133789, 0.04851397126913071, -0.1303757131099701 ], [ -0.5489841103553772, 0.8642206192016602, -0.7231305837631226 ], [ 0.1711888313293457, -0.9306708574295044, 1.1961003541946411 ], [ -1.6005735397338867, -0.7552995085716248, -0.10708197206258774 ], [ 1.2383308410644531, 0.12778916954994202, -1.003145456314087 ] ]
[ [ 3.9191040992736816, -0.9196599721908569, 0.6566100120544434 ], [ -0.9196599721908569, 1.0726059675216675, -2.5304200649261475 ], [ 0.6566100120544434, -2.5304200649261475, 2.59158992767334 ] ]
true
null
null
null
null
null
3.367295
1.88335
null
CO_1084466607137616910593320
10844666071376169105933200302014239008219506386866979242223191437720081324939207074051280848539883340707650344492105127824235942937992460949443866040790400
1704217780174086819088195971044171134127988406886706327104736498749132522221137746422437826896232656863282959791776626625703685804944888991842129116598197
[ [ 6.222592830657959, 0, 0 ], [ 2.9145638942718506, 5.27044677734375, 0 ], [ -1.5273840427398682, 0.8446450233459473, 5.817910194396973 ] ]
[ [ 1.6568609476089478, 0.6001870036125183, 1.5515799522399902 ], [ 3.253916025161743, 5.264420032501221, 4.339297771453857 ], [ 6.131866931915283, 2.4793810844421387, 0.35699400305747986 ], [ 4.956686973571777, 3.0262210369110107, 3.1471199989318848 ], [ 7.439813137054443, 5.3518900871276855, 1.6938910484313965 ], [ 3.145430088043213, 1.0490609407424927, 4.280685901641846 ], [ 2.48905611038208, 3.252509117126465, 2.4444549083709717 ], [ 1.1393460035324097, 3.4367001056671143, 5.457621097564697 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_4_mp-1056376_elastic_B222_dist03_8_2200_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4239/MD_8829392809605781739714239.json
null
{"materials-project-id": "mp-1056376", "temperature": 2200, "hash": "8829392809605781739714239218720153568819322549235041403226463319293838302096998037231087241949687588806659769753181152941514044966284670263786713427066130", "id": "MD_8829392809605781739714239"}
{"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_1050608368948346940399561
10506083689483469403995619908435280832356945300500568361504452360943509371854635210994936840913703642011008292645789160617989443261493228084440688638918838
2025-04-16T17:26:50
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-127.08522
[ [ -0.17233462631702423, -0.1156073734164238, 0.18369056284427643 ], [ 0.35166963934898376, 0.18993331491947174, 0.12667901813983917 ], [ 0.4157097041606903, 0.34462040662765503, 0.03427235037088394 ], [ 0.17474812269210815, 0.3863729238510132, -0.21231664717197418 ], [ -0.19204796850681305, 0.05955645814538002, -0.025777319446206093 ], [ -0.22879032790660858, 0.09368087351322174, 0.2094964236021042 ], [ 0.11923854798078537, -0.03343325853347778, -0.11777344346046448 ], [ -0.15926720201969147, -0.14059703052043915, -0.1748429238796234 ], [ -0.5431001782417297, -0.18293936550617218, 0.13206861913204193 ], [ -0.09374614804983139, 0.047939371317625046, 0.12976378202438354 ], [ 0.27820855379104614, 0.19834604859352112, 0.07561737298965454 ], [ -0.30163368582725525, 0.24522125720977783, -0.006371589843183756 ], [ -0.0690029114484787, -0.3622764050960541, -0.45660221576690674 ], [ -0.1319807767868042, -0.30929499864578247, 0.22216689586639404 ], [ 0.21820013225078583, 0.1952066272497177, 0.1268198937177658 ], [ 0.3341440260410309, -0.6167490482330322, -0.24681760370731354 ] ]
[ [ -32.69364547729492, -2.1042120456695557, 0.019940000027418137 ], [ -2.1042120456695557, -47.249149322509766, -0.5194090008735657 ], [ 0.019940000027418137, -0.5194090008735657, -33.58440017700195 ] ]
true
null
null
null
null
null
0.743606
0.389445
null
CO_3117952365585433435852910
3117952365585433435852910956786836427008577535466983584951986797053086298180961181865713581132116619094783471067125834546593470204368222886312959318460744
12244194807336768831318143648416156551358216381607371112930599714545178275191149003621262431440102905961304861588350344235980063875275961014075695322099247
[ [ 3.239232063293457, -7.293667793273926, 0 ], [ 3.239232063293457, 7.293667793273926, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.7539080381393433, -1.1844890117645264, 3.7285380363464355 ], [ 1.6996890306472778, -1.4529680013656616, 8.98945140838623 ], [ 3.0650808811187744, 2.0877559185028076, 3.9975481033325195 ], [ 3.148988962173462, 2.146665096282959, 9.084977149963379 ], [ 3.2277309894561768, -4.289320945739746, 3.731674909591675 ], [ 3.3159470558166504, -4.197348117828369, 8.956968307495117 ], [ 4.899158954620361, -1.1000759601593018, 3.8887779712677 ], [ 4.924102783203125, -1.2461739778518677, 9.031024932861328 ], [ 1.7040610313415527, 1.335463047027588, 1.279845952987671 ], [ 1.473620057106018, 0.6958039999008179, 6.49385404586792 ], [ 3.1130940914154053, 4.145713806152344, 1.3915270566940308 ], [ 3.441673994064331, 4.450210094451904, 6.543257236480713 ], [ 3.2888588905334473, -2.0822501182556152, 1.3090230226516724 ], [ 3.352457046508789, -2.010087013244629, 6.353747844696045 ], [ 4.722898006439209, 1.1322050094604492, 1.3706480264663696 ], [ 4.696453094482422, 1.5688960552215576, 6.604658126831055 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_0_mp-131_elastic_B222_dist03_2_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1015099347045965749191971
10150993470459657491919711734366418732180386338957921882360204657177784891237086442832995749321411017269282518356490619755992178682965504434209177987120496
2025-04-16T18:29:47
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-134.24202
[ [ -1.3134649991989136, -0.021601000800728798, -0.3004930019378662 ], [ 2.1989879608154297, -0.6584439873695374, 0.26180198788642883 ], [ -0.04862400144338608, -0.8029289841651917, -0.5994459986686707 ], [ -2.798243999481201, 1.4572410583496094, 0.06961800158023834 ], [ 0.7208080291748047, -0.8766379952430725, 0.6932740211486816 ], [ -1.216925024986267, -0.6821140050888062, -1.8613100051879883 ], [ 1.8836419582366943, -0.17414100468158722, 0.3631640076637268 ], [ -1.0368750095367432, 0.7881749868392944, -2.152750015258789 ], [ 0.22532999515533447, -0.574226975440979, 0.9155359864234924 ], [ 0.4935770034790039, 0.3551509976387024, -0.7478659749031067 ], [ 1.3778879642486572, 1.903743028640747, 0.19686199724674225 ], [ 0.13933999836444855, -0.7948340177536011, -1.3253350257873535 ], [ 0.2427310049533844, -0.10343500226736069, 0.5839290022850037 ], [ -1.9131900072097778, -0.28247401118278503, 0.6411129832267761 ], [ 2.2299160957336426, 0.03859600052237511, 1.8636729717254639 ], [ -0.8569480180740356, 0.023592999204993248, -0.28675299882888794 ], [ -0.32798299193382263, 0.40435999631881714, 1.6848939657211304 ] ]
[ [ 25.17914581298828, -9.81523323059082, -1.5561672449111938 ], [ -9.81523323059082, 25.003278732299805, -5.292359352111816 ], [ -1.5561672449111938, -5.292359352111816, 30.465343475341797 ] ]
true
null
null
null
null
null
3.15572
1.773236
null
CO_4495165758727353185573132
4495165758727353185573132204941476404811904139600640120653521794245203319560165610556923427445396258147465896105479831825665281181382822467336373597431965
12435422668004419717863348600795586606159621271488386703427667441116022176542994366553235352742384694220205097632848439798735497132560136029729675972544960
[ [ 6.465776443481445, 0, 0 ], [ -3.2328882217407227, 5.599526882171631, 0 ], [ 0, 0, 10.296829223632812 ] ]
[ [ 3.670419931411743, 1.6910099983215332, 9.735569953918457 ], [ 2.644700050354004, 2.348099946975708, 3.695460081100464 ], [ -0.4125100076198578, 2.2162399291992188, 8.871620178222656 ], [ -0.3238300085067749, 1.6744799613952637, 3.521470069885254 ], [ 1.2332299947738647, 0.4106700122356415, 7.944990158081055 ], [ 0.9138200283050537, 4.641580104827881, 3.7366299629211426 ], [ 3.8348701000213623, 0.6173200011253357, 1.685379981994629 ], [ 1.3348300457000732, 1.7481800317764282, 1.294119954109192 ], [ 1.0102299451828003, 2.1309800148010254, 5.804599761962891 ], [ 0.5874500274658203, 4.637440204620361, 8.796110153198242 ], [ 3.472249984741211, 0.7472699880599976, 6.2635297775268555 ], [ -0.9551399946212769, 3.69815993309021, 1.2618000507354736 ], [ -2.1832799911499023, 5.032050132751465, 3.1980199813842773 ], [ -0.9916599988937378, 3.8740899562835693, 5.825960159301758 ], [ 2.4676599502563477, 4.899199962615967, 5.544380187988281 ], [ 3.338059902191162, 3.3329999446868896, 7.769050121307373 ], [ 3.0034899711608887, 4.8425397872924805, 0.02370999939739704 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_0_mp-131_interstitials_HCP2_interTdB_2200_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8465/MD_1242681989026378489058465.json
null
{"materials-project-id": "mp-131", "temperature": 2200, "hash": "12426819890263784890584659996990131482681021214171217212790324473523902146685867354213608051322489143234082633784465177310601188924777179692339607114687491", "id": "MD_1242681989026378489058465"}
{"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_4545033828650163084757271
4545033828650163084757271994153837651371731504831912852812688931464815698551154596353540308216068807101334506113777385770720931630739435579716026194923975
2025-04-16T18:46:38
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-129.428162
[ [ 1.3079010248184204, -2.3921470642089844, 2.258380889892578 ], [ 0.9199730157852173, -0.715686023235321, -0.2269050031900406 ], [ -1.6289329528808594, 0.9448320269584656, 2.510098934173584 ], [ -1.0297390222549438, 0.8726130127906799, 1.0023490190505981 ], [ 0.3664909899234772, -0.5847970247268677, 0.5409839749336243 ], [ -0.8540570139884949, 0.24541600048542023, -0.0980760008096695 ], [ -0.920009970664978, 1.1955660581588745, 0.09083099663257599 ], [ -0.3871369957923889, 0.23149099946022034, -2.823767900466919 ], [ -0.2407270073890686, -1.822322964668274, 1.0363659858703613 ], [ 0.7587010264396667, -1.832527995109558, -0.4533669948577881 ], [ -0.002136999974027276, 1.238638997077942, 1.4084709882736206 ], [ 0.3029769957065582, -0.4433459937572479, -0.7428169846534729 ], [ 1.1645070314407349, 1.6973170042037964, -2.6487910747528076 ], [ 0.04137500002980232, 1.9993489980697632, -2.5039029121398926 ], [ 0.18771399557590485, -1.4109450578689575, 1.7446600198745728 ], [ 0.01298299990594387, 0.7765920162200928, -1.09443998336792 ] ]
[ [ 6.518834590911865, 2.414665937423706, -1.7143408060073853 ], [ 2.414665937423706, 15.671847343444824, -3.890514612197876 ], [ -1.7143408060073853, -3.890514612197876, 19.383773803710938 ] ]
true
null
null
null
null
null
3.540234
2.048643
null
CO_8654022413184419282774696
8654022413184419282774696012569026764865250776716653428513798972385305622112020041833588799242716973469972363219622586349228901685422500036897234073863060
9928968567774311935432515508706678649604950151870880118617226456453777684661729060816761746716261831146988204121771943984307068192617004206079545753375216
[ [ 6.583636283874512, 0, 0 ], [ 3.0836687088012695, 5.5762434005737305, 0 ], [ -2.6189095973968506, 1.4482598304748535, 9.975605964660645 ] ]
[ [ 3.545639991760254, 3.5687999725341797, 3.4200398921966553 ], [ 5.998660087585449, 5.932779788970947, 8.909119606018066 ], [ 8.667790412902832, 5.886710166931152, 3.3378500938415527 ], [ -1.2744899988174438, 2.1788198947906494, 8.570810317993164 ], [ 2.459670066833496, 0.6115999817848206, 3.6227500438690186 ], [ 1.6753499507904053, 2.9399900436401367, 8.559980392456055 ], [ 0.6187700033187866, 2.8529601097106934, 3.691740036010742 ], [ 3.1753199100494385, 5.239099979400635, 9.211979866027832 ], [ 2.0928900241851807, 2.6812100410461426, 0.8974300026893616 ], [ 1.226040005683899, 4.807809829711914, 6.296239852905273 ], [ 6.8225998878479, 5.15132999420166, 1.1228599548339844 ], [ 4.661839962005615, 4.255040168762207, 6.592589855194092 ], [ 3.731220006942749, 5.15526008605957, 1.3904399871826172 ], [ 3.160059928894043, 1.3957799673080444, 6.515110015869141 ], [ 5.372849941253662, 2.276319980621338, 1.176259994506836 ], [ 0.27006998658180237, 1.2625399827957153, 6.489689826965332 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_3_mp-41_elastic_B222_dist03_8_2200_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4619/MD_3162313128594702633754619.json
null
{"materials-project-id": "mp-41", "temperature": 2200, "hash": "3162313128594702633754619783946766625970094909067441448552720976128241128712938311928497321898472683704646166650029758858983691823415931883229161652870520", "id": "MD_3162313128594702633754619"}
{"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_4537053995570227654307634
4537053995570227654307634101694615226465446069362978703693241104022584750567400102752374905897076618939405926867254007661410413375735701173514725209491598
2025-04-16T21:27:22
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-123.538521
[ [ -0.6711928844451904, -0.09913034737110138, -0.12851503491401672 ], [ -0.15190812945365906, 0.23180021345615387, 0.19402794539928436 ], [ 0.46023574471473694, -0.10828670114278793, 0.9938235282897949 ], [ -0.9232804179191589, -0.2614637613296509, -1.0053014755249023 ], [ -0.6739470362663269, 0.1326349973678589, 0.6519214510917664 ], [ -0.26586368680000305, -0.04275631159543991, -0.5049124956130981 ], [ -0.8690236210823059, 0.8910972476005554, -0.4744652807712555 ], [ -0.08878937363624573, 0.20322251319885254, 0.0800040066242218 ], [ 0.455769419670105, -0.07491301000118256, 0.4517518877983093 ], [ 0.23860019445419312, -0.5535761713981628, -0.7153208255767822 ], [ -0.28875935077667236, 0.0011364900274202228, 0.12003208696842194 ], [ 0.9290652871131897, -0.10265985131263733, 0.11925464123487473 ], [ 0.7000861763954163, -0.12753145396709442, 0.5002123117446899 ], [ 0.6939462423324585, -0.2731145918369293, -0.23781682550907135 ], [ 0.4548646807670593, 0.18361051380634308, -0.044718820601701736 ] ]
[ [ -2.93031907081604, -1.3353110551834106, 0.5224069952964783 ], [ -1.3353110551834106, -1.9489489793777466, 0.6396510004997253 ], [ 0.5224069952964783, 0.6396510004997253, -2.5118489265441895 ] ]
true
null
null
null
null
null
1.389763
0.772526
null
CO_6261862313013421133804335
6261862313013421133804335058709452478684978379839320374031548569384827533563880140297561521719436097484210062975518275322945359624584091615824976038382803
2925276884178145305258505416920968619797618186783126214333115643716292544519737005666904041935187155373150025659855884642730899277598345021864560860947239
[ [ 7.166547775268555, 0, 0 ], [ 0, 7.166547775268555, 0 ], [ 0, 0, 7.166547775268555 ] ]
[ [ 0.2873010039329529, 0.12033999711275101, 3.624519109725952 ], [ 0.01773899979889393, 3.5703330039978027, 0.04591900110244751 ], [ 7.049363136291504, 3.7017478942871094, 3.415602922439575 ], [ 3.778412103652954, 0.17026300728321075, 0.4204779863357544 ], [ 3.7631590366363525, 7.159966945648193, 3.561039924621582 ], [ 3.5622920989990234, 3.694119930267334, 0.042052000761032104 ], [ 3.8758699893951416, 3.5531249046325684, 4.007451057434082 ], [ 1.9577699899673462, 1.896746039390564, 1.860725998878479 ], [ 1.6169860363006592, 1.8178800344467163, 5.422730922698975 ], [ 1.81358003616333, 5.5017409324646, 2.030611038208008 ], [ 1.9137519598007202, 5.445374965667725, 5.401537895202637 ], [ 5.15081787109375, 2.0507619380950928, 1.9117710590362549 ], [ 5.535653114318848, 1.6209540367126465, 5.456027030944824 ], [ 5.457306861877441, 5.506204128265381, 1.735888957977295 ], [ 5.509458065032959, 5.598475933074951, 5.651449203491211 ] ]
[ true, true, true ]
Zr15
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
15
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_3_mp-41_vacancies_Vac_0_83" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4537604037374525065801670
4537604037374525065801670666758706585759321628962476321619738047775569852465058816128116605670540676119501417968072675393450751326479102867082085970204350
2025-04-16T20:36:09
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-134.353195
[ [ -5.259095191955566, 2.887162208557129, -1.737730860710144 ], [ -0.10201404988765717, 0.05852717161178589, 0.18752002716064453 ], [ 4.6983232498168945, 2.8903393745422363, -1.8427623510360718 ], [ 0.0018478099955245852, -0.03356390818953514, 0.36327409744262695 ], [ -0.4906403720378876, -9.428057670593262, -2.940694808959961 ], [ -0.41495534777641296, -0.05075680837035179, 6.565378189086914 ], [ -0.2767106294631958, 0.16537964344024658, -0.0862516313791275 ], [ 0.05419617146253586, -0.0063588800840079784, 0.2499757558107376 ], [ 0.2063485085964203, -0.1642765998840332, 0.041070081293582916 ], [ 0.09446597099304199, 0.13193297386169434, -0.47661060094833374 ], [ -0.06532975286245346, 0.029524410143494606, -0.03997056186199188 ], [ -0.17094193398952484, 0.15713410079479218, -0.790488064289093 ], [ 0.006103060208261013, 0.18574069440364838, 0.09017173200845718 ], [ 0.059025559574365616, 0.038695141673088074, -0.17809754610061646 ], [ -0.13704173266887665, 0.022657720372080803, 0.03563031181693077 ], [ 0.10828869789838791, -0.3372040390968323, -0.6684268712997437 ], [ 1.6882320642471313, 3.4529805183410645, 1.227880597114563 ] ]
[ [ 27.739599227905273, 4.057688236236572, -1.060716986656189 ], [ 4.057688236236572, 35.08452224731445, 1.5895390510559082 ], [ -1.060716986656189, 1.5895390510559082, 27.229522705078125 ] ]
true
null
null
null
null
null
9.888209
2.15964
null
CO_8179677938279758497414767
8179677938279758497414767884234617308859839667569510438218877179380501894993910112843305877192908076969414524446585467843742776797944468455754687186273613
12744807780384258206050326079746060427352762838550919969223300232354335748381655504350373179256746303263916021681274966196736207872227822165706602315571849
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 6.416932106018066, 0.036497000604867935, 10.273260116577148 ], [ 0.019260000437498093, 1.8554739952087402, 2.5771970748901367 ], [ 3.494494915008545, 0.2147739976644516, 10.209755897521973 ], [ 3.229266881942749, 1.880998969078064, 2.5870869159698486 ], [ 4.841436862945557, 2.6953659057617188, 10.265645980834961 ], [ -1.6071909666061401, 4.681609153747559, 2.6212589740753174 ], [ 1.62049400806427, 2.8091089725494385, 0.0037090000696480274 ], [ 1.5947339534759521, 4.652514934539795, 2.5860469341278076 ], [ 3.2155330181121826, 5.592926025390625, 5.145781993865967 ], [ -0.013907000422477722, 1.8249989748001099, 7.721170902252197 ], [ -0.005758999846875668, 5.590000152587891, 5.158401966094971 ], [ 3.2497780323028564, 1.879410982131958, 7.714405059814453 ], [ -1.606652021408081, 2.786850929260254, 5.136673927307129 ], [ -1.605694055557251, 4.659191131591797, 7.7169671058654785 ], [ 1.6301679611206055, 2.7895960807800293, 5.144598960876465 ], [ 1.6024659872055054, 4.6959638595581055, 7.736347198486328 ], [ -1.4483599662780762, 4.6606059074401855, 0.4586910009384155 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_0_mp-131_interstitials_HCP2_crowdionB2_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4533830909372455257296359
4533830909372455257296359957782085965419937580465979251995309112101138568449753788121820847983479467840668437087512167981839959322795358709516372405250913
2025-04-16T21:29:37
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-126.549767
[ [ 0.14376702904701233, -0.6310721039772034, 7.200000027296483e-7 ], [ 0.143755242228508, -0.6310586333274841, 0.000003999999989900971 ], [ 0.00011264999920967966, 0.02592433989048004, 0.00003356999877723865 ], [ 0.0001099700020859018, 0.025903059169650078, 0.00003764999928534962 ], [ -0.0003775999939534813, -0.9709477424621582, 0.000045709999540122226 ], [ -0.0003887699858751148, -0.9709298610687256, 0.000035709999792743474 ], [ -0.14380128681659698, -0.6306200623512268, 0.0000013200000239521614 ], [ -0.1437893956899643, -0.6306028962135315, -0.0000031399999897985253 ], [ 0.143623948097229, 0.6304334998130798, -0.000002969999968627235 ], [ 0.14362013339996338, 0.6304385662078857, 0.00000731999989511678 ], [ 0.0003025399928446859, 0.9715719819068909, -0.000038189999031601474 ], [ 0.0003095699939876795, 0.9715701937675476, -0.00004605000140145421 ], [ -0.00010558000212768093, -0.025679580867290497, -0.00003558000025805086 ], [ -0.00010658000246621668, -0.02568461000919342, -0.000032920001103775576 ], [ -0.14364776015281677, 0.6302894949913025, -0.0000058700002227851655 ], [ -0.14364765584468842, 0.6302906274795532, -0.000002550000090195681 ] ]
[ [ -27.175769805908203, -0.006459999829530716, 0.00014899999951012433 ], [ -0.006459999829530716, -34.59394454956055, 0.0003169999981764704 ], [ 0.00014899999951012433, 0.0003169999981764704, -24.60342788696289 ] ]
true
null
null
null
null
null
0.971572
0.572647
null
CO_1063731667442333467453485
10637316674423334674534858068569955699780285251154901786415459539842379360772426987186341247307822200421491646379740777288898452521389392919506001197952015
2953361726920914142079827894835393378419514859282288950551778131566798815719401793141783492483232787565376484056949416335501857508427869389535306694247822
[ [ 3.1860439777374268, -7.173910140991211, 0 ], [ 3.1860439777374268, 7.173910140991211, 0 ], [ 0, 0, 10.414837837219238 ] ]
[ [ 1.5930219888687134, -0.9197390079498291, 3.905564069747925 ], [ 1.5930219888687134, -0.9197390079498291, 9.112982749938965 ], [ 3.186047077178955, 1.8394620418548584, 3.905564069747925 ], [ 3.186047077178955, 1.8394620418548584, 9.112982749938965 ], [ 3.1860439777374268, -3.678924083709717, 3.905564069747925 ], [ 3.1860439777374268, -3.678924083709717, 9.112982749938965 ], [ 4.779068946838379, -0.919734001159668, 3.905564069747925 ], [ 4.779068946838379, -0.919734001159668, 9.112982749938965 ], [ 1.5930219888687134, 0.9197390079498291, 1.3018549680709839 ], [ 1.5930219888687134, 0.9197390079498291, 6.509274005889893 ], [ 3.1860439777374268, 3.678924083709717, 1.3018549680709839 ], [ 3.1860439777374268, 3.678924083709717, 6.509274005889893 ], [ 3.186047077178955, -1.8394620418548584, 1.3018549680709839 ], [ 3.186047077178955, -1.8394620418548584, 6.509274005889893 ], [ 4.779068946838379, 0.919734001159668, 1.3018549680709839 ], [ 4.779068946838379, 0.919734001159668, 6.509274005889893 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_3_mp-41_elastic_B222_dist03_2_4", "Zr_iter0_T550_3_mp-41_elastic_B222_dist03_2_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4532754223510336670429292
4532754223510336670429292552982261952430068996178593752070726088981098635797316865785434581879664694100214755339038472428071174751845876576150102632593468
2025-04-16T22:04:30
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-250.542404
[ [ -0.02657870016992092, 0.6065710186958313, -0.5826568603515625 ], [ -0.08458977937698364, -0.6774267554283142, 1.0636188983917236 ], [ 0.5917811393737793, -0.4200911521911621, 0.4539403021335602 ], [ -0.6685037612915039, -0.5725898146629333, -1.1629606485366821 ], [ 0.08954928070306778, 0.13173094391822815, -0.12768465280532837 ], [ 0.58171546459198, 0.5415608286857605, -0.3973541259765625 ], [ 0.273074746131897, 1.132633924484253, 0.19521790742874146 ], [ 0.3755910098552704, -0.5871956944465637, 0.5553928017616272 ], [ 0.030169809237122536, -0.4632686674594879, 0.12368287146091461 ], [ -0.23385724425315857, 0.38600167632102966, 0.44761204719543457 ], [ -0.5190061926841736, -0.8813574910163879, -0.2819088399410248 ], [ 0.5491209030151367, 0.9454904198646545, -0.02901322953402996 ], [ 0.34368014335632324, -0.3526311218738556, -0.040289148688316345 ], [ 0.6148313879966736, -0.5859118103981018, -0.8448461890220642 ], [ 0.8483866453170776, 0.9422304034233093, -1.0593043565750122 ], [ -0.648738443851471, 0.5578460693359375, 0.2795828878879547 ], [ -0.28690943121910095, -0.8548932075500488, -0.2243485301733017 ], [ -1.072277545928955, -0.5404409766197205, -0.5833084583282471 ], [ 0.09864207357168198, -0.6467965245246887, 0.027040110900998116 ], [ 0.5006887316703796, -0.34766465425491333, 0.6508626341819763 ], [ -0.044915709644556046, 0.4787774384021759, 0.051295798271894455 ], [ -0.7879801988601685, 0.031482189893722534, 0.39362260699272156 ], [ -0.31046155095100403, 0.048078130930662155, -0.7180651426315308 ], [ 1.0004762411117554, -1.3616141080856323, -0.333289235830307 ], [ 0.3872000277042389, 0.06589531898498535, -0.3801368772983551 ], [ 0.44036850333213806, 1.5734654664993286, 1.134583830833435 ], [ -0.036585669964551926, 1.3621398210525513, -0.16399714350700378 ], [ -0.9731438755989075, 0.3870587944984436, 0.5884484052658081 ], [ -0.35734444856643677, -0.14080387353897095, 0.40327969193458557 ], [ -0.01736035943031311, -0.736399233341217, 0.45678889751434326 ], [ -0.2080221027135849, 0.09172417223453522, 0.30957910418510437 ], [ -0.44898492097854614, -0.11368097364902496, -0.20537270605564117 ] ]
[ [ -56.302398681640625, 0.033789001405239105, -2.688591957092285 ], [ 0.033789001405239105, -35.54485321044922, 3.3751649856567383 ], [ -2.688591957092285, 3.3751649856567383, -43.22224807739258 ] ]
true
null
null
null
null
null
1.989221
0.943938
null
CO_1681768876003664955135433
168176887600366495513543329584256457014551515317286437589492384471242839602998213168946897446824960488344438171084550726207677515658484171372315412128047
2838163990384403327494703017069534244544218857749045834054131329017221243345452365564480533030789979894584633847078292828887532505152399122472684311202380
[ [ 11.795675277709961, 0, 0 ], [ 0, 9.073596000671387, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 11.108698844909668, 8.706147193908691, 0.1754470020532608 ], [ 1.0445480346679688, 8.809135437011719, 4.238402843475342 ], [ 10.63992977142334, 5.441507816314697, 0.12694600224494934 ], [ 0.3677160143852234, 4.667604923248291, 5.283876895904541 ], [ 5.292019844055176, 8.92086410522461, 0.22595100104808807 ], [ 4.47603702545166, 0.24697700142860413, 4.4225897789001465 ], [ 5.200235843658447, 4.583539009094238, 9.0222806930542 ], [ 4.152847766876221, 4.096933841705322, 4.335954189300537 ], [ 10.826827049255371, 2.0825819969177246, 2.5021190643310547 ], [ 11.007391929626465, 0.7046650052070618, 6.036959171295166 ], [ 11.520787239074707, 7.101987838745117, 2.585304021835327 ], [ 0.5777130126953125, 6.972494125366211, 6.957488059997559 ], [ 4.548407077789307, 2.5102689266204834, 1.8201539516448975 ], [ 4.894777774810791, 2.232239007949829, 7.277303218841553 ], [ 4.925396919250488, 6.223851203918457, 2.3700780868530273 ], [ 4.682659149169922, 7.27933406829834, 6.798329830169678 ], [ 2.1357219219207764, 0.4196290075778961, 1.5117210149765015 ], [ 2.4011270999908447, 0.625777006149292, 7.395112991333008 ], [ 1.2141859531402588, 4.428882122039795, 2.3940110206604004 ], [ 2.5678200721740723, 4.4688801765441895, 6.958230018615723 ], [ 7.4054460525512695, 0.158610001206398, 2.2818551063537598 ], [ 7.399816036224365, 0.05348199978470802, 6.748776912689209 ], [ 7.226863861083984, 4.325069904327393, 2.610013008117676 ], [ 6.26442289352417, 5.042137145996094, 6.442415237426758 ], [ 0.49368199706077576, 2.6392369270324707, 8.970033645629883 ], [ 1.870332956314087, 2.103018045425415, 3.9721031188964844 ], [ 2.1133410930633545, 5.94770622253418, 0.3841480016708374 ], [ 2.80745005607605, 6.621355056762695, 4.132507801055908 ], [ 7.5227370262146, 2.4114990234375, 8.930598258972168 ], [ 6.767314910888672, 2.3836560249328613, 4.601871967315674 ], [ 7.424077987670898, 6.689637184143066, 0.12923499941825867 ], [ 6.981190204620361, 7.205235004425049, 4.46212100982666 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_2_mp-8635_elastic_B222_dist03_0_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_4543555284625594731772791
454355528462559473177279122282047089443235373851593667520787807666562160058117726516644996988407639618114979408757823672895992482645115776405877461651391
2025-04-16T21:14:40
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-107.767868
[ [ -4.023820400238037, -1.0951189994812012, 1.50726318359375 ], [ -1.7633907794952393, -0.2939063012599945, 2.632298707962036 ], [ 1.5647915601730347, 0.21299493312835693, 1.1456007957458496 ], [ 0.9118044376373291, 0.2584257423877716, -0.7047472596168518 ], [ -2.2169618606567383, -1.532373070716858, -1.3649537563323975 ], [ -0.8337914347648621, -0.6841245293617249, 1.2692862749099731 ], [ 4.366457939147949, -0.5842257738113403, -1.0581196546554565 ], [ 3.471172571182251, 0.1445770561695099, -0.3365241289138794 ], [ -4.9193854331970215, -0.2736799120903015, -0.2664974629878998 ], [ -4.522061347961426, 1.3942331075668335, -0.22761571407318115 ], [ 1.3123632669448853, 1.2681963443756104, -0.8290764689445496 ], [ 0.7278886437416077, 1.4980422258377075, 0.3974730968475342 ], [ -0.5086209177970886, 0.45393550395965576, 0.5985029935836792 ], [ 0.060511328279972076, -0.9858130812644958, -0.8082473874092102 ], [ 3.1551668643951416, -0.06350815296173096, -0.7805793881416321 ], [ 3.2169711589813232, 0.2834392786026001, -1.1747055053710938 ] ]
[ [ 171.20431518554688, -0.251446008682251, -4.492999076843262 ], [ -0.251446008682251, 89.87113952636719, 0.5991250276565552 ], [ -4.492999076843262, 0.5991250276565552, 75.28742218017578 ] ]
true
null
null
null
null
null
4.934194
2.857201
null
CO_6361017356039451537303039
6361017356039451537303039084357256101507502554641923839569606798204790165525975109215686723843425071864563487241642509241937771725435224754358393810021337
4284422199339091429270138193779931934392607322376910134391892833913589792267582995135648959547780738888510405335100557393955858665285215341473107302146428
[ [ 2.2302310466766357, -5.518392086029053, 0 ], [ 2.2302310466766357, 5.518392086029053, 0 ], [ 0, 0, 10.414837837219238 ] ]
[ [ 2.3747830390930176, -0.4365139901638031, 3.808767080307007 ], [ 2.02646803855896, -0.6961150169372559, 9.419331550598145 ], [ 1.4023300409317017, -3.3731820583343506, 3.352238893508911 ], [ 3.083359956741333, 1.9966570138931274, 9.086705207824707 ], [ 1.5134869813919067, 2.1801059246063232, 4.569304943084717 ], [ 0.8771569728851318, 2.1421000957489014, 9.084056854248047 ], [ 2.256793975830078, 4.822659969329834, 3.9952940940856934 ], [ 4.1334547996521, -0.6367149949073792, 8.684776306152344 ], [ 2.072119951248169, 0.8997219800949097, 1.600803017616272 ], [ 1.9918949604034424, 0.34632301330566406, 6.953221797943115 ], [ 3.0233330726623535, 3.5255091190338135, 0.9737460017204285 ], [ 3.052522897720337, 3.1418449878692627, 6.286518096923828 ], [ 3.0760769844055176, -2.3072729110717773, 1.6539520025253296 ], [ 3.046966075897217, -1.8337960243225098, 6.728969097137451 ], [ 4.090402126312256, 0.39066699147224426, 0.9304180145263672 ], [ 4.0346550941467285, 0.8747900128364563, 6.190600872039795 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_3_mp-41_elastic_B222_dist03_1_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4546062362466176146779712
4546062362466176146779712841705975257292954169617648529445451666668446452703360324617936836186709121304566222999071933786320508759828726189424684607194852
2025-04-16T18:34:37
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-91.259644
[ [ 0.16599175333976746, -0.011720459908246994, -0.9518533945083618 ], [ -0.4817831516265869, 0.30314889550209045, -2.3321692943573 ], [ -0.8526983261108398, 0.8322288393974304, -0.8393781781196594 ], [ 0.856533408164978, -0.6609678268432617, -1.5470393896102905 ], [ -0.4164541959762573, -0.016402769833803177, -0.8145703673362732 ], [ 0.21181657910346985, 0.1694030910730362, -2.00229811668396 ], [ 0.3398994207382202, 1.077391266822815, -0.7376912832260132 ], [ -0.33263716101646423, -0.8005680441856384, -1.3197400569915771 ], [ 0.5477328300476074, 0.15311452746391296, 2.0035624504089355 ], [ -0.4910489320755005, -0.39770644903182983, 0.7848317623138428 ], [ -0.1738206148147583, -0.9020219445228577, 2.358269691467285 ], [ 0.2657032310962677, 0.6015726327896118, 1.0406992435455322 ], [ -0.38613197207450867, -0.12436947971582413, 1.0873916149139404 ], [ 0.7924674153327942, -0.13268901407718658, 0.14684231579303741 ], [ 0.9597007036209106, -1.1146056652069092, 1.9147752523422241 ], [ -1.005355954170227, 1.0242458581924438, 1.2086220979690552 ] ]
[ [ 76.01114654541016, 2.1094961166381836, 0.7651579976081848 ], [ 2.1094961166381836, 80.36489868164062, 0.8993009924888611 ], [ 0.7651579976081848, 0.8993009924888611, 220.63441467285156 ] ]
true
null
null
null
null
null
2.530868
1.606034
null
CO_1010554496562828843454292
10105544965628288434542925433115105068121177840859103733578984496220405022930879961396304025514188405851103143519787374592758049497147921680349296538989256
2495987994001243888320806385945364074975241754419880139102080704827050459007535606979463063050296145443996537502438878288237052711629279595233377362694179
[ [ 3.239232063293457, -5.610514163970947, 0 ], [ 3.239232063293457, 5.610514163970947, 0 ], [ 0, 0, 7.241107940673828 ] ]
[ [ 1.6212550401687622, -0.9446330070495605, 4.419577121734619 ], [ 1.6027480363845825, -0.9459840059280396, 2.2958030700683594 ], [ 3.0871169567108154, 1.9895379543304443, 4.535556793212891 ], [ 3.3694679737091064, 1.752228021621704, 2.43157696723938 ], [ 3.1716859340667725, -3.861259937286377, 4.481726169586182 ], [ 3.291248083114624, -3.6703760623931885, 2.3596789836883545 ], [ 4.993832111358643, -0.7291470170021057, 4.59318208694458 ], [ 4.7445549964904785, -1.1044069528579712, 2.479572057723999 ], [ 1.697733998298645, 1.0107009410858154, 0.734080970287323 ], [ 1.5628269910812378, 0.8734070062637329, 5.86012077331543 ], [ 3.1745219230651855, 3.650681972503662, 0.8113610148429871 ], [ 3.310288906097412, 3.830090045928955, 5.943077087402344 ], [ 3.166999101638794, -1.8544329404830933, 0.5096060037612915 ], [ 3.3355751037597656, -1.8871179819107056, 5.587993144989014 ], [ 4.991349220275879, 0.775754988193512, 0.800940990447998 ], [ 4.706520080566406, 1.1149569749832153, 5.947236061096191 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_0_mp-131_elastic_B222_dist03_5_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4540303694997981851052548
4540303694997981851052548808839861992985366637483222174378958967887569586290062805701188561352130913304761136434837321043561208285755169541101008706600183
2025-04-16T17:08:48
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-135.824493
[ [ -0.47744059562683105, 2.5490546226501465, 0.06394167989492416 ], [ -0.4668218791484833, -0.2830049693584442, -0.48010483384132385 ], [ -0.08676687628030777, 0.6428133249282837, 0.8931435346603394 ], [ -0.0717255026102066, 0.6153616905212402, -0.5456149578094482 ], [ 4.425782680511475, -2.77193284034729, 1.0817289352416992 ], [ 0.10464684665203094, 0.6018080115318298, -0.45961862802505493 ], [ -3.0002119541168213, -2.2446868419647217, 1.3403313159942627 ], [ -1.3317625522613525, -1.5760878324508667, -0.7140810489654541 ], [ -0.29797670245170593, 2.484044313430786, -0.17448343336582184 ], [ 0.6699011921882629, -1.5920329093933105, -0.24729983508586884 ], [ -0.20731794834136963, 0.022350750863552094, 0.1035163626074791 ], [ 1.751690149307251, 1.1829560995101929, 0.6314976215362549 ], [ 1.323132038116455, -1.1818779706954956, -0.1577596813440323 ], [ -0.7144240140914917, 1.5720635652542114, -0.0728645920753479 ], [ -1.5296489000320435, -0.39578333497047424, -0.26706016063690186 ], [ -0.5740100145339966, 1.0779567956924438, -2.9021198749542236 ], [ 0.48292678594589233, -0.7030670642852783, 1.9068198204040527 ] ]
[ [ 21.083227157592773, -2.866947889328003, -0.45910799503326416 ], [ -2.866947889328003, 16.91761589050293, -4.9003448486328125 ], [ -0.45910799503326416, -4.9003448486328125, 36.92115783691406 ] ]
true
null
null
null
null
null
5.333039
2.032469
null
CO_2913545859535120877211057
2913545859535120877211057814278801672151736233485005837500307342935998157128633336802358584156204214950679587965826474516517588123844789299930239994654956
671499551780006560917010925228005207165293715377512531245488728412454505519581911169942279639294426889181598778576644788996359176130851098787136402161376
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 0.05233500152826309, 2.4796969890594482, 3.157033920288086 ], [ 3.4758059978485107, 0.15716299414634705, 0.018334999680519104 ], [ 3.204690933227539, 2.0984039306640625, 2.3265790939331055 ], [ -1.543483018875122, 2.9931440353393555, 10.233370780944824 ], [ -2.0094940662384033, 5.325157165527344, 2.655689001083374 ], [ 1.7386829853057861, 3.0264930725097656, 0.14733999967575073 ], [ 1.7127799987792969, 5.453658103942871, 2.7664101123809814 ], [ 3.362823963165283, 5.352517127990723, 5.171586036682129 ], [ -0.19203099608421326, 1.5442910194396973, 7.385311126708984 ], [ -0.0593160018324852, 5.064004898071289, 5.14700984954834 ], [ 3.2073750495910645, 1.427103042602539, 7.808155059814453 ], [ 4.3717498779296875, 2.1410930156707764, 5.054714202880859 ], [ -1.604949951171875, 4.369629859924316, 7.396121025085449 ], [ 1.7880719900131226, 2.043929100036621, 5.259617805480957 ], [ 1.7526609897613525, 4.199991226196289, 7.502571105957031 ], [ -0.09259799867868423, 0.9375870227813721, 1.1331470012664795 ], [ -3.0051069259643555, 5.500024795532227, 9.189007759094238 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_interstitials_HCP2_db_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4554850480384144247841901
455485048038414424784190153204843611077336186989868534318204299376161818754183783574008357097964737268589941849640645038409519493242397758974188120801064
2025-04-16T19:49:43
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-131.154388
[ [ -1.4956790208816528, 0.5071966648101807, 0.8131873607635498 ], [ 1.0460766553878784, 0.09307228028774261, 0.3266761004924774 ], [ 0.5537663698196411, 0.8397124409675598, -0.6675077080726624 ], [ 0.5056667327880859, -0.8491648435592651, -0.08050481230020523 ], [ 0.4444000720977783, -0.7370267510414124, 0.7805019021034241 ], [ 0.28437766432762146, 1.7501814365386963, -0.8900925517082214 ], [ 0.2527962923049927, -1.8765567541122437, -0.6223528981208801 ], [ -1.7248872518539429, -2.2949869632720947, 0.5535043478012085 ], [ -1.1248828172683716, 0.37636539340019226, 1.4245911836624146 ], [ -0.4927467703819275, -1.5047857761383057, 0.7126930952072144 ], [ 0.2994098961353302, 1.5099228620529175, -0.5941082239151001 ], [ 0.8661621809005737, -0.5678158402442932, -0.7464138269424438 ], [ 0.5677825808525085, -0.5131915211677551, -0.890802800655365 ], [ -1.2648805379867554, 1.5480352640151978, 0.3334105610847473 ], [ 0.9902365803718567, 0.7247524261474609, 0.41506117582321167 ], [ 0.292378693819046, 0.9942221641540527, -0.8678474426269531 ] ]
[ [ 2.3602209091186523, 3.2212700843811035, -1.6113569736480713 ], [ 3.2212700843811035, 12.534978866577148, -0.6472669839859009 ], [ -1.6113569736480713, -0.6472669839859009, 10.44205093383789 ] ]
true
null
null
null
null
null
2.923793
1.593931
null
CO_7732229638786361797343280
773222963878636179734328085911293248715753663679494615939745103506127041719864613590141180720698596248947661155414457787750934065981334253239041549513299
3926459974437189362160598095902017595297187404748943126732894200806838838732164072887867590699225105257281262122539382805251983749815061247256894802448999
[ [ 3.1860439777374268, -5.518392086029053, 0 ], [ 3.1860439777374268, 5.518392086029053, 0 ], [ -3.124450922012329, 0, 10.414837837219238 ] ]
[ [ 1.8375040292739868, -0.6878489851951599, 3.5456149578094482 ], [ 1.7944849729537964, -1.1737829446792603, 8.91748046875 ], [ 2.676506996154785, 2.289047956466675, 4.231736183166504 ], [ -0.3221699893474579, -3.448029041290283, 9.187387466430664 ], [ 2.740557909011841, -3.2779030799865723, 3.6322450637817383 ], [ 0.13778699934482574, 1.4350500106811523, 9.143136024475098 ], [ 4.762001037597656, -0.11032699793577194, 4.263704776763916 ], [ -1.3968009948730469, -0.6403589844703674, 9.103434562683105 ], [ 1.5936130285263062, 0.5996050238609314, 1.0194549560546875 ], [ 1.735579013824463, 0.9291890263557434, 6.294122219085693 ], [ 3.355211019515991, 2.9005069732666016, 1.5153419971466064 ], [ -0.001272000023163855, -1.491776943206787, 6.691376209259033 ], [ 3.2036190032958984, -2.0591650009155273, 1.3147549629211426 ], [ 0.4271030128002167, 3.39534592628479, 6.361637115478516 ], [ 4.720890045166016, 0.26195600628852844, 1.195180058479309 ], [ 1.4098080396652222, -4.43989896774292, 6.902095794677734 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_3_mp-41_elastic_B222_dist03_11_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4556869325539096479340126
4556869325539096479340126981656946911839165190989629399564870084222344998741202588578034249820128052501367174481848251659922648579679160950546196407579966
2025-04-16T20:32:44
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-131.214371
[ [ 0.651989758014679, 0.8565664291381836, 1.855172038078308 ], [ 1.213423490524292, 0.7180699706077576, 1.5720932483673096 ], [ -0.05368926003575325, -0.12328595668077469, 1.9529569149017334 ], [ -0.48040539026260376, -0.3368709087371826, 1.7528749704360962 ], [ 0.3704479932785034, 0.6151896715164185, 2.5254552364349365 ], [ 0.06546846777200699, 0.8630550503730774, 1.4609326124191284 ], [ -0.8111618757247925, 0.2098369598388672, 0.7355201840400696 ], [ -1.424370288848877, 0.4684896767139435, 1.4322391748428345 ], [ 0.35391801595687866, -0.6487598419189453, -1.5248990058898926 ], [ 0.663349986076355, -0.6300256252288818, -1.1091852188110352 ], [ -0.31190454959869385, -0.549831748008728, -2.49577260017395 ], [ 0.3716687858104706, -0.6776708960533142, -2.1481924057006836 ], [ 0.42834287881851196, 0.7609182000160217, -1.830665111541748 ], [ -0.0766906812787056, 0.23406623303890228, -1.4959170818328857 ], [ -0.550011157989502, -1.2605619430541992, -1.4883157014846802 ], [ -0.4104383885860443, -0.4992431402206421, -1.194392442703247 ] ]
[ [ 11.384319305419922, -2.240791082382202, -2.381916046142578 ], [ -2.240791082382202, 9.463074684143066, 15.573240280151367 ], [ -2.381916046142578, 15.573240280151367, 30.41103744506836 ] ]
true
null
null
null
null
null
2.625569
1.905846
null
CO_9320087694604116398742986
9320087694604116398742986652923656585708705679937701751832572185908137213458767301803323310283841682957811491032578738814006078579848542079336499919850922
4802676319361094107599904892663883035917212302328845201778562349045550956835937845529865757312808694899809926456113284970469940122464809104300782834404192
[ [ 3.1860439777374268, -5.518392086029053, 1.6555180549621582 ], [ 3.1860439777374268, 5.518392086029053, -1.6555180549621582 ], [ 0, 0, 10.414837837219238 ] ]
[ [ 1.598567008972168, -0.6606529951095581, 3.831834077835083 ], [ 1.58052396774292, -0.8301600217819214, 9.125480651855469 ], [ 3.1248269081115723, 2.208281993865967, 3.049586057662964 ], [ 3.2233219146728516, 2.1999258995056152, 8.236625671386719 ], [ 3.1465580463409424, -3.430501937866211, 4.775694847106934 ], [ 3.2681639194488525, -3.5940260887145996, 10.086142539978027 ], [ 4.874197959899902, -0.6323410272598267, 4.059560775756836 ], [ 4.954723834991455, -0.6048219799995422, 9.177472114562988 ], [ 1.5823849439620972, 0.6676200032234192, 1.1940430402755737 ], [ 1.4723520278930664, 0.6262770295143127, 6.407262802124023 ], [ 3.2093660831451416, 3.437366008758545, 0.45039498805999756 ], [ 3.035017967224121, 3.5416769981384277, 5.56492805480957 ], [ 3.231282949447632, -2.2818360328674316, 2.201965093612671 ], [ 3.197838068008423, -2.205095052719116, 7.409061908721924 ], [ 4.782686233520508, 0.714218020439148, 1.319018006324768 ], [ 4.694918155670166, 0.8440700173377991, 6.429633140563965 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_3_mp-41_elastic_B222_dist03_9_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4561850418513766634830831
4561850418513766634830831879267168775552707907104307072402232464184469899766432834662031363785734895703597365829014789925391015142410928269789068579931944
2025-04-16T15:44:32
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-67.364159
[ [ -0.27208760380744934, -0.39616021513938904, 0.017477989196777344 ], [ 0.2604312300682068, -0.10232284665107727, -0.3880537748336792 ], [ -0.13576385378837585, 0.0033575398847460747, -0.13406288623809814 ], [ -0.25474444031715393, -0.29846134781837463, 0.0007967600249685347 ], [ -0.20982450246810913, 0.41063812375068665, 0.44555428624153137 ], [ 0.03825398162007332, 0.600389301776886, 0.2815966010093689 ], [ 0.334301620721817, 0.06871136277914047, 0.2469445914030075 ], [ 0.23945443332195282, -0.2862395942211151, -0.4702187478542328 ] ]
[ [ -4.427827835083008, 1.7268010377883911, -1.0156500339508057 ], [ 1.7268010377883911, -1.527485966682434, -0.10646899789571762 ], [ -1.0156500339508057, -0.10646899789571762, -3.769045114517212 ] ]
true
null
null
null
null
null
0.664249
0.483701
null
CO_1199225790627255648724571
11992257906272556487245713733362238976015039011243931490494663404751627890488564897859859191364942464976595095704088902872776441782679642941649783297255772
3259985762096170422492303592741023175742648364613531425843563876649534874564508269561118172026065081323999791677680655641676053586165573231902304361037685
[ [ 6.022647857666016, 0, 0 ], [ -3.011323928833008, 5.215765953063965, 0 ], [ -0.9111109972000122, -1.578091025352478, 6.074076175689697 ] ]
[ [ 4.130247116088867, 1.687008023262024, 0.6893659830093384 ], [ 3.5355401039123535, 0.9285470247268677, 3.804939031600952 ], [ 1.954717993736267, 3.254538059234619, 5.090094089508057 ], [ 2.438507080078125, 4.040092945098877, 2.0541439056396484 ], [ 0.39515799283981323, 0.6251239776611328, 5.311142921447754 ], [ 0.787917971611023, 1.3992500305175781, 2.302541971206665 ], [ -0.6538749933242798, 4.352697849273682, 0.9485610127449036 ], [ -1.098899006843567, 3.6128220558166504, 4.095509052276611 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_4_mp-1056376_elastic_B222_dist03_11_550_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8119/MD_2794717748642297120678119.json
null
{"materials-project-id": "mp-1056376", "temperature": 550, "hash": "2794717748642297120678119497149442673116969819439930987492057854761307456696252229468431377444386556811013932429144904896825103976772433442406495755616181", "id": "MD_2794717748642297120678119"}
{"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_4536889299491147129759734
4536889299491147129759734188404142647541643990568512270237752658794752323542684938593370901186444249332187254973730861318345000901475068389525165259968421
2025-04-16T18:45:21
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-136.328781
[ [ -0.009567280299961567, 0.005227500107139349, 0.0012803999707102776 ], [ -0.07402768731117249, 0.010820469819009304, -0.007904269732534885 ], [ -0.009597149677574635, 0.005172810051590204, 0.0012842400465160608 ], [ -0.07405883073806763, 0.01076257973909378, -0.007902570068836212 ], [ -0.009531790390610695, 0.005178879946470261, 0.0012756299693137407 ], [ -0.07398831099271774, 0.010767590254545212, -0.007882880046963692 ], [ -0.009590189903974533, 0.005180149804800749, 0.0012751399772241712 ], [ -0.07405029982328415, 0.010773870162665844, -0.007878829725086689 ], [ 0.07405281811952591, -0.010811259970068932, 0.007902920246124268 ], [ 0.009584530256688595, -0.005229540169239044, -0.0012729299487546086 ], [ 0.07408806681632996, -0.01076355017721653, 0.007887010462582111 ], [ 0.009616199880838394, -0.005180819891393185, -0.0012656999751925468 ], [ 0.07401400059461594, -0.010758169926702976, 0.007885879836976528 ], [ 0.00955221988260746, -0.005168749950826168, -0.0012723800027742982 ], [ 0.07402896136045456, -0.01076607033610344, 0.007869520224630833 ], [ 0.009562189690768719, -0.0051783001981675625, -0.0012744900304824114 ] ]
[ [ -1.7041399478912354, -0.34320199489593506, 1.0879069566726685 ], [ -0.34320199489593506, -1.6250669956207275, -0.04957500100135803 ], [ 1.0879069566726685, -0.04957500100135803, -1.9514039754867554 ] ]
true
null
null
null
null
null
0.07528
0.0431
null
CO_1197215964952171110355035
11972159649521711103550359120861033572338105921495403294250776890383968340115319014531110226666878739917883958041667572153806239656517533261206291299947778
7892349063123070850701526733117696117535015342721380683776211981978860688015705623583216563293757091016572094275081372475331585873800980147464934912856984
[ [ 3.239232063293457, -5.610514163970947, 0 ], [ 3.239232063293457, 5.610514163970947, 0 ], [ 3.103332042694092, 0, 10.344440460205078 ] ]
[ [ 4.8588480949401855, 4.675421237945557, 3.879164934158325 ], [ 8.098079681396484, -0.9350929856300354, 9.051384925842285 ], [ 3.2392349243164062, 1.8701690435409546, 3.879164934158325 ], [ 6.478466987609863, -3.740345001220703, 9.051384925842285 ], [ 6.478460788726807, 1.8701690435409546, 3.879164934158325 ], [ 6.478460788726807, 1.8701690435409546, 9.051384925842285 ], [ 4.858850955963135, -0.9350879788398743, 3.879164934158325 ], [ 4.858850955963135, -0.9350879788398743, 9.051384925842285 ], [ 1.6196160316467285, 0.9350929856300354, 1.2930550575256348 ], [ 4.8588480949401855, -4.675421237945557, 6.465274810791016 ], [ 3.2392289638519287, 3.740345001220703, 1.2930550575256348 ], [ 6.478460788726807, -1.8701690435409546, 6.465274810791016 ], [ 3.2392349243164062, -1.8701690435409546, 1.2930550575256348 ], [ 3.2392349243164062, -1.8701690435409546, 6.465274810791016 ], [ 4.858850955963135, 0.9350879788398743, 1.2930550575256348 ], [ 4.858850955963135, 0.9350879788398743, 6.465274810791016 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_0_mp-131_elastic_B222_dist03_10_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4536648931138837425207834
4536648931138837425207834238524791251632969209066940436218526964067387057025553469737206486239032722843237563270398457771994695182005610965247436708760239
2025-04-16T18:26:36
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-139.215103
[ [ -0.3333350718021393, 1.100130558013916, 2.057616710662842 ], [ -0.386933833360672, 0.26565325260162354, 0.06671514362096786 ], [ 0.09002505242824554, -0.9747977256774902, -0.17835946381092072 ], [ 0.06712961196899414, -0.024398889392614365, -0.04451524838805199 ], [ 0.17169909179210663, 0.4139827787876129, 0.8328185677528381 ], [ -0.11632677167654037, 0.1744990050792694, 0.0007699700072407722 ], [ -0.04099579155445099, 0.05601811036467552, -0.08340082317590714 ], [ 0.5644010901451111, 0.43298032879829407, -0.42667481303215027 ], [ 0.8625578880310059, 1.0988304615020752, -1.4476649761199951 ], [ 0.3381973206996918, 1.1694655418395996, -0.15866026282310486 ], [ 0.6244251728057861, -0.4094337821006775, -0.17583592236042023 ], [ -0.7587938904762268, -0.9724242687225342, 0.3680833578109741 ], [ -0.3923576772212982, 0.2144709676504135, 0.32623690366744995 ], [ -0.1493522971868515, -0.4827893376350403, -0.162770077586174 ], [ -1.262271761894226, -0.6927533745765686, -1.1776195764541626 ], [ 1.0090832710266113, -1.1191967725753784, -0.3781680762767792 ], [ -0.2871703803539276, -0.25020042061805725, 0.5813333988189697 ] ]
[ [ 15.306962966918945, 0.15743599832057953, 2.7821528911590576 ], [ 0.15743599832057953, 16.99920654296875, 0.7492899894714355 ], [ 2.7821528911590576, 0.7492899894714355, 28.167640686035156 ] ]
true
null
null
null
null
null
2.356944
0.970039
null
CO_4632232244383101326477117
4632232244383101326477117872890827572551961760138203345439217889640666231884275465691215109280692559187093109663807266946318964317553613835483802126654155
7194800009266765291926382940915898040953644873700600709644254972907318950737330575691388243619074065526545055206955935565871665616363470444733693588413687
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ -0.026162000373005867, 2.001589059829712, 2.5988500118255615 ], [ 0.09753300249576569, 5.545991897583008, 0.0053530000150203705 ], [ 3.118604898452759, 1.9663619995117188, 2.6343610286712646 ], [ -1.6282720565795898, 2.8703320026397705, 0.046355001628398895 ], [ -1.470278024673462, 4.497582912445068, 2.742598056793213 ], [ 1.6858949661254883, 2.8952999114990234, 10.257604598999023 ], [ 1.6351360082626343, 4.702888011932373, 2.59379506111145 ], [ 3.129686117172241, 5.543216228485107, 5.188464164733887 ], [ -0.0530179999768734, 1.9238120317459106, 7.6478800773620605 ], [ -0.06621500104665756, 5.408254146575928, 5.164337158203125 ], [ 3.230436086654663, 1.8148260116577148, 7.773208141326904 ], [ -1.538573980331421, 2.846666097640991, 5.146809101104736 ], [ -1.5547139644622803, 4.590613842010498, 7.662682056427002 ], [ 1.6620299816131592, 2.7670810222625732, 5.151501178741455 ], [ 1.539391040802002, 4.481439113616943, 7.511596202850342 ], [ 0.6449220180511475, 0.35459399223327637, 1.024953007698059 ], [ 5.914599895477295, 0.12833799421787262, 9.201654434204102 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_0_mp-131_interstitials_HCP2_dbP_10", "Zr_iter0_T1300_0_mp-131_interstitials_HCP2_dbP_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4534904623573722512940288
4534904623573722512940288898373568589498054848190204252824583673277513132233910414214967295553732280339914632304308191811659849635693848640873305611623497
2025-04-16T17:20:02
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-125.103844
[ [ -0.981495201587677, 0.8299663662910461, 0.4852483868598938 ], [ 0.44749879837036133, 0.3788934051990509, -0.3422011137008667 ], [ 1.3149110078811646, 0.1127852126955986, -1.6088961362838745 ], [ 0.7890183925628662, -0.6719857454299927, 0.03156892955303192 ], [ 0.5041471719741821, -0.5875589847564697, -0.4305022358894348 ], [ -0.01062627974897623, 0.7879602313041687, -0.26648348569869995 ], [ 0.2336217164993286, -1.4149703979492188, 0.4874717891216278 ], [ -0.35361385345458984, -1.2948294878005981, 0.7258368730545044 ], [ 0.05052528157830238, 0.28482744097709656, -0.1874673217535019 ], [ -0.34461596608161926, -1.9154109954833984, 0.30370691418647766 ], [ 0.2938176989555359, 0.3450620472431183, 0.11347358673810959 ], [ 0.515731155872345, 0.709987461566925, 0.7451944351196289 ], [ -0.42532625794410706, 0.25427311658859253, 0.062145959585905075 ], [ -2.5474610328674316, 1.8500415086746216, 0.9217576384544373 ], [ -0.16461622714996338, -0.014968049712479115, 0.19028781354427338 ], [ 0.6785805821418762, 0.34569767117500305, -1.2313413619995117 ] ]
[ [ -11.775729179382324, 1.7948919534683228, 3.798640012741089 ], [ 1.7948919534683228, -7.800300121307373, -5.569057941436768 ], [ 3.798640012741089, -5.569057941436768, -16.678539276123047 ] ]
true
null
null
null
null
null
3.280526
1.208855
null
CO_4853516937066260703422456
4853516937066260703422456411242303585656040249566870237791402035873720384683690997531371060880785568256189506478137153847445911972045544504517743397695550
12192010059825683043997770655091506116736729912807988844988404723930035187056878459869380515917122111557741574596578863368964190344304535871958689160024769
[ [ 3.1860439777374268, -5.518392086029053, 0 ], [ 3.1860439777374268, 5.518392086029053, 0 ], [ 0, 0, 13.539289474487305 ] ]
[ [ 1.883484959602356, -0.8353170156478882, 3.2341649532318115 ], [ 1.7853180170059204, -1.2078460454940796, 9.027226448059082 ], [ 2.657226085662842, 2.297584056854248, 4.326714038848877 ], [ 2.8155629634857178, 2.4366209506988525, 9.716453552246094 ], [ 2.852055072784424, -3.401855945587158, 3.562001943588257 ], [ 3.4651710987091064, -3.9820289611816406, 9.11213493347168 ], [ 4.79657506942749, -0.21111799776554108, 4.081275939941406 ], [ 4.814279079437256, -0.478657990694046, 9.586344718933105 ], [ 1.4930169582366943, 0.4973660111427307, 0.6915220022201538 ], [ 1.6940269470214844, 0.8290910124778748, 6.376503944396973 ], [ 3.174921989440918, 3.047076940536499, 1.4018199443817139 ], [ 3.1769039630889893, 3.868237018585205, 6.800487041473389 ], [ 3.38940691947937, -2.264246940612793, 0.7303630113601685 ], [ 3.774286985397339, -2.181143045425415, 6.263916015625 ], [ 4.79620885848999, 0.44820499420166016, 1.0404980182647705 ], [ 4.408285140991211, 1.1380319595336914, 7.367276191711426 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_3_mp-41_elastic_B222_dist03_4_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4534612372449941243285690
4534612372449941243285690471496362817797604645598381942402835174226786732628966685939492959975993045359841719178608137713062582534738269092665278528366187
2025-04-16T17:43:54
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-124.159691
[ [ 0.1492992788553238, 0.167622908949852, 0.2160043567419052 ], [ 0.24289074540138245, 0.2637633681297302, 0.14044055342674255 ], [ 0.20854972302913666, -0.24676981568336487, -0.03659297153353691 ], [ 0.30295103788375854, 0.010607079602777958, 0.12497980147600174 ], [ 0.5768082737922668, 0.20070433616638184, -0.3487391471862793 ], [ 1.182299017906189, 0.0828847587108612, 0.30592647194862366 ], [ -0.16974449157714844, -0.21165497601032257, -0.4419298470020294 ], [ 0.24738186597824097, -0.21738199889659882, 0.3607027530670166 ], [ -0.07317399978637695, -0.05971879884600639, -0.30761370062828064 ], [ -0.1922571063041687, 0.05647394061088562, 0.3130970299243927 ], [ -0.05384249985218048, 0.22071267664432526, 0.31668856739997864 ], [ -0.46106037497520447, -0.29025426506996155, -0.30263447761535645 ], [ -0.6550241708755493, 0.5518298149108887, -0.27858173847198486 ], [ -0.3921594023704529, 0.016949480399489403, 0.5532287955284119 ], [ -0.9128386974334717, -0.54593425989151, -0.6149592995643616 ] ]
[ [ -5.753907203674316, 0.28671398758888245, -0.8685749769210815 ], [ 0.28671398758888245, -3.052618980407715, 2.3521170616149902 ], [ -0.8685749769210815, 2.352116107940674, -4.711967945098877 ] ]
true
null
null
null
null
null
1.228615
0.586538
null
CO_4492694075719971320347094
4492694075719971320347094816945700328472669273466006545249598155110157882213912928927103183689702115332583843863047788654681440524136809722083742125767072
1549597241269656344713197693929950961233718160483071345214083707600875862036436584596229747888910989605855070569102050917907156274988643112100822214572309
[ [ 7.166547775268555, 0, 0 ], [ 0, 7.166547775268555, 0 ], [ 0, 0, 7.166547775268555 ] ]
[ [ 0.11340399831533432, 0.08223100006580353, 3.440207004547119 ], [ 7.055519104003906, 3.5182158946990967, 0.0017389999702572823 ], [ 7.094292163848877, 3.7480130195617676, 3.7193000316619873 ], [ 3.5881459712982178, 0.08611299842596054, 0.24890300631523132 ], [ 3.592495918273926, 0.03757999837398529, 3.747019052505493 ], [ 3.4539589881896973, 3.628894090652466, 6.990160942077637 ], [ 3.8513801097869873, 3.794217109680176, 3.9840810298919678 ], [ 1.898792028427124, 2.0603480339050293, 1.8584049940109253 ], [ 1.6707390546798706, 1.6117199659347534, 5.559505939483643 ], [ 1.896975040435791, 5.214457035064697, 1.7750660181045532 ], [ 1.7040959596633911, 5.569660186767578, 5.436520099639893 ], [ 5.188823223114014, 2.094182014465332, 1.9947600364685059 ], [ 5.8087568283081055, 1.4313859939575195, 5.779868125915527 ], [ 5.709020137786865, 5.633158206939697, 1.5234999656677246 ], [ 5.8296098709106445, 5.73130989074707, 5.695316791534424 ] ]
[ true, true, true ]
Zr15
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
15
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_3_mp-41_vacancies_Vac_0_175" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4541688900711052724888728
4541688900711052724888728536315438499901945140886295244216717056088725880379083757860756447645458899157892081522496768046679617900649711410266685950395529
2025-04-16T21:27:46
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-137.562149
[ [ 0.9218810200691223, 1.241029977798462, 0.8611075282096863 ], [ 0.15550057590007782, 0.11234959959983826, -0.3398146331310272 ], [ -1.85171639919281, 1.0033999681472778, -1.2083549499511719 ], [ 0.753548264503479, -0.439647912979126, -0.24811920523643494 ], [ -0.9938717484474182, -1.486534595489502, -0.30523595213890076 ], [ -0.04151657968759537, 0.31599563360214233, -0.5620673894882202 ], [ 0.054254189133644104, -0.3751733899116516, 0.7357534766197205 ], [ -0.21025553345680237, -0.2660747170448303, -1.0455079078674316 ], [ 0.20804783701896667, 0.16088591516017914, -0.03810824826359749 ], [ -0.29841938614845276, -0.3206240236759186, 1.3814165592193604 ], [ -0.38343051075935364, 0.2869633138179779, 0.25942546129226685 ], [ 0.3470715880393982, -0.28184330463409424, 0.14204417169094086 ], [ -0.1713922917842865, -0.06140108034014702, -0.07351517677307129 ], [ 0.9773390889167786, 0.08451692759990692, -2.1270549297332764 ], [ 0.33144620060920715, -0.23146222531795502, -0.04514573886990547 ], [ 0.32310041785240173, -0.029321160167455673, 1.3831149339675903 ], [ -0.12157875299453735, 0.28692686557769775, 1.2300622463226318 ] ]
[ [ 21.626541137695312, -5.093990802764893, -3.3776750564575195 ], [ -5.093990802764893, 15.786172866821289, 1.1874070167541504 ], [ -3.3776750564575195, 1.1874070167541504, 30.4439697265625 ] ]
true
null
null
null
null
null
2.428124
1.07328
null
CO_9996837515754468719051829
9996837515754468719051829924545384971445311584803986127440238408383714554051338719105239232816195697480745570133156278507237120985888612124366492890944469
10252456840216592557745958837918768137028426638170745364945624349096826703630040531840285055087462223070597321750558345950086327143684716721945950391635398
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 5.957479953765869, 0.3099139928817749, 0.3128120005130768 ], [ 0.07852400094270706, 1.887768030166626, 2.8022329807281494 ], [ 0.37712401151657104, 5.374180793762207, 0.4769810140132904 ], [ 3.2037670612335205, 1.9730240106582642, 2.719172954559326 ], [ -0.7251099944114685, 2.946643114089966, 0.21121400594711304 ], [ -1.6424809694290161, 4.6890950202941895, 2.621022939682007 ], [ 2.058929920196533, 2.628596067428589, 0.02256999909877777 ], [ 1.6086430549621582, 4.611310958862305, 2.925123929977417 ], [ 3.173548936843872, 5.531064033508301, 5.090135097503662 ], [ 0.04641599953174591, 1.8323739767074585, 7.543618202209473 ], [ 3.2674059867858887, 0.05750599876046181, 5.1319990158081055 ], [ 3.232974052429199, 1.915421962738037, 7.69910192489624 ], [ 4.889625072479248, 2.6820569038391113, 5.077874183654785 ], [ -1.634045958518982, 4.617517948150635, 7.1567301750183105 ], [ 1.5951789617538452, 2.7861979007720947, 5.271233081817627 ], [ 1.5495949983596802, 4.686048984527588, 7.627126216888428 ], [ -2.2589049339294434, 4.507965087890625, 9.36905288696289 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_interstitials_HCP2_interOh_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1016760028023365528850329
10167600280233655288503294660959830392318867289529692779178939948161221357734729153151220923943467027526362793703102812469455474114995625547200832139068794
2025-04-16T21:51:46
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-113.837532
[ [ -5.252401351928711, 2.2524261474609375, -1.0802791118621826 ], [ 0.05521586909890175, 0.021817369386553764, 0.28098738193511963 ], [ 82.26331329345703, 54.14291000366211, -28.239465713500977 ], [ 0.1586385816335678, 0.16602736711502075, 0.3361630439758301 ], [ -1.793182134628296, -9.621931076049805, -2.1581132411956787 ], [ -0.9911335110664368, -0.3166143596172333, 6.219234943389893 ], [ -0.05479801073670387, 0.003905639983713627, 0.14266972243785858 ], [ 0.24963629245758057, 0.00812286976724863, 0.22192811965942383 ], [ 0.047644130885601044, -0.07742664963006973, 0.09558188170194626 ], [ -0.01767311990261078, -0.04535739868879318, -0.28211647272109985 ], [ -0.04468720033764839, 0.01852083019912243, 0.1554671972990036 ], [ 0.07877609878778458, 0.10934340953826904, -0.5316464304924011 ], [ -0.05395141988992691, 0.06948316842317581, 0.08731412887573242 ], [ -0.1417316496372223, -0.0646667629480362, -0.7131118178367615 ], [ 0.015379009768366814, 0.006595749873667955, 0.01427358016371727 ], [ 0.17506124079227448, 0.03984706103801727, -0.4519282281398773 ], [ -74.6942367553711, -46.713138580322266, 25.903026580810547 ] ]
[ [ 116.77713775634766, 65.08487701416016, -32.73126983642578 ], [ 65.08487701416016, 70.242431640625, -19.723106384277344 ], [ -32.73126983642578, -19.723106384277344, 33.09324264526367 ] ]
true
null
null
null
null
null
102.450841
12.946822
null
CO_2301887674768221796296159
2301887674768221796296159912299292690301163342273115453996576004465967253696716530980734156497431878898035634769837007160580932987752802350784656007143219
9858805196396851755687912903059345328152750553873290061262542248730615611727489090153800471557206353505375115863215966394167246137104365405668789043632022
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 0, 0, 0 ], [ 0, 1.86599600315094, 2.573499917984009 ], [ 3.2320001125335693, 0, 0 ], [ 3.2320001125335693, 1.86599600315094, 2.573499917984009 ], [ -1.6160000562667847, 2.7989940643310547, 0 ], [ -1.6160000562667847, 4.664989948272705, 2.573499917984009 ], [ 1.6160000562667847, 2.7989940643310547, 0 ], [ 1.6160000562667847, 4.664989948272705, 2.573499917984009 ], [ 0, 0, 5.146999835968018 ], [ 0, 1.86599600315094, 7.7204999923706055 ], [ 3.2320001125335693, 0, 5.146999835968018 ], [ 3.2320001125335693, 1.86599600315094, 7.7204999923706055 ], [ -1.6160000562667847, 2.7989940643310547, 5.146999835968018 ], [ -1.6160000562667847, 4.664989948272705, 7.7204999923706055 ], [ 1.6160000562667847, 2.7989940643310547, 5.146999835968018 ], [ 1.6160000562667847, 4.664989948272705, 7.7204999923706055 ], [ -1.2289999723434448, 4.789988040924072, 0.41100001335144043 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_0_mp-131_interstitials_HCP2_crowdionB2_9", "Zr_iter2_0_mp-131_interstitials_HCP2_crowdionB2_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1054848007700893754956610
1054848007700893754956610822725338420327336990678900002456522088435981877176412304508286675373751702296937632144635802182506820442829900110687551751141665
2025-04-16T16:33:13
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-139.341339
[ [ -1.2826459407806396, 0.35785600543022156, -0.03030399978160858 ], [ -0.7535750269889832, 1.137563943862915, -1.8895089626312256 ], [ 1.3203849792480469, 0.14844700694084167, -0.35126999020576477 ], [ 0.5935289859771729, 0.3280389904975891, -0.7621700167655945 ], [ 0.09931199997663498, -0.30063700675964355, -0.3924500048160553 ], [ 0.25069499015808105, -0.7892820239067078, 0.551393985748291 ], [ 0.751708984375, -0.4157809913158417, -0.28545498847961426 ], [ 0.08508899807929993, 0.12087699770927429, 0.505279004573822 ], [ -0.12942899763584137, -0.7601349949836731, 1.2775449752807617 ], [ 0.25105100870132446, -0.20887400209903717, -0.6152679920196533 ], [ -0.3062629997730255, -0.3465209901332855, -1.1900830268859863 ], [ 0.5909489989280701, 0.6872050166130066, 0.2970289885997772 ], [ -0.4975369870662689, 0.7603859901428223, 1.060142993927002 ], [ 0.1434980034828186, -0.46210798621177673, 0.4995670020580292 ], [ 0.45644399523735046, 0.5301589965820312, 0.7966750264167786 ], [ -0.3802730143070221, 0.2990509867668152, -0.11944200098514557 ], [ -1.1932059526443481, -1.0861669778823853, 0.6479380130767822 ] ]
[ [ 22.8972110748291, -1.9097731113433838, 0.8016985058784485 ], [ -1.9097731113433838, 15.601297378540039, 0.9813509583473206 ], [ 0.8016985058784485, 0.9813509583473206, 22.268728256225586 ] ]
true
null
null
null
null
null
2.330702
1.105675
null
CO_2385316523341383972695502
238531652334138397269550236541632565494197674259993844921877281554114801124875618173068462284754278578941116453772197095851564651338281872641134550496479
4244271497832999266580573395964839233854694427445259320261645226601612889754616858367781319657507240276066785933181560357720206697810731456606274022243344
[ [ 6.465776443481445, 0, 0 ], [ -3.2328882217407227, 5.599526405334473, 0 ], [ 0, 0, 10.296828269958496 ] ]
[ [ 0.23300999402999878, 5.555389881134033, 0.27211999893188477 ], [ 3.660330057144165, 1.4261599779129028, 3.114229917526245 ], [ 3.170490026473999, 5.598609924316406, 10.25979995727539 ], [ 0.2626599967479706, 1.6417700052261353, 2.7323100566864014 ], [ 0.8105000257492065, 2.9578299522399902, 9.438130378723145 ], [ 1.7224500179290771, 4.687170028686523, 2.796370029449463 ], [ -1.4564599990844727, 2.5956599712371826, 0.3413800001144409 ], [ -1.6026500463485718, 4.426599979400635, 2.6581499576568604 ], [ -0.00023999999393709004, 5.337870121002197, 5.200960159301758 ], [ 3.1145401000976562, 1.7966699600219727, 8.081279754638672 ], [ -3.0104498863220215, 5.330230236053467, 5.283360004425049 ], [ -0.22829000651836395, 1.4220999479293823, 7.522980213165283 ], [ 1.7862499952316284, 2.5132100582122803, 5.072800159454346 ], [ 1.5728399753570557, 4.646770000457764, 7.464310169219971 ], [ 4.948019981384277, 2.46412992477417, 5.262790203094482 ], [ -1.4628700017929077, 4.37939977645874, 7.879469871520996 ], [ 2.6529500484466553, 2.9618101119995117, 0.9487599730491638 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_0_mp-131_interstitials_HCP2_interTd_550_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0539/MD_1265425156488878603940539.json
null
{"materials-project-id": "mp-131", "temperature": 550, "hash": "12654251564888786039405393972366826321445193279400238507268696998651912619981476469644924782583231457744109052954112659783220566657370701753957416316652277", "id": "MD_1265425156488878603940539"}
{"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_1055719589251537395291264
10557195892515373952912642330566539245052169620468189624353830176855320156818997051366669978877741383893357632721289638522727801186293903629557245991601071
2025-04-16T16:08:59
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-44.517822
[ [ 0.3775085508823395, 0.4930339455604553, 3.6029109954833984 ], [ -0.3974248766899109, -0.5163889527320862, -3.4597465991973877 ], [ -1.0733052492141724, 1.3388841152191162, 9.17597484588623 ], [ 1.277543306350708, -1.3469101190567017, -8.499241828918457 ], [ -0.9583598971366882, 1.240772008895874, 10.18635368347168 ], [ 0.7514335513114929, -1.3822990655899048, -11.421154022216797 ], [ 0.556659996509552, 1.99993097782135, 11.590641975402832 ], [ -0.5340642929077148, -1.8270494937896729, -11.175812721252441 ] ]
[ [ 27.90761375427246, -0.015033000148832798, -1.4727989435195923 ], [ -0.015033000148832798, 28.219385147094727, 7.480179786682129 ], [ -1.4727989435195923, 7.480179786682129, 154.48353576660156 ] ]
true
null
null
null
null
null
11.775083
8.769804
null
CO_3503722991925153748403363
3503722991925153748403363983040135971406734891075921799988109481061430703759441205890824295613024875666653458379095916060542548249824935924282238354115529
2767148899825921237028485561005665767209014441211093925391312735249685135559829304207297799212305070068520284140346071935799279572045061638617191097862991
[ [ 3.011323928833008, -5.215765953063965, 0 ], [ 3.011323928833008, 5.215765953063965, 0 ], [ 0, 0, 4.251852989196777 ] ]
[ [ 3.039836883544922, -5.166216850280762, 0.4431450068950653 ], [ 5.991464138031006, -0.04777099937200546, 2.614387035369873 ], [ 4.436768054962158, -2.539094924926758, 0.4377700090408325 ], [ 1.5805070400238037, 2.5343220233917236, 2.6958439350128174 ], [ 4.478407859802246, 2.672261953353882, 0.29297199845314026 ], [ 1.5531400442123413, -2.6583240032196045, 2.5713369846343994 ], [ 3.058892011642456, 0.07325000315904617, 0.4011240005493164 ], [ 2.9628989696502686, -0.08419200032949448, 2.6915719509124756 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_4_mp-1056376_elastic_B222_dist03_5_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1055600765656747691744861
10556007656567476917448613946474527915651972619562663927109672392215933664262865522464118479880362571453048557889176731377903986689492211615912228203143139
2025-04-16T21:57:13
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-59.276073
[ [ 2.459233045578003, -4.023746013641357, 0.05873363837599754 ], [ 1.8526463508605957, -3.601003408432007, -0.07609385251998901 ], [ 2.7301998138427734, -2.4617433547973633, 0.015325560234487057 ], [ 2.6671977043151855, -2.2791848182678223, 0.040702130645513535 ], [ -2.6871731281280518, 2.323512315750122, -0.029723860323429108 ], [ -2.2696828842163086, 1.7908976078033447, -0.0053624799475073814 ], [ -2.5222787857055664, 4.2002387046813965, 0.03935987129807472 ], [ -2.2301175594329834, 4.051024913787842, -0.04294653981924057 ] ]
[ [ 13.265247344970703, -21.303386688232422, 0.13425500690937042 ], [ -21.303386688232422, 18.299203872680664, 0.01396000012755394 ], [ 0.13425500690937042, 0.01396000012755394, 0.3089680075645447 ] ]
true
null
null
null
null
null
4.899535
3.989875
null
CO_6307284903311592559166883
6307284903311592559166883808350482700372048922787057916187194951546618049558251878630046558804288861905680582317997086409780231998312522478669240197075386
6620642008194324917886703759362687595708333685627393090118467674731703228770197031255920975279384734730881039572492360135515488304826790507420633054405510
[ [ 3.011323928833008, -4.312368869781494, 0 ], [ 3.011323928833008, 6.1191630363464355, 0 ], [ 0, 0, 6.074076175689697 ] ]
[ [ 0.0032550001051276922, 0.0036379999946802855, 6.062066078186035 ], [ 0.023326000198721886, -0.022696999832987785, 3.0363829135894775 ], [ 1.4868760108947754, 2.6251349449157715, 0.011513999663293362 ], [ 1.505012035369873, 2.6136600971221924, 3.045466899871826 ], [ 4.5201191902160645, 3.4978549480438232, 6.067389965057373 ], [ 4.530055999755859, 3.5266730785369873, 3.0269200801849365 ], [ 3.014954090118408, 0.008476999588310719, 0.001069999998435378 ], [ 2.984347105026245, -0.014414000324904919, 3.0454928874969482 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_4_mp-1056376_elastic_B222_dist03_6_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1054359256382298682030119
10543592563822986820301196105615366676671188364939779706811710496104507553642225954611021332559697121843180892548735847637400499109404640812121197656996760
2025-04-16T16:26:57
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-255.088058
[ [ 0.5904409289360046, 0.38320404291152954, -0.23729759454727173 ], [ 0.1353827565908432, -0.32553941011428833, 2.815521240234375 ], [ -0.42091697454452515, 0.319336473941803, 0.0289092306047678 ], [ -0.4482991695404053, 0.12312693148851395, 0.7904277443885803 ], [ -0.5585156679153442, 0.6500148177146912, 0.17317895591259003 ], [ 2.621610641479492, 0.8489238023757935, 2.6185736656188965 ], [ 0.10677234828472137, 0.9830687642097473, -1.1254709959030151 ], [ 0.9719478487968445, -0.25811484456062317, 2.620180606842041 ], [ -0.21111732721328735, 2.1982972621917725, -2.4755043983459473 ], [ -0.14535541832447052, 1.3500057458877563, 0.33344385027885437 ], [ -1.1520823240280151, -2.050119161605835, -2.3138461112976074 ], [ 0.6616411805152893, 0.4888227581977844, 0.6494097709655762 ], [ 0.8707989454269409, -0.572921872138977, -0.2556655704975128 ], [ 1.675703763961792, -0.6014418005943298, 0.8895401954650879 ], [ -0.8885579705238342, 0.4494127333164215, -3.515925407409668 ], [ -0.8458421230316162, -0.02273578941822052, 0.2862564027309418 ], [ -2.299309253692627, -0.9019937515258789, -2.988215208053589 ], [ 0.07027330994606018, -1.3963483572006226, 2.06527042388916 ], [ -1.291377305984497, -1.600890040397644, -2.4469611644744873 ], [ -0.09145466983318329, 1.0360264778137207, -0.12366247922182083 ], [ -1.994585394859314, -0.5903092622756958, -1.8449684381484985 ], [ -0.06158940866589546, 0.9250339865684509, 1.289193034172058 ], [ 0.9395692348480225, -1.4212523698806763, -2.1990203857421875 ], [ 0.9698107838630676, -1.7551079988479614, 0.17860005795955658 ], [ 0.6128759980201721, -1.104647159576416, -0.9176220297813416 ], [ 0.875429630279541, 1.6513888835906982, 0.6439652442932129 ], [ 0.03955518826842308, 1.2923088073730469, -0.1571335345506668 ], [ -0.17297160625457764, 0.9828731417655945, 2.783614158630371 ], [ -0.23051020503044128, -0.46996253728866577, 0.20326800644397736 ], [ -1.1100229024887085, -0.40643253922462463, 1.3118820190429688 ], [ 0.17084231972694397, -1.08953857421875, -0.30666980147361755 ], [ 0.6099817156791687, 0.8857035636901855, 1.2267600297927856 ] ]
[ [ 25.19551658630371, -4.4618377685546875, 21.274423599243164 ], [ -4.4618377685546875, 32.52967071533203, 7.087841033935547 ], [ 21.274423599243164, 7.087841033935547, 22.219890594482422 ] ]
true
null
null
null
null
null
3.876835
1.980001
null
CO_8617958669712459907983006
8617958669712459907983006404702890940952856134566330082492670107737232734219157874427041707259024916242071746292608295584038544065966476045041218858789145
5509040781571049415272166534535961163360113712527353260251456234566705702938070278768283746114790735610933780570659132859430940731969253087833330337066707
[ [ 9.073596000671387, 0, 0 ], [ 0, 9.073596000671387, 0 ], [ 2.722079038619995, 0, 9.073596000671387 ] ]
[ [ 0.3922869861125946, 8.945011138916016, 0.3016990125179291 ], [ 9.407561302185059, 9.036091804504395, 4.046795845031738 ], [ 9.073768615722656, 5.100580215454102, 0.4924739897251129 ], [ 9.08122730255127, 4.338435173034668, 4.972550868988037 ], [ 7.9713921546936035, 8.788158416748047, 8.962492942810059 ], [ 4.0763678550720215, 9.031866073608398, 3.9942309856414795 ], [ 5.371520042419434, 4.413445949554443, 0.14112399518489838 ], [ 4.140072822570801, 4.198915004730225, 4.157934188842773 ], [ 9.06494140625, 2.168057918548584, 2.6555609703063965 ], [ 8.369647979736328, 1.5761280059814453, 6.641121864318848 ], [ 9.332868576049805, 7.0054402351379395, 2.7778589725494385 ], [ 8.76766300201416, 6.778039932250977, 6.540762901306152 ], [ 4.62968111038208, 2.4606029987335205, 1.9172940254211426 ], [ 4.191059112548828, 2.0280420780181885, 6.215467929840088 ], [ 4.890789985656738, 6.46259880065918, 2.658518075942993 ], [ 3.8185040950775146, 7.153934001922607, 6.746275901794434 ], [ 2.9278299808502197, 0.2334270030260086, 1.9613289833068848 ], [ 10.950002670288086, 0.3969239890575409, 6.391490936279297 ], [ 2.016529083251953, 4.643487930297852, 2.7253620624542236 ], [ 2.2174389362335205, 3.8330819606781006, 6.785806179046631 ], [ 7.114755153656006, 0.27933698892593384, 2.608604907989502 ], [ 6.30388879776001, 8.673931121826172, 6.237664222717285 ], [ 6.965550899505615, 4.667901039123535, 3.054136037826538 ], [ 5.764235973358154, 5.180422782897949, 6.5526862144470215 ], [ 1.872380018234253, 3.1269500255584717, 0.20367099344730377 ], [ 2.0772719383239746, 2.043548107147217, 4.160371780395508 ], [ 2.9310550689697266, 6.212760925292969, 0.33910199999809265 ], [ 2.4461140632629395, 6.693108081817627, 4.150054931640625 ], [ 7.548150062561035, 2.2753140926361084, 0.06703600287437439 ], [ 6.713313102722168, 2.4200599193573, 4.474039077758789 ], [ 7.143929958343506, 7.109116077423096, 0.6431699991226196 ], [ 6.6222028732299805, 6.976414203643799, 4.380061149597168 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_2_mp-8635_elastic_B222_dist03_10_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_1016561379383057071638664
10165613793830570716386642760428675065660741487671390056615410530180668066525349116169544443468788688279640639995869221798761653134272013302400645722273288
2025-04-16T18:24:27
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-135.863586
[ [ 0.23240399360656738, 0.0661109983921051, -0.9251919984817505 ], [ -0.49813398718833923, -1.73008394241333, -1.913369059562683 ], [ 0.29330599308013916, 0.686581015586853, 1.8047720193862915 ], [ -0.7163810133934021, 0.021623000502586365, 0.1329279989004135 ], [ -0.5020660161972046, -0.27017900347709656, 1.053205966949463 ], [ 0.5516650080680847, 0.18953999876976013, 0.30853599309921265 ], [ -0.8777409791946411, -0.17905999720096588, 1.1286159753799438 ], [ 1.009492039680481, 0.4961859881877899, -0.3896790146827698 ], [ -0.9463469982147217, -0.045517999678850174, -0.114267997443676 ], [ 0.6621299982070923, 0.6538230180740356, -2.1674790382385254 ], [ -0.18094199895858765, 1.8051539659500122, 0.5614609718322754 ], [ 1.069139003753662, -0.40192899107933044, 0.1392659991979599 ], [ -0.0522099994122982, -0.594048023223877, -0.603905975818634 ], [ -0.18865400552749634, -0.2206760048866272, -2.329622983932495 ], [ 0.35504600405693054, 1.195243000984192, 0.7824860215187073 ], [ -0.6686139702796936, -0.01808599941432476, 0.19290100038051605 ], [ 0.4579159915447235, -1.6547050476074219, 2.3393149375915527 ] ]
[ [ 21.166656494140625, 1.8362966775894165, -6.188220500946045 ], [ 1.8362966775894165, 13.825518608093262, -4.535543441772461 ], [ -6.188220500946045, -4.535543441772461, 34.69353103637695 ] ]
true
null
null
null
null
null
2.901746
1.493146
null
CO_9293041716157578321162037
9293041716157578321162037292566365689612559795480971523830623695900076122465909197359612705340162000775259395062599855391229128784589799105888185919105589
4276743328798650085325047265558443608483858918119648690027428634716446402060696553420218718988418976610686572000464873296679556529506035534750629717183485
[ [ 6.465882778167725, 0, 0 ], [ -3.2329413890838623, 5.599618911743164, 0 ], [ 0, 0, 10.296998023986816 ] ]
[ [ -1.399359941482544, 5.558849811553955, 7.919060230255127 ], [ 4.450900077819824, 2.571120023727417, 3.999690055847168 ], [ 3.7004799842834473, 4.505529880523682, 5.46196985244751 ], [ 0.6872199773788452, 2.1641199588775635, 3.4741098880767822 ], [ 2.6209700107574463, 1.7970999479293823, 9.571260452270508 ], [ -1.2418899536132812, 2.2323501110076904, 0.8224999904632568 ], [ 2.63319993019104, 2.075500011444092, 1.698830008506775 ], [ -1.1026400327682495, 4.965829849243164, 3.1349899768829346 ], [ 1.8489400148391724, 5.524940013885498, 8.41759967803955 ], [ 3.796099901199341, 3.093319892883301, 7.978819847106934 ], [ 2.309070110321045, 4.71599006652832, 3.041249990463257 ], [ 0.005410000216215849, 2.926219940185547, 8.731749534606934 ], [ 0.3808499872684479, 4.0604400634765625, 5.997889995574951 ], [ 0.6875, 4.785289764404297, 1.0106899738311768 ], [ 5.467770099639893, 0.9851999878883362, 5.851940155029297 ], [ 2.4731199741363525, 1.5073100328445435, 5.631649971008301 ], [ -2.670680046081543, 5.465789794921875, 0.06857000291347504 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_0_mp-131_interstitials_HCP2_crowdionB2_2200_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8465/MD_1242681989026378489058465.json
null
{"materials-project-id": "mp-131", "temperature": 2200, "hash": "12426819890263784890584659996990131482681021214171217212790324473523902146685867354213608051322489143234082633784465177310601188924777179692339607114687491", "id": "MD_1242681989026378489058465"}
{"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_1054692273216556495013877
10546922732165564950138770157084233393771963734894590417587423563802704666382451733065491251509481125458486296455918737844432027844325997511513321828536450
2025-04-16T21:44:51
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-66.671288
[ [ -0.6592130064964294, -0.06130144000053406, 0.14369162917137146 ], [ -1.1784400939941406, 0.20067451894283295, -0.17434991896152496 ], [ 0.1304231733083725, 0.5391284227371216, 0.02140597067773342 ], [ 0.007456750143319368, 0.46003684401512146, 0.055125221610069275 ], [ -0.00529717979952693, -0.40648600459098816, -0.09417115896940231 ], [ -0.0975593701004982, -0.8391615152359009, 0.02722145989537239 ], [ 0.6053163409233093, -0.07822144031524658, 0.09669376164674759 ], [ 1.1973686218261719, 0.18520435690879822, -0.07564324140548706 ] ]
[ [ -2.1406900882720947, 0.07471299916505814, 0.1356240063905716 ], [ 0.07471299916505814, -5.321253776550293, -0.20097500085830688 ], [ 0.1356240063905716, -0.20097500085830688, 0.3949100077152252 ] ]
true
null
null
null
null
null
1.213966
0.749809
null
CO_5926232395488060504426185
5926232395488060504426185651060810621504944911045162901466965170184730443814914731914812710011553188667128680579378537505938597922462103375584082158687735
10647357231818691593716104865330147420467739153729674878513755339114511136509759478075273444016514580622964394297610539807989005528381692677793319278037168
[ [ 3.011323928833008, -5.215765953063965, -1.5647300481796265 ], [ 3.011323928833008, 5.215765953063965, 1.5647300481796265 ], [ 0, 0, 6.074076175689697 ] ]
[ [ 3.008613109588623, -5.198547840118408, 4.485682010650635 ], [ 0.036768000572919846, -0.03485000133514404, 3.035588026046753 ], [ 4.473414897918701, -2.5654358863830566, 4.532329082489014 ], [ 4.5092339515686035, -2.588325023651123, 1.4892109632492065 ], [ 4.529655933380127, 2.573219060897827, 1.5512290000915527 ], [ 1.5377509593963623, -2.585671901702881, 3.016874074935913 ], [ 3.02764892578125, 0.006556000094860792, 0.0022100000642240047 ], [ 2.9675068855285645, -0.03847600147128105, 3.0537209510803223 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_4_mp-1056376_elastic_B222_dist03_8_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1016460077089614321143197
10164600770896143211431975832897235348207431206734187567043717410999973118288983327027217278005436792855678208594968635065845350743394692184874482642107340
2025-04-16T18:24:30
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-136.955872
[ [ 1.2899448871612549, 2.793600082397461, 2.744518995285034 ], [ -0.8146222233772278, 0.23231954872608185, -0.06614495068788528 ], [ 0.5654554963111877, -0.4324483871459961, -0.0030628300737589598 ], [ -0.38847872614860535, 0.07903522253036499, -0.20271208882331848 ], [ -0.2979372441768646, 0.28314632177352905, 0.4569268226623535 ], [ -0.5699600577354431, 0.14885564148426056, 0.08153285086154938 ], [ -2.0321719646453857, -2.081066131591797, 2.030078172683716 ], [ 0.36933594942092896, 0.19502100348472595, -0.20607607066631317 ], [ 1.247169017791748, 2.7526140213012695, -2.4766907691955566 ], [ -0.3682969808578491, 0.5091902613639832, -0.05819530040025711 ], [ 0.3867429494857788, -0.21417422592639923, -0.1758856326341629 ], [ -0.2276688665151596, 0.08027583360671997, 0.004179949872195721 ], [ -0.18701480329036713, 0.051836881786584854, -0.2739160656929016 ], [ -0.053619928658008575, -0.8324100375175476, -0.0012078499421477318 ], [ -2.204840898513794, -2.0070300102233887, -1.8777339458465576 ], [ 1.5602494478225708, -0.9139021039009094, -4.405782699584961 ], [ 1.7257848978042603, -0.6449649930000305, 4.430325984954834 ] ]
[ [ 15.593709945678711, 9.279373168945312, 0.5201990008354187 ], [ 9.279373168945312, 24.218477249145508, 0.02915400080382824 ], [ 0.5201990008354187, 0.02915400080382824, 34.18128204345703 ] ]
true
null
null
null
null
null
4.798135
1.815386
null
CO_9732977905761554356042441
9732977905761554356042441426576907849293764855964142152604084847487935174808185336514533540527364304463953747852482393501561226140522729311958075359216600
2293753234011658159036371236311507128759010688666484133935127378214051901055065788388818157230176576914792917438442306722177177209474093072137350507803904
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 0.03474999964237213, 1.9543650150299072, 2.617213010787964 ], [ -0.10077899694442749, 5.5557332038879395, 0.0014430000446736813 ], [ 3.2041430473327637, 1.9086790084838867, 2.603564977645874 ], [ -1.6444380283355713, 2.8813419342041016, 0.016101999208331108 ], [ -1.6067090034484863, 4.650415897369385, 2.572721004486084 ], [ 1.6324360370635986, 2.829211950302124, 10.279330253601074 ], [ 1.5162999629974365, 4.54213285446167, 2.7705910205841064 ], [ 3.190412998199463, 5.575098991394043, 5.163993835449219 ], [ -0.0010710000060498714, 1.9189200401306152, 7.6563720703125 ], [ -0.03632200136780739, 5.5134148597717285, 5.154548168182373 ], [ 3.2342000007629395, 1.8431459665298462, 7.736578941345215 ], [ -1.5811079740524292, 2.8253610134124756, 5.146255970001221 ], [ -1.5973340272903442, 4.637849807739258, 7.6924052238464355 ], [ 1.6343040466308594, 2.7762110233306885, 5.149196147918701 ], [ 1.518847942352295, 4.490294933319092, 7.507369041442871 ], [ 5.683370113372803, 0.3459619879722595, 1.315798044204712 ], [ 5.734996795654297, 0.2517479956150055, 8.968518257141113 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_interstitials_HCP2_dbPP_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1055035938059951146519108
10550359380599511465191087460996015608433119968474124350693558012855690590050356805132885851039601772316702294045007272013944788736847024050191053837159235
2025-04-16T16:25:16
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-130.606293
[ [ -15.272923469543457, -0.8803568482398987, -17.692190170288086 ], [ -1.2541619539260864, 1.6090749502182007, 1.1531466245651245 ], [ 1.602890968322754, -0.2513340711593628, -1.0470694303512573 ], [ 0.22742484509944916, -0.06466074287891388, 0.23581691086292267 ], [ -0.09658560156822205, 0.2884901165962219, -0.17254352569580078 ], [ 8.065214157104492, -13.936701774597168, 17.634172439575195 ], [ -0.16755926609039307, 0.21364560723304749, -0.49897441267967224 ], [ 0.3266757130622864, 0.11339029669761658, 0.0884050503373146 ], [ 0.1680387556552887, -0.13240693509578705, 0.49653592705726624 ], [ 0.23659038543701172, 0.6679931282997131, -0.4532814919948578 ], [ 0.148779034614563, 0.015810519456863403, 0.1836940199136734 ], [ -0.19993434846401215, 0.04582361876964569, 0.0529002882540226 ], [ -0.0008934700163081288, -0.12592653930187225, 0.32690784335136414 ], [ 0.0034366101026535034, 0.009894239716231823, -0.633538544178009 ], [ -0.16881488263607025, 0.0828661322593689, 0.27679306268692017 ], [ -0.30733412504196167, -0.6225165128707886, -0.5886303186416626 ], [ 6.689255237579346, 12.966774940490723, 0.6377881169319153 ] ]
[ [ 35.05225372314453, -8.357501029968262, 31.400426864624023 ], [ -8.357501029968262, 26.131868362426758, -16.811203002929688 ], [ 31.400426864624023, -16.811203002929688, 62.57230758666992 ] ]
true
null
null
null
null
null
23.879769
4.224464
null
CO_8558747504198863069910096
8558747504198863069910096523292149578175010298127270913412475717151294886452079258888025779033168701500633737995309502692902722506673055973434933477707569
2519855233007884161605326409852499469614534667891732375064007348401992871287898150915439981644895900262912887181165663751960627798719243271592235448399894
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 6.351570129394531, 0.01816200092434883, 10.138537406921387 ], [ 0.028192000463604927, 1.8542380332946777, 2.5805139541625977 ], [ 3.202475070953369, 0.04158699885010719, 0.018557000905275345 ], [ 3.2265169620513916, 1.8898459672927856, 2.591085910797119 ], [ -1.6063549518585205, 2.783066987991333, 10.286273002624512 ], [ -1.547611951828003, 4.62586784362793, 2.6512200832366943 ], [ 1.6261099576950073, 2.815156936645508, 0.004044000059366226 ], [ 1.577713966369629, 4.644154071807861, 2.5912020206451416 ], [ 3.2028369903564453, 5.591880798339844, 5.146215915679932 ], [ -0.02409300021827221, 1.7984939813613892, 7.726151943206787 ], [ -0.008003000169992447, 5.584300994873047, 5.165564060211182 ], [ 3.2614479064941406, 1.8864829540252686, 7.719377040863037 ], [ -1.600214958190918, 2.7763469219207764, 5.12955904006958 ], [ -1.5980370044708252, 4.655755043029785, 7.719420909881592 ], [ 1.6401309967041016, 2.7833120822906494, 5.1424360275268555 ], [ 1.5902899503707886, 4.716888904571533, 7.753251075744629 ], [ 1.0700310468673706, 0.11435700207948685, 1.2745909690856934 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_interstitials_HCP2_crowdionP_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1055866234180800042345085
10558662341808000423450859581065899407999019323768113151407401193642183380301143203044429432053185023964655815679767873471217795507770425586594404972335735
2025-04-16T18:29:07
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-16.667633
[ [ -0.6948419809341431, 0.4972373843193054, 1.36263906955719 ], [ 0.6948484778404236, -0.497243732213974, -1.3626435995101929 ] ]
[ [ 0.9089959859848022, -1.106050968170166, -0.7945200204849243 ], [ -1.106050968170166, -0.24604900181293488, 0.6385719776153564 ], [ -0.7945200204849243, 0.6385719776153564, 0.9582560062408447 ] ]
true
null
null
null
null
null
1.608373
1.608369
null
CO_1224692217490710186512488
12246922174907101865124886425802714251152930056572884858403334788044339887671004830417141523240936772974786193571400384567594848485904322399201781288141300
7431258057760342074221869658984660811513579435300574346750917065009017276521938992936275536457128847806409418602977429365535410523011635699196627770331031
[ [ 3.186044931411743, 0, 0 ], [ -1.5930219888687134, 2.75919508934021, 0 ], [ 0, 0, 5.207418918609619 ] ]
[ [ 0.29872000217437744, 1.7991390228271484, 1.257248044013977 ], [ 1.2589789628982544, 1.1181529760360718, 4.113314151763916 ] ]
[ true, true, true ]
Zr2
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40 ]
2
1
0
[ 0, 0, 0 ]
[ "Zr_iter1_3_mp-41_550_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0395/MD_1053968927990176692110395.json
null
{"materials-project-id": "mp-41", "temperature": 550, "hash": "10539689279901766921103958151337593810612786392286303945991917163681535615164090356044795418184718718667381762150740473780609144029379283606842991702488904", "id": "MD_1053968927990176692110395"}
{"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_1054996895764539233705589
10549968957645392337055892861130127056316215484667319795024104599222817306649860431657395710338800100874807403309312183588715542410317479294845087183609525
2025-04-16T21:12:08
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-59.763477
[ [ 2.1135120391845703, 3.5494415760040283, 0.043658290058374405 ], [ 2.0106778144836426, 3.9001266956329346, -0.14290988445281982 ], [ -2.097882032394409, -1.9743281602859497, 0.04194179177284241 ], [ -2.374408006668091, -2.169790744781494, 0.07383851706981659 ], [ 2.2864761352539062, 2.2547099590301514, -0.07184518873691559 ], [ 1.7782295942306519, 1.300492763519287, -0.0143077801913023 ], [ -2.3218870162963867, -3.8078560829162598, 0.103959821164608 ], [ -1.3946623802185059, -3.0527663230895996, -0.03431975841522217 ] ]
[ [ 12.405051231384277, 20.159934997558594, -0.2958120107650757 ], [ 20.159934997558594, 15.938756942749023, -0.21378399431705475 ], [ -0.2958120107650757, -0.21378399431705475, -0.12608499825000763 ] ]
true
null
null
null
null
null
4.461136
3.481576
null
CO_3878374406480220657677148
3878374406480220657677148221398099363698945138152252482436362651704711491032174430114727098636528053702398609342355631695512567810805391272497970096355854
266352101953765834560467041736940843457790965028403388767159859340001608198330264469736559213137067478473674624533972199711409569902178540978512662855844
[ [ 3.011323928833008, -6.1191630363464355, 0 ], [ 3.011323928833008, 4.312368869781494, 0 ], [ 0, 0, 6.074076175689697 ] ]
[ [ 3.017293930053711, -6.097654819488525, 6.057627201080322 ], [ 0.033601000905036926, -0.014492000453174114, 3.036078929901123 ], [ 4.480758190155029, -3.489022970199585, 0.015799999237060547 ], [ 4.505465030670166, -3.504918098449707, 3.048619031906128 ], [ 1.5205379724502563, -2.624695062637329, 6.064880847930908 ], [ 1.533700942993164, -2.58563494682312, 3.023164987564087 ], [ 3.0146849155426025, -0.005109999794512987, 0.0015140000032261014 ], [ 2.9732260704040527, -0.035962000489234924, 3.0486199855804443 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_4_mp-1056376_elastic_B222_dist03_7_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1055998675038151601253710
10559986750381516012537109237200820049966793875401711167575766624439531407585179919431415834148686644689490059663478836059046465494118957656960374189584222
2025-04-16T21:52:07
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-131.186081
[ [ 0.26466360688209534, -0.6841446757316589, 0.6938762068748474 ], [ 0.2919495403766632, -0.6792886257171631, -0.26764801144599915 ], [ 1.033648133277893, -0.11584510654211044, 0.25358712673187256 ], [ 0.8527213335037231, 0.5139599442481995, -0.37816473841667175 ], [ -0.3524368107318878, -0.5421415567398071, 0.9160466194152832 ], [ 0.01703445054590702, 2.622267246246338, 1.1906696557998657 ], [ 0.5156266689300537, 0.40871667861938477, -0.0916171595454216 ], [ -1.3268049955368042, -1.7362898588180542, 0.29468008875846863 ], [ 0.2732846140861511, -0.4652552902698517, 0.4799022376537323 ], [ -1.467073917388916, -2.0358500480651855, -1.1173593997955322 ], [ 0.5629311800003052, 0.42012733221054077, -0.5831842422485352 ], [ 2.331876277923584, 0.852408766746521, 0.08077404648065567 ], [ -1.071264386177063, -0.41574323177337646, -1.3563652038574219 ], [ -2.3657238483428955, -0.14890897274017334, 0.6234973073005676 ], [ -0.34039759635925293, 1.4511693716049194, 0.2386183738708496 ], [ 0.7802371382713318, 0.5551000833511353, -0.9775912761688232 ] ]
[ [ -1.1487599611282349, 9.810571670532227, 0.38135001063346863 ], [ 9.810571670532227, 12.86827278137207, 1.3971370458602905 ], [ 0.38135001063346863, 1.3971370458602905, 1.559870958328247 ] ]
true
null
null
null
null
null
2.879977
1.548438
null
CO_6692380677645063454929916
6692380677645063454929916832334848919150133637771077027305287565938168434266810034814977897971541050468265385697471266900543915291907542585535014056332823
9062376587416635356873322778354046630586114435935306718490860480319070253026170752760001364171567463491849429470519089022972452539393267157570445896556013
[ [ 3.239232063293457, -6.582283973693848, 0 ], [ 3.239232063293457, 4.638743877410889, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.8499369621276855, -0.3339160084724426, 3.56215500831604 ], [ 1.925750970840454, -0.8009330034255981, 8.940394401550293 ], [ 3.1643989086151123, 1.9917490482330322, 4.055144786834717 ], [ 3.038691997528076, 1.7617909908294678, 9.33688735961914 ], [ 3.4700379371643066, -3.5148019790649414, 3.6231911182403564 ], [ 3.61572003364563, -3.679903030395508, 8.714761734008789 ], [ 5.220491886138916, -1.3156620264053345, 3.8507139682769775 ], [ 5.5817108154296875, -1.2441580295562744, 8.996591567993164 ], [ 0.9563000202178955, 1.3595499992370605, 1.1087290048599243 ], [ 1.3708900213241577, 1.3079110383987427, 6.530735015869141 ], [ 2.921755075454712, 3.397797107696533, 1.5806299448013306 ], [ 2.6696760654449463, 3.4704959392547607, 6.681342124938965 ], [ 3.323586940765381, -2.006762981414795, 1.3486180305480957 ], [ 3.653898000717163, -1.6354219913482666, 6.230020046234131 ], [ 4.590651988983154, 0.31732600927352905, 1.2814580202102661 ], [ 4.474225044250488, 0.9249380230903625, 6.914150238037109 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_elastic_B222_dist03_7_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1055404800168043081465658
10554048001680430814656581566837948015021968427459491818625549392769033208586664063959483718931330010015975464706173336609277818739273077582687621408741582
2025-04-16T21:38:17
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-139.677444
[ [ -0.5640190243721008, 0.4859592020511627, 0.09475059807300568 ], [ -0.03019469976425171, -0.07287575304508209, -0.33085164427757263 ], [ -0.1684759557247162, -0.09703531116247177, 0.9144640564918518 ], [ 0.006396030075848103, 0.153518944978714, -0.35196176171302795 ], [ 0.07636166363954544, -0.5989982485771179, 0.3272143304347992 ], [ 0.22821414470672607, 0.09561272710561752, 2.572765350341797 ], [ 0.12472178041934967, 0.07049679756164551, 0.07399521768093109 ], [ 0.16626891493797302, -0.033002179116010666, -0.34613242745399475 ], [ 0.05518119037151337, -0.005961399991065264, -0.1895628422498703 ], [ -0.4093322455883026, -0.2521858215332031, 0.49997925758361816 ], [ -0.2332034856081009, -0.1309378296136856, -0.003054860047996044 ], [ 0.19382043182849884, -0.08317548781633377, -0.013148169964551926 ], [ -0.012643610127270222, 0.12701824307441711, -0.13457091152668 ], [ 0.17700833082199097, 0.07365330308675766, -0.9547160863876343 ], [ 0.09777548164129257, 0.018026700243353844, 0.24686631560325623 ], [ 0.009562229737639427, 0.2050585150718689, 0.19212262332439423 ], [ 0.2825421690940857, 0.0447828583419323, -2.5980465412139893 ] ]
[ [ 11.960417747497559, -1.5269299745559692, -0.6622589826583862 ], [ -1.5269299745559692, 12.613025665283203, -0.047995999455451965 ], [ -0.6622589826583862, -0.047995999455451965, 34.04395294189453 ] ]
true
null
null
null
null
null
2.613749
0.701054
null
CO_4601211266446344331068345
4601211266446344331068345318425492078693854343382393939392193952492178107285883206577104003654442776082156854804414373758787808632578221722017384869995399
685827305670536767953534602813012837690417176749941979712415305141170729311173139120730407662190316104920569363873818307192001780686448797032860571439945
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ -0.017899999395012856, 0.0347290001809597, 9.993362426757812 ], [ -0.05262700095772743, 1.856369972229004, 2.506169080734253 ], [ 3.5917069911956787, 0.20346300303936005, 9.814421653747559 ], [ 3.2496020793914795, 1.8198109865188599, 2.47900390625 ], [ 4.897910118103027, 2.6977949142456055, 9.92607593536377 ], [ -1.6870189905166626, 4.640111923217773, 3.499098062515259 ], [ 1.5884720087051392, 2.7866649627685547, 10.128150939941406 ], [ 1.5644659996032715, 4.715688228607178, 2.5037169456481934 ], [ 6.355709075927734, 0.05517200008034706, 5.278491973876953 ], [ 0.06766600161790848, 1.8818010091781616, 7.535336017608643 ], [ 3.351517915725708, 0.07554499804973602, 5.288608074188232 ], [ 3.091136932373047, 1.984495997428894, 7.547372817993164 ], [ 4.855903148651123, 2.666234016418457, 5.274258136749268 ], [ -1.591217041015625, 4.684101104736328, 7.825629234313965 ], [ 1.5954179763793945, 2.7936129570007324, 4.905901908874512 ], [ 1.6524330377578735, 4.498569011688232, 7.543891906738281 ], [ -1.422178030014038, 4.7157440185546875, 1.301509976387024 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_0_mp-131_interstitials_HCP2_crowdionB2_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4582880663782930901414689
4582880663782930901414689536926993982544249686383244929672551472585047518795203609523501452651526665682585193681024774554516927185860520243411637470135365
2025-04-16T17:08:25
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-126.393669
[ [ 0.3150326907634735, -0.7065849900245667, 0.010986000299453735 ], [ -0.44309762120246887, -0.5374956727027893, -0.06926316767930984 ], [ 0.12871795892715454, -0.2774369716644287, -0.1831086426973343 ], [ -0.05066870152950287, 0.014113149605691433, -0.028806399554014206 ], [ -0.1325288563966751, -0.8569398522377014, -0.04049333184957504 ], [ -0.17143568396568298, -1.4119112491607666, 0.04250108823180199 ], [ -0.2402578741312027, -0.46803271770477295, 0.04775483161211014 ], [ 0.6371409893035889, -0.19668757915496826, -0.19807295501232147 ], [ 0.7268755435943604, 0.7089014649391174, 0.07233931124210358 ], [ 0.20938241481781006, 0.71178138256073, -0.04650101065635681 ], [ -0.0718436911702156, 1.024770975112915, -0.05336904898285866 ], [ -0.08052516728639603, 0.9144796133041382, 0.16475017368793488 ], [ -0.08946707099676132, 0.05328422039747238, 0.47144195437431335 ], [ -0.009338609874248505, -0.029918350279331207, -0.24177147448062897 ], [ -0.6605390310287476, 0.5910933017730713, 0.2083020657300949 ], [ -0.06725188344717026, 0.4669524133205414, -0.15658238530158997 ] ]
[ [ -27.446935653686523, -0.8023130297660828, -0.33280301094055176 ], [ -0.8023130297660828, -35.23551559448242, -0.09625200182199478 ], [ -0.33280301094055176, -0.09625200182199478, -23.786113739013672 ] ]
true
null
null
null
null
null
1.422916
0.703869
null
CO_9231720715416895459180340
9231720715416895459180340895695669186597683956476315631445181062753567174250611939840463286908672001389782789919974810288491800980031405717197220607132439
5492055093253351054688900955341530705619573612113447205005751087836004442123047022782750088356644897088800030456141055069439667851896277302142124069741952
[ [ 3.1860439777374268, -7.173910140991211, 0 ], [ 3.1860439777374268, 7.173910140991211, 0 ], [ 0, 0, 10.414837837219238 ] ]
[ [ 1.5966559648513794, -0.8772990107536316, 3.8612000942230225 ], [ 1.667235016822815, -0.973118007183075, 9.110014915466309 ], [ 3.1056740283966064, 1.9326729774475098, 3.946300983428955 ], [ 3.171194076538086, 1.8920120000839233, 9.14320182800293 ], [ 3.2086100578308105, -3.7322471141815186, 3.8805959224700928 ], [ 3.2445170879364014, -3.628787040710449, 9.075777053833008 ], [ 4.800411224365234, -0.895691990852356, 3.9092700481414795 ], [ 4.691987991333008, -0.9784719944000244, 9.142678260803223 ], [ 1.5298889875411987, 0.9125109910964966, 1.2872029542922974 ], [ 1.5396599769592285, 0.768097996711731, 6.515164852142334 ], [ 3.1662371158599854, 3.6601040363311768, 1.3344709873199463 ], [ 3.254617929458618, 3.7384819984436035, 6.498366832733154 ], [ 3.2224419116973877, -1.893407940864563, 1.2528209686279297 ], [ 3.2270259857177734, -1.8643430471420288, 6.500992774963379 ], [ 4.831460952758789, 0.8900880217552185, 1.2824950218200684 ], [ 4.71911096572876, 1.0493979454040527, 6.578152179718018 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_3_mp-41_elastic_B222_dist03_2_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4583119758591628296773022
4583119758591628296773022380373712607947458871481797836131277021446128303152264865756117782470675080595689933079362568337533126940677021986449547380467174
2025-04-16T21:51:46
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-116.312469
[ [ 2.6924893856048584, -2.074082374572754, -0.2131676971912384 ], [ 2.159353494644165, -0.5889184474945068, 0.40588128566741943 ], [ 0.8979739546775818, -1.5821553468704224, -0.35991066694259644 ], [ 0.17432458698749542, -2.2517850399017334, -0.012249589897692204 ], [ -0.49478447437286377, 2.74114727973938, -0.31114497780799866 ], [ -0.44860783219337463, 1.262770175933838, -0.04690320044755936 ], [ -2.977489471435547, -0.6496115326881409, 0.43017885088920593 ], [ -1.7074432373046875, 0.1286790370941162, -0.5956192016601562 ], [ 2.521381378173828, 0.9684209227561951, -0.15476541221141815 ], [ 3.5580453872680664, 3.6573944091796875, 0.3771018087863922 ], [ 0.2568986415863037, -2.521141767501831, 0.04496578127145767 ], [ -3.029788017272949, -2.918365001678467, 0.1454428881406784 ], [ -0.5187594294548035, 1.5725162029266357, 0.3607044517993927 ], [ 0.981722354888916, 1.407529592514038, -0.02944467030465603 ], [ -2.2648580074310303, 1.5073539018630981, -0.05935940891504288 ], [ -1.800223708152771, -0.6587826013565063, 0.017649589106440544 ] ]
[ [ 101.5582275390625, 1.8487520217895508, 0.018073000013828278 ], [ 1.8487520217895508, 121.63591003417969, -0.15282100439071655 ], [ 0.018073000013828278, -0.15282100439071655, 55.140811920166016 ] ]
true
null
null
null
null
null
5.116486
2.59016
null
CO_2191687026125349412153821
219168702612534941215382128093676835140066782004559540969347482291830097702737818604682121319060903183883201896335861899943235847862700852688590039137342
12858573544362809544583961829750057688750969419219746978631582055494496036161965456815803859538332397889441622070906756866807754990056190428297960188288579
[ [ 3.239232063293457, -3.9273600578308105, 0 ], [ 3.239232063293457, 3.9273600578308105, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.4122949838638306, -0.8891100287437439, 3.867177963256836 ], [ 1.4498389959335327, -0.9341639876365662, 9.01447582244873 ], [ 3.114780902862549, 1.0311520099639893, 3.9634509086608887 ], [ 3.1719460487365723, 1.0892679691314697, 9.023950576782227 ], [ 3.2897160053253174, -2.8962979316711426, 3.9058709144592285 ], [ 3.3051650524139404, -2.872831106185913, 9.068628311157227 ], [ 5.048001766204834, -0.8397129774093628, 3.8101789951324463 ], [ 4.957890033721924, -0.8651229739189148, 9.111950874328613 ], [ 1.490280032157898, 0.8292700052261353, 1.3138420581817627 ], [ 1.4099839925765991, 0.6652690172195435, 6.448574066162109 ], [ 3.203968048095703, 2.934922933578491, 1.261823058128357 ], [ 3.2467041015625, 2.8699278831481934, 6.461153984069824 ], [ 3.308305025100708, -1.0777829885482788, 1.2598910331726074 ], [ 3.3794031143188477, -1.0031299591064453, 6.4465250968933105 ], [ 4.994586944580078, 0.8947269916534424, 1.3208810091018677 ], [ 5.04486083984375, 1.0636130571365356, 6.477145195007324 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_elastic_B222_dist03_3_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4585193617809543136203368
4585193617809543136203368341386150166721852853528356205500891050442206786314791056102635999226097028559569948724523776483660485500262560319790213845369403
2025-04-16T15:43:54
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-17.028957
[ [ -4.3000000005122274e-7, -0.00001610000072105322, 0.00003364000076544471 ], [ -0.000004510000053414842, 0.00001503000021330081, 0.00003482000101939775 ] ]
[ [ 0.624701976776123, 0.000003999999989900971, -9.999999974752427e-7 ], [ 0.000003999999989900971, 0.6247580051422119, 0 ], [ -9.999999974752427e-7, 0, 0.22808299958705902 ] ]
true
null
null
null
null
null
0.000038
0.000038
null
CO_8564324154033140610151152
8564324154033140610151152101708541973607001923934703531369904071254125574134319021465268968147974586138706658495903428355248992557483873541365178233063670
3421494033201296038013880468450989186036060146645202389678448914177501774364789783841742251002759557455960364957708820072838224438397907444283132923711116
[ [ 1.5930229425430298, -2.75919508934021, 0 ], [ 1.5930219888687134, 2.75919508934021, 0 ], [ 0, 0, 5.207418918609619 ] ]
[ [ 1.6526490449905396, 0.9745510220527649, 1.383424997329712 ], [ 1.652649998664856, -0.8649129867553711, 3.9871339797973633 ] ]
[ true, true, true ]
Zr2
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40 ]
2
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_3_mp-41_10", "Zr_iter2_3_mp-41_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4563090725576186844427037
4563090725576186844427037242355320317390202294736912911629683471204710099207357638808707149720961895490788695070859614246067696616523843560013386366301793
2025-04-16T16:05:10
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-69.360451
[ [ 21.931520462036133, -0.6676251888275146, -0.06546805799007416 ], [ 21.28742790222168, -0.13143892586231232, 0.025784339755773544 ], [ 0.6583380699157715, -20.89115333557129, 0.0677514374256134 ], [ 0.026224220171570778, -20.303714752197266, -0.011540699750185013 ], [ -0.06929243355989456, 22.32088279724121, 0.07174112647771835 ], [ -0.37528911232948303, 20.953413009643555, 0.03379546105861664 ], [ -22.484804153442383, -0.014541319571435452, -0.010768580250442028 ], [ -20.93088722229004, 0.2832483947277069, 0.021431690081954002 ], [ 22.405906677246094, 0.0613677091896534, 0.014462039805948734 ], [ 22.757774353027344, 0.9005157947540283, 0.008906270377337933 ], [ 0.12103816121816635, -22.087291717529297, -0.08011496812105179 ], [ -1.6060001850128174, -22.1267147064209, -0.05925450101494789 ], [ -0.33658018708229065, 20.852794647216797, -0.013714870437979698 ], [ 0.08781421184539795, 20.530275344848633, -0.06569843739271164 ], [ -22.2310733795166, 0.41725584864616394, 0.012085449881851673 ], [ -21.24212646484375, -0.09741870313882828, 0.050559669733047485 ] ]
[ [ 319.1343688964844, -0.5782470107078552, -0.2662619948387146 ], [ -0.5782470107078552, 223.8970947265625, -0.35348400473594666 ], [ -0.2662619948387146, -0.35348400473594666, 55.40217208862305 ] ]
true
null
null
null
null
null
22.775586
21.590523
null
CO_7492618060898318382444087
7492618060898318382444087801798725247225003228870275145595190571423731220213398053429470365769679766257739733671901972618961691923002344032570933234963489
12381996609614168876244314213396080883777624888284974005818218559438644304525809045230498992448009408147017230686551758990385949742170757408406985674910
[ [ 3.1860439777374268, -3.8628740310668945, 0 ], [ 3.1860439777374268, 3.8628740310668945, 0 ], [ 0, 0, 10.414837837219238 ] ]
[ [ 1.6375060081481934, -0.9151229858398438, 3.900796890258789 ], [ 1.6447349786758423, -0.924901008605957, 9.112709045410156 ], [ 3.178091049194336, 1.8071670532226562, 3.910051107406616 ], [ 3.184525966644287, 1.8033499717712402, 9.11619758605957 ], [ 3.1884329319000244, -3.63838791847229, 3.9029901027679443 ], [ 3.191941022872925, -3.628488063812256, 9.109029769897461 ], [ 4.736655235290527, -0.9165980219841003, 3.9059200286865234 ], [ 4.726259231567383, -0.925212025642395, 9.11624526977539 ], [ 1.6306660175323486, 0.9183120131492615, 1.3002769947052002 ], [ 1.6322699785232544, 0.9037219882011414, 6.50992488861084 ], [ 3.1840970516204834, 3.630898952484131, 1.3052870035171509 ], [ 3.1918420791625977, 3.6392691135406494, 6.507983207702637 ], [ 3.189621925354004, -1.8029730319976807, 1.2964210510253906 ], [ 3.1904549598693848, -1.8001339435577393, 6.508462905883789 ], [ 4.740434169769287, 0.9163179993629456, 1.2996950149536133 ], [ 4.729197978973389, 0.9327800273895264, 6.516714096069336 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_3_mp-41_elastic_B222_dist03_3_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4572165650221756911406710
4572165650221756911406710727329527275069899818404850824877691747470082655904068674683966533377638981370859303285680796334720675201796401978194754669119880
2025-04-16T18:54:05
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-131.376801
[ [ 1.781412959098816, -0.12920500338077545, -0.15945899486541748 ], [ -1.120257019996643, -0.7144619822502136, 1.1251850128173828 ], [ 0.3373129963874817, -0.3967779874801636, 1.4229450225830078 ], [ 0.2446029931306839, 0.16843000054359436, -1.0487890243530273 ], [ -0.3023569881916046, 1.2973569631576538, 0.20141200721263885 ], [ 0.06529799848794937, 0.3526169955730438, -0.5675690174102783 ], [ -1.1794840097427368, -0.5125529766082764, -0.3408209979534149 ], [ -0.1640769988298416, 0.7771620154380798, 1.715019941329956 ], [ 1.1332000494003296, -0.6755279898643494, -0.020510999485850334 ], [ 0.12356200069189072, 1.1235690116882324, 0.3194029927253723 ], [ -1.4594089984893799, -0.13637100160121918, -1.382572054862976 ], [ -0.9265490174293518, -0.2526470124721527, -0.2371329963207245 ], [ 1.022137999534607, -0.03939799964427948, 0.8743119835853577 ], [ 0.08614800125360489, -0.045177001506090164, -0.9869019985198975 ], [ -0.7695890069007874, 0.20758700370788574, 1.2354940176010132 ], [ 1.1279770135879517, -1.0246679782867432, -2.150063991546631 ] ]
[ [ -3.950061559677124, -0.6185840368270874, 1.6496086120605469 ], [ -0.6185840368270874, 2.090827703475952, -0.31933027505874634 ], [ 1.6496086120605469, -0.31933027505874634, 10.682308197021484 ] ]
true
null
null
null
null
null
2.635347
1.457491
null
CO_1278539205449784595837607
12785392054497845958376077083123362860534246197997506925276935348169760867466836006737905668896200669568263431134728776992827043876228254558058813267756524
359845105102046870756560367070468204994238276583107228974078104220526309664064156880402553735557837933180272598870158691179653525130690817288534137151109
[ [ 6.693541526794434, 0, 0 ], [ 3.135148525238037, 5.669332981109619, 0 ], [ 2.6012070178985596, -1.4384708404541016, 9.90817642211914 ] ]
[ [ 3.1746199131011963, 3.1340200901031494, 3.9219400882720947 ], [ 5.793580055236816, 1.0665299892425537, 8.53046989440918 ], [ 6.03508996963501, 0.3273699879646301, 3.3659400939941406 ], [ 8.617019653320312, 0.6779400110244751, 8.806360244750977 ], [ 6.840250015258789, 2.9667699337005615, 3.6267600059509277 ], [ 10.302740097045898, 3.351180076599121, 8.915690422058105 ], [ 2.896699905395508, 0.4393500089645386, 3.8130300045013428 ], [ 7.3013200759887695, 3.8458199501037598, 8.428549766540527 ], [ 5.543729782104492, 4.539830207824707, 1.3394900560379028 ], [ 8.75158977508545, 4.418590068817139, 6.020669937133789 ], [ 9.450079917907715, 4.258810043334961, 1.300130009651184 ], [ 5.534299850463867, 4.447569847106934, 6.268509864807129 ], [ 7.630199909210205, 1.6061300039291382, 0.9721999764442444 ], [ 3.8740899562835693, 1.581030011177063, 6.511000156402588 ], [ 4.434619903564453, 1.376420021057129, 1.0842499732971191 ], [ 7.240900039672852, 1.8171099424362183, 6.360439777374268 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_0_mp-131_elastic_B222_dist03_9_2200_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8465/MD_1242681989026378489058465.json
null
{"materials-project-id": "mp-131", "temperature": 2200, "hash": "12426819890263784890584659996990131482681021214171217212790324473523902146685867354213608051322489143234082633784465177310601188924777179692339607114687491", "id": "MD_1242681989026378489058465"}
{"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_4570281994841196231809089
4570281994841196231809089063619186611118451898297111739504528933735792479490420190752104396640888130531820272634760401795112940933470648640222771141404838
2025-04-16T18:45:26
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-125.391098
[ [ -0.1310856193304062, 0.06860461831092834, -0.17375613749027252 ], [ 0.5994899272918701, -0.47006335854530334, 0.3020380735397339 ], [ 0.29335781931877136, 0.11453647166490555, -0.042870551347732544 ], [ -0.4982920289039612, -0.3099837601184845, 0.078701913356781 ], [ -0.2073357254266739, 0.07760731875896454, -0.29003313183784485 ], [ -0.1172356903553009, 0.7001287937164307, -0.24849623441696167 ], [ -0.09407143294811249, -0.2277863621711731, 0.21138255298137665 ], [ -0.14886240661144257, -0.30528560280799866, 0.08388275653123856 ], [ 0.13782450556755066, -0.27475506067276, -0.03770231828093529 ], [ 0.13133245706558228, 0.0764114186167717, -0.048696909099817276 ], [ 0.11584615707397461, 0.09266553074121475, -0.1382717341184616 ], [ 0.08031763136386871, 0.15599879622459412, 0.34082716703414917 ], [ 0.023136809468269348, 0.007326070219278336, -0.030644329264760017 ], [ 0.06760860979557037, 0.08637911081314087, -0.16967804729938507 ], [ -0.25211259722709656, 0.20816709101200104, 0.1634998321533203 ] ]
[ [ -5.080626964569092, -0.20970000326633453, -0.11821199953556061 ], [ -0.20970000326633453, -5.394620895385742, 0.01232299953699112 ], [ -0.11821199953556061, 0.01232299953699112, -7.270918846130371 ] ]
true
null
null
null
null
null
0.819497
0.360748
null
CO_1244666790605080670213680
12446667906050806702136803577340616886869530205033274162666433883216794804848944713323725657340516960828018553853554928401445540874201904986588470818643735
11100048362480704693095531860252286438889891262666353074757927934378212981122094705567320516429561226606363258211938110316633219105433670760858092776613663
[ [ 3.239232063293457, -5.610514163970947, 0 ], [ 3.239232063293457, 5.610514163970947, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.706009030342102, -0.9032350182533264, 9.129773139953613 ], [ 3.292370080947876, 1.9460899829864502, 3.886312961578369 ], [ 3.267703056335449, 1.8914320468902588, 9.09256362915039 ], [ 3.2797229290008545, -3.662324905395508, 3.9022979736328125 ], [ 3.335019111633301, -3.702812910079956, 9.140959739685059 ], [ 4.954524040222168, -0.9014919996261597, 3.9537439346313477 ], [ 4.9440598487854, -0.8507459759712219, 9.060588836669922 ], [ 1.6868749856948853, 1.0214569568634033, 1.355044960975647 ], [ 1.6420650482177734, 1.0258640050888062, 6.493161201477051 ], [ 3.263153076171875, 3.792846918106079, 1.3525559902191162 ], [ 3.289249897003174, 3.7611100673675537, 6.522875785827637 ], [ 3.283803939819336, -1.8314540386199951, 1.3084620237350464 ], [ 3.273332118988037, -1.8151110410690308, 6.493556022644043 ], [ 4.894589900970459, 0.9617480039596558, 1.3506239652633667 ], [ 4.955946922302246, 0.9661279916763306, 6.479761123657227 ] ]
[ true, true, true ]
Zr15
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
15
1
0
[ 0, 0, 0 ]
[ "Zr_iter2_0_mp-131_vacancies_Vac_0_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4567626962797863426096887
4567626962797863426096887267626688917379496001347955511551024730049740937286318189781392095368368531656118498373995369180732368424919539821530866204487799
2025-04-17T18:16:17
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-111.478455
[ [ 4.2115159034729, -0.24613861739635468, 0.009967809543013573 ], [ 3.4320340156555176, -0.22198553383350372, -0.025239430367946625 ], [ -0.11246660351753235, -0.32453978061676025, -0.011796649545431137 ], [ -0.0669710785150528, -0.3077651560306549, 0.013396919704973698 ], [ 0.1083955317735672, -0.34354090690612793, 0.015400090254843235 ], [ 0.07241333276033401, -0.3816503584384918, -0.020410779863595963 ], [ -4.208021640777588, -0.2541564702987671, -0.016172299161553383 ], [ -3.438664674758911, -0.2468297928571701, 0.029396969825029373 ], [ 4.485159397125244, 0.2687205970287323, -0.017236940562725067 ], [ 3.910959005355835, 0.23162415623664856, 0.012076210230588913 ], [ -0.0850345566868782, 0.32345256209373474, -0.010697370395064354 ], [ 0.06150456890463829, 0.34816521406173706, 0.0037965800147503614 ], [ 0.08036687970161438, 0.33462488651275635, 0.02506398968398571 ], [ -0.05167895928025246, 0.29940807819366455, -0.018846420571208 ], [ -4.478714466094971, 0.23847892880439758, 0.002650389913469553 ], [ -3.9212071895599365, 0.28216752409935, 0.008665530011057854 ] ]
[ [ 203.09555053710938, -0.004757000133395195, -0.1194550022482872 ], [ -0.004757000133395195, 61.99664306640625, -0.0016280000563710928 ], [ -0.1194550022482872, -0.0016280000563710928, 53.63971710205078 ] ]
true
null
null
null
null
null
4.493235
2.180938
null
CO_3838046654195300301846641
3838046654195300301846641726298881296530517401794271553784474679704626087104058248617799878588838754484952336351000205883937276916655512686124861468770148
11019926562703247774967761353607036475430477124324630384498722889860313446379251553578910014390917673263980996362419568060090081161509375324652276168514900
[ [ 2.2674620151519775, -5.610514163970947, 0 ], [ 2.2674620151519775, 5.610514163970947, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 2.046876907348633, -0.7004489898681641, 3.871596097946167 ], [ 2.0577950477600098, -0.6996620297431946, 9.052239418029785 ], [ 3.241374969482422, 2.0921130180358887, 3.881453037261963 ], [ 3.239906072616577, 2.094559907913208, 9.047821044921875 ], [ 0.9707139730453491, 2.132498025894165, 3.876102924346924 ], [ 0.9703630208969116, 2.129934072494507, 9.055864334106445 ], [ 2.16340708732605, 4.913255214691162, 3.8878889083862305 ], [ 2.153978109359741, 4.911037921905518, 9.049481391906738 ], [ 2.043394088745117, 0.6994349956512451, 1.2916009426116943 ], [ 2.0516839027404785, 0.6988130211830139, 6.459278106689453 ], [ 0.9732940196990967, -2.13098406791687, 1.2963160276412964 ], [ 0.9699339866638184, -2.130194902420044, 6.461474895477295 ], [ 3.2381949424743652, -2.092108964920044, 1.2890139818191528 ], [ 3.239255905151367, -2.0929079055786133, 6.470265865325928 ], [ 2.167048931121826, -4.912949085235596, 1.295166015625 ], [ 2.1608049869537354, -4.912391185760498, 6.469958782196045 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_0_mp-131_elastic_B222_dist03_1_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4580478421955960063398316
4580478421955960063398316624023730904107490043632087447449363419222093936961513896102685260257923624290921849665922590130137332435531748737510758299405867
2025-04-16T20:31:48
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-767.607422
[ [ -0.5171877145767212, 1.153896689414978, -0.9218416810035706 ], [ -0.38742485642433167, 1.3009607791900635, -0.6018144488334656 ], [ -0.16361986100673676, 0.9079365134239197, -1.0743485689163208 ], [ 0.7731100916862488, -0.020859720185399055, 0.2095213383436203 ], [ 0.5499458909034729, 0.8349396586418152, 0.59576815366745 ], [ 0.11549115926027298, 0.8339353799819946, -0.7582985758781433 ], [ 0.05551629886031151, 0.15549716353416443, 0.516829252243042 ], [ -0.27300938963890076, -1.2497977018356323, 0.5095908641815186 ], [ 0.30061283707618713, 0.31006643176078796, -0.3940545618534088 ], [ -0.31345102190971375, -0.33500951528549194, 1.4871113300323486 ], [ 0.008259589783847332, -0.8297083377838135, 0.11215736716985703 ], [ -0.18397264182567596, -0.6060804128646851, 0.34467461705207825 ], [ 0.24439437687397003, -0.42216619849205017, -0.4079422056674957 ], [ -0.24968041479587555, 0.11987119913101196, -0.24908658862113953 ], [ -0.1700664758682251, -0.7244886755943298, -0.11044038832187653 ], [ -0.15649455785751343, 0.3085874319076538, -0.629741907119751 ], [ -0.8187212944030762, -0.10705383867025375, -0.08526366949081421 ], [ 1.0657938718795776, 0.4297391176223755, 0.4987271726131439 ], [ -0.292504221200943, 0.2678810656070709, -0.6373516917228699 ], [ 0.8907297849655151, 0.06073937937617302, 0.16614718735218048 ], [ -0.2349204421043396, 0.7928938269615173, 0.012285149656236172 ], [ -0.3459588289260864, 0.6509477496147156, 0.5272048115730286 ], [ 0.41277045011520386, 0.6886981725692749, -0.2167249470949173 ], [ -0.37494751811027527, -0.0647272914648056, 0.5217981338500977 ], [ 0.05311540141701698, -0.2774442434310913, -0.5989643931388855 ], [ 0.6425082683563232, 1.156671166419983, 0.052079860121011734 ], [ 0.12103991210460663, -0.2017011195421219, 0.40480926632881165 ], [ 0.18085980415344238, -0.4948166012763977, -1.125606894493103 ], [ -0.15823152661323547, 0.2661822438240051, 0.11691112816333771 ], [ -0.5440725088119507, -0.2804303467273712, -0.0048725800588727 ], [ -0.30289971828460693, 0.16913676261901855, 0.2518905997276306 ], [ 0.6874030232429504, -0.501350462436676, -0.21601341664791107 ], [ 0.601999044418335, 0.035566989332437515, 1.094747543334961 ], [ 0.5182753205299377, 0.5193865299224854, -0.15431800484657288 ], [ 0.07185956090688705, -0.4291062653064728, -0.5214968323707581 ], [ -0.34393957257270813, 0.372130423784256, 0.3164216876029968 ], [ 0.16138531267642975, 0.784296989440918, -0.3131563663482666 ], [ 0.6019355654716492, 0.42839324474334717, 0.5880469679832458 ], [ 0.1091281920671463, 0.27879828214645386, 0.26741114258766174 ], [ -1.0645248889923096, -0.3995339274406433, 0.1457127034664154 ], [ 0.4529256820678711, -0.12939326465129852, 0.3672023415565491 ], [ -0.01543889008462429, -0.05859490856528282, -0.2475423961877823 ], [ -0.5060439705848694, 0.30659541487693787, 1.3233085870742798 ], [ -0.37256917357444763, 0.4814017415046692, -0.6385416388511658 ], [ -0.7788566946983337, 0.15264053642749786, 0.6244147419929504 ], [ -0.44235602021217346, 0.46408578753471375, 0.9263817071914673 ], [ 0.4572634994983673, 0.007617310155183077, -0.43652424216270447 ], [ -0.4261598289012909, -0.20011484622955322, 0.841969907283783 ], [ 0.2774837911128998, 0.6430560350418091, -0.06870794296264648 ], [ -0.6766259074211121, 0.19152329862117767, -0.49331676959991455 ], [ -0.08920309692621231, -0.3228538930416107, -0.17261047661304474 ], [ 0.27490702271461487, 0.6661823987960815, 0.8829468488693237 ], [ -0.6352918744087219, -0.6368024945259094, 0.03289908915758133 ], [ 0.3317755460739136, 0.216220423579216, 0.0003828899934887886 ], [ -0.0977194532752037, 0.2798921763896942, -0.5634455680847168 ], [ 0.046617891639471054, -0.21660932898521423, 0.4191112816333771 ], [ 0.06648784875869751, 0.9218574166297913, 0.3223523199558258 ], [ -0.27283474802970886, 0.769802987575531, -0.5074554085731506 ], [ 0.07656271755695343, 0.4665813744068146, -0.6517965793609619 ], [ 0.24747198820114136, -0.31215453147888184, -0.2991665303707123 ], [ 0.1160915270447731, 1.6547198295593262, -0.358695924282074 ], [ -0.785699188709259, 0.709077000617981, 0.9155409336090088 ], [ -0.33476924896240234, -0.8136109113693237, -0.5069860816001892 ], [ 0.28695914149284363, -0.28788599371910095, -0.06448628008365631 ], [ 1.011694312095642, -0.5353382229804993, 0.14537984132766724 ], [ 0.15834738314151764, -0.7612892389297485, -0.2176360934972763 ], [ 0.4127395451068878, -0.22799886763095856, 0.4996914267539978 ], [ 0.24421998858451843, -0.3739689886569977, 0.5112460255622864 ], [ -0.12248945981264114, -0.5843618512153625, -0.8296990990638733 ], [ 0.021756669506430626, -1.2241860628128052, -0.19460856914520264 ], [ -0.30265867710113525, -0.1670987755060196, 0.4012189507484436 ], [ 0.48577722907066345, -0.10540912300348282, 0.12711749970912933 ], [ -0.42960625886917114, -0.3305748701095581, 0.2234886735677719 ], [ 0.22152955830097198, -0.3178209066390991, -0.2729114890098572 ], [ -0.18125435709953308, 0.22700925171375275, -0.47068482637405396 ], [ 0.02798282913863659, 0.19483837485313416, -0.7374969124794006 ], [ -0.6275524497032166, -0.8558176755905151, 0.14580568671226501 ], [ 0.1285100132226944, -0.0739036425948143, 0.2043459415435791 ], [ 0.5130584239959717, 0.22578606009483337, -0.1848156601190567 ], [ -0.7194312810897827, -0.4777911305427551, 0.4706265330314636 ], [ 0.059739358723163605, -0.5618511438369751, 0.436031311750412 ], [ -0.06971415132284164, -0.9400528073310852, 0.025354979559779167 ], [ -0.229486346244812, -0.4469864070415497, -0.3657532334327698 ], [ 0.26974374055862427, -0.22956039011478424, -0.593407154083252 ], [ -0.31565210223197937, -0.5897043347358704, -0.4582299292087555 ], [ -0.33209228515625, -0.5261529088020325, -0.22687740623950958 ], [ 0.38360464572906494, -0.45549196004867554, 0.10306695103645325 ], [ -0.3506591320037842, 0.4134567677974701, -0.757939338684082 ], [ -0.23600149154663086, -0.8421282172203064, 0.9228610992431641 ], [ 0.04533473029732704, -0.2534675896167755, 0.17779822647571564 ], [ 0.2286195158958435, -0.31818971037864685, 0.34048283100128174 ], [ 0.6058758497238159, 0.1821272373199463, -0.4870336651802063 ], [ 0.2801337242126465, -0.4454813003540039, -0.06447050720453262 ], [ 0.26657605171203613, -0.9604467153549194, 0.13797135651111603 ], [ 0.6710553765296936, 0.16354885697364807, -0.06706754118204117 ], [ -0.5910981893539429, 0.3623409867286682, -0.3096257448196411 ] ]
[ [ -32.88851547241211, 0.1864060014486313, -1.5972599983215332 ], [ 0.1864060014486313, -35.2558479309082, -4.261928081512451 ], [ -1.5972599983215332, -4.261927127838135, -28.085102081298828 ] ]
true
null
null
null
null
null
1.697126
0.824335
null
CO_9234993255088744113790554
9234993255088744113790554891070799970575714691387921892526905113355849994645548561641201657798056273901842402509886138096807308677339387364277826480441670
3388017089932388318292801399500546063654390020693684874896689152792937852727358592303151899989193193799741331754061702924610372687784440691358901147460888
[ [ 10.99973201751709, 0, 0 ], [ 0, 16.121179580688477, 0 ], [ 0, 0, 16.64047622680664 ] ]
[ [ 2.8195459842681885, 1.1611969470977783, 16.558475494384766 ], [ 3.081160068511963, 1.0100769996643066, 8.285685539245605 ], [ 2.8175220489501953, 7.937450885772705, 0.4019010066986084 ], [ 2.5146379470825195, 7.7838640213012695, 8.393159866333008 ], [ 8.1220121383667, 1.070220947265625, 16.237211227416992 ], [ 8.48679256439209, 1.441504955291748, 8.32371997833252 ], [ 8.365116119384766, 7.928184986114502, 16.450674057006836 ], [ 8.193108558654785, 7.922797203063965, 8.316938400268555 ], [ 2.5395290851593018, 4.614373207092285, 0.01646599918603897 ], [ 2.7058329582214355, 4.468335151672363, 8.009794235229492 ], [ 2.8594400882720947, 10.9578857421875, 0.05863099917769432 ], [ 3.192513942718506, 10.844623565673828, 8.488531112670898 ], [ 8.35978889465332, 4.56489896774292, 0.046518001705408096 ], [ 8.379165649414062, 4.663536071777344, 8.361300468444824 ], [ 8.469008445739746, 10.925604820251465, 0.07843299955129623 ], [ 8.090513229370117, 10.811990737915039, 8.57809829711914 ], [ 2.469468116760254, 2.9886820316314697, 5.246969223022461 ], [ 2.04544997215271, 2.8718860149383545, 13.923184394836426 ], [ 2.270526885986328, 9.243550300598145, 5.938048839569092 ], [ 2.461601972579956, 9.159649848937988, 14.063678741455078 ], [ 7.717236042022705, 2.900973081588745, 5.737110137939453 ], [ 7.7559099197387695, 2.9938271045684814, 13.808634757995605 ], [ 7.777173042297363, 9.083643913269043, 5.644452095031738 ], [ 8.170740127563477, 9.441567420959473, 13.73422622680664 ], [ 0.47540101408958435, 3.3669610023498535, 1.620408058166504 ], [ 0.4780910015106201, 3.026102066040039, 9.681447982788086 ], [ 0.244937002658844, 9.49087905883789, 1.329126000404358 ], [ 0.35795098543167114, 9.42866039276123, 9.896757125854492 ], [ 6.134672164916992, 2.809920072555542, 1.3464900255203247 ], [ 6.079093933105469, 3.1941568851470947, 9.691191673278809 ], [ 5.848959922790527, 9.292614936828613, 1.5038210153579712 ], [ 5.664280891418457, 9.262808799743652, 9.76608657836914 ], [ 3.3712990283966064, 3.1922380924224854, 2.281316041946411 ], [ 3.1410739421844482, 2.6932969093322754, 11.043866157531738 ], [ 2.8841969966888428, 9.571639060974121, 3.0614991188049316 ], [ 3.153822898864746, 8.924534797668457, 11.067436218261719 ], [ 8.677521705627441, 2.8749780654907227, 2.865623950958252 ], [ 8.811941146850586, 3.0534920692443848, 10.943127632141113 ], [ 8.604941368103027, 9.197749137878418, 2.6532340049743652 ], [ 8.698511123657227, 9.199999809265137, 10.974797248840332 ], [ 4.950288772583008, 3.1228489875793457, 6.641881942749023 ], [ 4.871194839477539, 3.0839579105377197, 15.16118335723877 ], [ 5.145705223083496, 9.09644889831543, 6.767825126647949 ], [ 5.4038310050964355, 9.096118927001953, 15.37417221069336 ], [ 10.706064224243164, 3.1907920837402344, 6.6053080558776855 ], [ 10.458215713500977, 3.0995099544525146, 15.020376205444336 ], [ 10.463255882263184, 9.433064460754395, 7.051270961761475 ], [ 10.877952575683594, 9.779562950134277, 14.949983596801758 ], [ 10.879886627197266, 4.715054035186768, 4.190745830535889 ], [ 0.10022400319576263, 4.597397804260254, 12.57415771484375 ], [ 0.18155300617218018, 10.82593059539795, 4.243419170379639 ], [ 0.1153080016374588, 10.79145336151123, 12.152286529541016 ], [ 5.6625471115112305, 4.700691223144531, 4.072000980377197 ], [ 5.313080787658691, 4.569088935852051, 12.48794937133789 ], [ 5.46245813369751, 10.792817115783691, 4.475274085998535 ], [ 5.520572185516357, 10.727031707763672, 12.31022834777832 ], [ 0.09699299931526184, 1.3709750175476074, 4.061112880706787 ], [ 0.046932999044656754, 1.16246497631073, 12.546062469482422 ], [ 10.891124725341797, 7.872280120849609, 4.382439136505127 ], [ 0.06628599762916565, 7.879652976989746, 12.56982421875 ], [ 5.596034049987793, 1.008316993713379, 4.2097392082214355 ], [ 5.693563938140869, 1.2557300329208374, 12.489715576171875 ], [ 5.403334140777588, 7.867579936981201, 4.110774993896484 ], [ 5.544503211975098, 7.782042980194092, 12.610102653503418 ], [ 4.743999004364014, 0.019937999546527863, 1.5801340341567993 ], [ 4.983057022094727, 0.35930201411247253, 10.04482364654541 ], [ 4.9047441482543945, 6.086221218109131, 1.3606469631195068 ], [ 4.858851909637451, 6.2381272315979, 9.732760429382324 ], [ 10.318479537963867, 0.7199860215187073, 1.4380199909210205 ], [ 10.582511901855469, 0.4455629885196686, 9.809135437011719 ], [ 10.4581298828125, 6.386338233947754, 1.5368939638137817 ], [ 10.452096939086914, 6.249855995178223, 9.91551399230957 ], [ 3.4473860263824463, 0.01595900021493435, 5.522587776184082 ], [ 3.010241985321045, 0.06926099956035614, 13.819876670837402 ], [ 3.2033839225769043, 6.1218109130859375, 5.677333831787109 ], [ 3.2766690254211426, 6.118268966674805, 14.329298973083496 ], [ 8.940068244934082, 0.33508801460266113, 5.53868293762207 ], [ 8.469202995300293, 16.09015655517578, 13.57269287109375 ], [ 8.524041175842285, 6.092452049255371, 5.644996166229248 ], [ 8.886002540588379, 6.249619007110596, 13.861688613891602 ], [ 0.7401450276374817, 0.5016120076179504, 6.737398147583008 ], [ 0.30559998750686646, 0.33732300996780396, 15.284850120544434 ], [ 0.3570359945297241, 6.333708763122559, 6.944378852844238 ], [ 0.452890008687973, 6.474090099334717, 15.382925033569336 ], [ 6.083747863769531, 0.3471139967441559, 7.199304103851318 ], [ 5.667864799499512, 0.18164600431919098, 15.358050346374512 ], [ 5.8975830078125, 6.1910810470581055, 6.883790016174316 ], [ 6.182064056396484, 5.905220031738281, 15.272910118103027 ], [ 2.1989328861236572, 0.4475350081920624, 2.5175509452819824 ], [ 2.1981399059295654, 15.9580078125, 10.91762638092041 ], [ 2.158344030380249, 6.264245986938477, 2.748291015625 ], [ 2.2099039554595947, 5.912394046783447, 11.145686149597168 ], [ 7.5823187828063965, 0.10736799985170364, 2.4382541179656982 ], [ 7.76796817779541, 0.33862200379371643, 10.794260025024414 ], [ 7.64131498336792, 6.177574157714844, 2.5465428829193115 ], [ 7.743636131286621, 6.012024879455566, 11.059165954589844 ] ]
[ true, true, true ]
Zr96
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
96
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_1_mp-1077723_elastic_B222_dist03_2_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8018/MD_2978268964833510307558018.json
null
{"materials-project-id": "mp-1077723", "hash": "2978268964833510307558018165451815669660862885093647563418774150216007238116466564434899240502680071669631246137311293660883876635781766541306709304579310", "id": "MD_2978268964833510307558018"}
{"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_4580715004624359095844017
458071500462435909584401735529261232746622111772091825458437215718100811155577848142181250668098095089526594272888437571767359413758312686400058723605378
2025-04-16T18:57:08
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-124.313957
[ [ -0.020153149962425232, 0.03586558997631073, 0.468136191368103 ], [ -0.24350330233573914, -0.21298100054264069, -0.11942431330680847 ], [ -0.3865724503993988, 0.35068178176879883, -0.4519357979297638 ], [ -0.3800465166568756, 0.12723152339458466, 0.41087329387664795 ], [ -0.6478880643844604, -0.19493341445922852, -0.08700273185968399 ], [ -1.210233211517334, 0.30282706022262573, 0.14741842448711395 ], [ -0.11254469305276871, -0.06805291026830673, 0.6394706964492798 ], [ 0.16363483667373657, -0.21095970273017883, -0.7680397629737854 ], [ 0.18106919527053833, 0.5156291723251343, 0.22804796695709229 ], [ 0.12381599098443985, 0.4468533396720886, 0.24217870831489563 ], [ 0.06301496177911758, -0.43290403485298157, -0.1249866634607315 ], [ 0.6309678554534912, -0.09713775664567947, -0.15899239480495453 ], [ 0.7201868891716003, -0.4077048599720001, -0.32695990800857544 ], [ 0.3309917747974396, -0.22992205619812012, -0.3315371870994568 ], [ 0.787176251411438, 0.07539285719394684, 0.23272812366485596 ] ]
[ [ -3.79341197013855, 0.006268000230193138, 2.0966849327087402 ], [ 0.006268000230193138, -3.236211061477661, 0.4038800001144409 ], [ 2.0966849327087402, 0.4038800001144409, -4.990579128265381 ] ]
true
null
null
null
null
null
1.256225
0.663179
null
CO_6910852164428796895311702
6910852164428796895311702376802918520418909227641525738412982272666912603395423203231456558129489052123424395865845717777640466842075081133251745080573628
12239745742872843381517491068604460346532034991273242020080399139653034467420563458532909216103802094872422675278393859747912003842282802525423472094040053
[ [ 7.166547775268555, 0, 0 ], [ 0, 7.166547775268555, 0 ], [ 0, 0, 7.166547775268555 ] ]
[ [ 0.06888899952173233, 0.1362770050764084, 3.4335811138153076 ], [ 0.013907000422477722, 3.6326138973236084, 0.10606600344181061 ], [ 0.17059199512004852, 3.5604588985443115, 3.9649369716644287 ], [ 3.5685970783233643, 7.062450885772705, 0.04463399946689606 ], [ 3.7650489807128906, 0.14122700691223145, 3.7327749729156494 ], [ 3.9925460815429688, 3.6630969047546387, 7.090260028839111 ], [ 3.6469390392303467, 3.8933990001678467, 3.6699020862579346 ], [ 1.9530270099639893, 2.0328590869903564, 2.0529160499572754 ], [ 1.7195899486541748, 1.603909969329834, 5.544083118438721 ], [ 1.8528460264205933, 5.105431079864502, 1.7955230474472046 ], [ 1.5213390588760376, 5.779170036315918, 5.672842025756836 ], [ 5.135282039642334, 1.9173330068588257, 1.8821049928665161 ], [ 5.657711029052734, 1.5278799533843994, 5.783690929412842 ], [ 5.591401100158691, 5.766582012176514, 1.6226660013198853 ], [ 5.465198040008545, 5.585342884063721, 5.358369827270508 ] ]
[ true, true, true ]
Zr15
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
15
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_3_mp-41_vacancies_Vac_0_106" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4588804988405658510152461
45888049884056585101524619519599569292940153330691795246021966651013119389526559566398926995594047207191924865359453447833365780246598016790068630905675
2025-04-16T17:55:53
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-131.006592
[ [ 0.25285136699676514, -0.7311068177223206, 0.7040983438491821 ], [ 0.25643983483314514, -0.6842625737190247, -0.2884330451488495 ], [ 1.1770213842391968, -0.1321178823709488, 0.1875084638595581 ], [ 0.9587169289588928, 0.5170377492904663, -0.3735252320766449 ], [ -0.46410441398620605, -0.5953329801559448, 0.9047101140022278 ], [ -0.07046853750944138, 2.5972707271575928, 1.1616594791412354 ], [ 0.6255824565887451, 0.49702322483062744, -0.1581050306558609 ], [ -1.2457752227783203, -1.7344201803207397, 0.28325241804122925 ], [ 0.13396650552749634, -0.5858396887779236, 0.4666391611099243 ], [ -1.648793339729309, -2.1804122924804688, -1.0796586275100708 ], [ 0.671237587928772, 0.5400083065032959, -0.5423959493637085 ], [ 2.4178645610809326, 0.9990448951721191, 0.10100668668746948 ], [ -1.1572333574295044, -0.4608408510684967, -1.3821535110473633 ], [ -2.4527714252471924, -0.09761273115873337, 0.6990343928337097 ], [ -0.34650832414627075, 1.5341780185699463, 0.2629142701625824 ], [ 0.8918270468711853, 0.5173448324203491, -0.9466305375099182 ] ]
[ [ -0.41668200492858887, 9.74926471710205, 0.235493004322052 ], [ 9.74926471710205, 13.129193305969238, 1.3915719985961914 ], [ 0.235493004322052, 1.3915719985961914, 1.8524580001831055 ] ]
true
null
null
null
null
null
2.939112
1.619916
null
CO_7211231124284382833357452
7211231124284382833357452205624463814952748847250820779882447981143160527362392232156961525214239048347681582904418745437956565007740890710129351912716515
10064259613210074284843280274743574830221679425619272513625132650674422097325317022599753646386655807055998424779188388878441727084704851442316554811193704
[ [ 3.239232063293457, -6.582283973693848, 0 ], [ 3.239232063293457, 4.638743877410889, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.8466299772262573, -0.3333269953727722, 3.5609068870544434 ], [ 1.9272040128707886, -0.800242006778717, 8.944856643676758 ], [ 3.140799045562744, 1.9960919618606567, 4.057130813598633 ], [ 3.0283610820770264, 1.7626689672470093, 9.334468841552734 ], [ 3.4811370372772217, -3.5154240131378174, 3.6233348846435547 ], [ 3.621285915374756, -3.682715892791748, 8.71533203125 ], [ 5.204568862915039, -1.3158270120620728, 3.8546650409698486 ], [ 5.558941841125488, -1.2392630577087402, 9.00081729888916 ], [ 0.9725379943847656, 1.362947940826416, 1.1092829704284668 ], [ 1.3947800397872925, 1.3115659952163696, 6.532168865203857 ], [ 2.9129180908203125, 3.391248941421509, 1.5785280466079712 ], [ 2.6662490367889404, 3.462538957595825, 6.673500061035156 ], [ 3.3397130966186523, -2.0024991035461426, 1.3504509925842285 ], [ 3.6686789989471436, -1.64158296585083, 6.22822904586792 ], [ 4.601016044616699, 0.31272101402282715, 1.2783679962158203 ], [ 4.462903022766113, 0.9310969710350037, 6.913478851318359 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_elastic_B222_dist03_7_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4588189609669121462118487
458818960966912146211848714930625209786177354862516048948596015363541631466212951087830817115148653545992282989254014962802219994123787738328734399010840
2025-04-16T17:50:51
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-255.977463
[ [ 0.6643344759941101, 0.45679664611816406, -0.12194281816482544 ], [ 0.22647303342819214, -0.1984817236661911, 2.4217896461486816 ], [ -0.38356295228004456, 0.303587943315506, 0.04897399991750717 ], [ -0.41927585005760193, 0.207139253616333, 0.7155706286430359 ], [ -0.4977606236934662, 0.6577547788619995, 0.27343621850013733 ], [ 2.4048678874969482, 0.9725322723388672, 2.351001024246216 ], [ 0.14426513016223907, 1.0750186443328857, -1.1973719596862793 ], [ 1.0848888158798218, 0.42632097005844116, 2.4664530754089355 ], [ -0.23863540589809418, 1.7251601219177246, -1.9730881452560425 ], [ -0.19373711943626404, 1.2210208177566528, 0.32787978649139404 ], [ -1.325049638748169, -1.497139573097229, -2.1545488834381104 ], [ 0.6438647508621216, 0.3436569571495056, 0.5097153186798096 ], [ 0.781119704246521, -0.6885963678359985, -0.24645480513572693 ], [ 1.6935070753097534, -0.5732568502426147, 1.0035837888717651 ], [ -1.1650701761245728, 0.21325932443141937, -3.225416421890259 ], [ -0.8825923800468445, 0.0652206763625145, 0.2650945484638214 ], [ -2.216449022293091, -0.7753761410713196, -2.3920111656188965 ], [ -0.2189004272222519, -1.5947953462600708, 1.8838064670562744 ], [ -1.1492736339569092, -1.573238730430603, -2.450434684753418 ], [ -0.06947869062423706, 1.0915476083755493, -0.2049115151166916 ], [ -1.9844281673431396, -0.8527586460113525, -1.8119659423828125 ], [ -0.1569451540708542, 1.0345181226730347, 1.3838729858398438 ], [ 0.7294772267341614, -1.6975997686386108, -2.070841073989868 ], [ 1.0693479776382446, -1.8468185663223267, -0.19061994552612305 ], [ 0.6850443482398987, -1.0649436712265015, -0.7508398294448853 ], [ 0.6444142460823059, 1.120711326599121, 0.21759124100208282 ], [ 0.10883867740631104, 1.3817588090896606, 0.08907076716423035 ], [ 0.2014693319797516, 0.8956242203712463, 2.7426769733428955 ], [ -0.1977558434009552, -0.4419482946395874, 0.2464585155248642 ], [ -0.699562668800354, -0.23257885873317719, 1.0016433000564575 ], [ 0.20687371492385864, -0.9972878694534302, -0.24909734725952148 ], [ 0.5097277760505676, 0.8432328701019287, 1.090820074081421 ] ]
[ [ 22.059980392456055, -4.52713680267334, 21.235923767089844 ], [ -4.52713680267334, 28.295434951782227, 7.236073970794678 ], [ 21.235923767089844, 7.236073970794678, 22.41090202331543 ] ]
true
null
null
null
null
null
3.500916
1.857855
null
CO_2867932218536835076806847
2867932218536835076806847716977356548462169443385769649974309773827228744712013988282311105370195502852049437510611028547476029905673676193676076046771388
6550035248084596875455896290227045460963468971997016204242592097205590307746659090793739174827709262876824191285422861343756151821487760425328498824740260
[ [ 9.073596000671387, 0, 0 ], [ 0, 9.073596000671387, 0 ], [ 2.722079038619995, 0, 9.073596000671387 ] ]
[ [ 0.4033139944076538, 8.91234302520752, 0.2772600054740906 ], [ 9.391244888305664, 9.039077758789062, 4.0782470703125 ], [ 9.078868865966797, 5.10313606262207, 0.4664340019226074 ], [ 9.069424629211426, 4.300032138824463, 5.008677959442139 ], [ 7.980554103851318, 8.789831161499023, 8.920392990112305 ], [ 4.068345069885254, 9.014692306518555, 4.00449800491333 ], [ 5.412568092346191, 4.4042792320251465, 0.10016699880361557 ], [ 4.138463020324707, 4.146911144256592, 4.163798809051514 ], [ 9.08373737335205, 2.2238950729370117, 2.6187920570373535 ], [ 8.345246315002441, 1.6145689487457275, 6.668120861053467 ], [ 9.354698181152344, 6.970797061920166, 2.751291036605835 ], [ 8.747861862182617, 6.777657985687256, 6.582633972167969 ], [ 4.652143955230713, 2.4931530952453613, 1.9012750387191772 ], [ 4.184874057769775, 2.014777898788452, 6.236478805541992 ], [ 4.902149200439453, 6.474255084991455, 2.6192710399627686 ], [ 3.7880520820617676, 7.125442028045654, 6.768731117248535 ], [ 2.9457099437713623, 0.23597599565982819, 1.9109820127487183 ], [ 10.96225643157959, 0.44759300351142883, 6.428671836853027 ], [ 2.0147459506988525, 4.642075061798096, 2.7327449321746826 ], [ 2.191818952560425, 3.839798927307129, 6.805193901062012 ], [ 7.130498886108398, 0.3266499936580658, 2.5968730449676514 ], [ 6.30214786529541, 8.637189865112305, 6.260583877563477 ], [ 7.0048041343688965, 4.705328941345215, 3.0519909858703613 ], [ 5.733509063720703, 5.171595096588135, 6.606502056121826 ], [ 1.8813079595565796, 3.1280369758605957, 0.15539799630641937 ], [ 2.0785439014434814, 2.0670459270477295, 4.195695877075195 ], [ 2.939829111099243, 6.193314075469971, 0.29962700605392456 ], [ 2.4139020442962646, 6.699466228485107, 4.174532890319824 ], [ 7.575222015380859, 2.2579410076141357, 0.03760499879717827 ], [ 6.669609069824219, 2.3961880207061768, 4.51436710357666 ], [ 7.149023056030273, 7.1146721839904785, 0.6296719908714294 ], [ 6.599524974822998, 6.983410835266113, 4.390235900878906 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_2_mp-8635_elastic_B222_dist03_10_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_4590581266392825453381235
4590581266392825453381235700994391720202778542448448705231437061583987155899194817235966916041423705833850433136902077889217958382326143409298466016792118
2025-04-16T18:28:24
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-125.110313
[ [ -0.979703426361084, 0.8913894295692444, 0.47967663407325745 ], [ 0.5388985276222229, 0.3419041633605957, -0.2667705714702606 ], [ 1.2349636554718018, 0.2190151959657669, -1.5064033269882202 ], [ 0.7886973023414612, -0.7027604579925537, -0.0068680401891469955 ], [ 0.5476982593536377, -0.6404392719268799, -0.41869229078292847 ], [ 0.08052603155374527, 0.9254129528999329, -0.2947503626346588 ], [ 0.25013816356658936, -1.4203230142593384, 0.48221707344055176 ], [ -0.43004241585731506, -1.4203948974609375, 0.8339194655418396 ], [ 0.026992399245500565, 0.2903934121131897, -0.18531091511249542 ], [ -0.37147441506385803, -1.9374960660934448, 0.3243432343006134 ], [ 0.2703578472137451, 0.3509562313556671, 0.0994032472372055 ], [ 0.48651403188705444, 0.617773711681366, 0.6543421149253845 ], [ -0.40392258763313293, 0.23200924694538116, 0.04969630017876625 ], [ -2.4399523735046387, 1.781685709953308, 0.8499501347541809 ], [ -0.13869169354438782, -0.027446379885077477, 0.19863982498645782 ], [ 0.5387906432151794, 0.4977772533893585, -1.2931431531906128 ] ]
[ [ -12.169426918029785, 1.861886978149414, 3.8656439781188965 ], [ 1.861886978149414, -7.915507793426514, -5.788881778717041 ], [ 3.8656439781188965, -5.788881778717041, -16.783010482788086 ] ]
true
null
null
null
null
null
3.138501
1.213427
null
CO_2447142125641458977392824
244714212564145897739282477100539309524584624606872860103732409160400866003292184106743513158532108205207826697997242082923566773091060457006203691141649
8571762266936347567854962449953669851699814725686439840335497545584843227407223507371809885988558358503397665683893355673761827050586330113550226285443079
[ [ 3.1860439777374268, -5.518392086029053, 0 ], [ 3.1860439777374268, 5.518392086029053, 0 ], [ 0, 0, 13.539289474487305 ] ]
[ [ 1.8826429843902588, -0.8385570049285889, 3.2299249172210693 ], [ 1.7785630226135254, -1.2039949893951416, 9.020357131958008 ], [ 2.6666479110717773, 2.2901859283447266, 4.318999767303467 ], [ 2.814399003982544, 2.4399259090423584, 9.730812072753906 ], [ 2.8420510292053223, -3.3911099433898926, 3.554013967514038 ], [ 3.4604530334472656, -3.99739408493042, 9.117008209228516 ], [ 4.79549503326416, -0.20862799882888794, 4.089367866516113 ], [ 4.827165126800537, -0.465146005153656, 9.59416389465332 ], [ 1.502020001411438, 0.4906280040740967, 0.6779050230979919 ], [ 1.70381498336792, 0.8424680233001709, 6.370071887969971 ], [ 3.1812078952789307, 3.038299083709717, 1.4016109704971313 ], [ 3.1711769104003906, 3.87705397605896, 6.814688205718994 ], [ 3.3843610286712646, -2.2625439167022705, 0.7239829897880554 ], [ 3.7617650032043457, -2.1729490756988525, 6.26979923248291 ], [ 4.7858991622924805, 0.4422450065612793, 1.036025047302246 ], [ 4.419067859649658, 1.1195160150527954, 7.369972229003906 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_3_mp-41_elastic_B222_dist03_4_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_4590433399634677859079710
4590433399634677859079710935218796663846966443542706473254336316773730466946136509319732840595301884258103601511177371990170878904007181794093725233197959
2025-04-16T15:40:09
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-256.617096
[ [ 0.3434281051158905, 0.018462879583239555, 0.14688709378242493 ], [ -0.9535020589828491, -0.09509897977113724, 0.27043581008911133 ], [ -0.13684426248073578, -0.2599734365940094, 0.20172490179538727 ], [ -0.7459015250205994, 0.02505985088646412, -0.7831593751907349 ], [ -0.4071943759918213, 0.3052871525287628, 0.4790760576725006 ], [ 0.3144027888774872, -0.38982224464416504, -0.07968830317258835 ], [ 0.024052100256085396, 0.0648960992693901, -0.39157116413116455 ], [ 0.21884745359420776, 0.01203864999115467, -0.10338261723518372 ], [ 0.20097559690475464, 0.5529404878616333, -0.436489999294281 ], [ -0.4076053500175476, 1.0182108879089355, 0.06592942774295807 ], [ 0.4076909124851227, -0.3175945281982422, -0.4695914685726166 ], [ 0.00818766001611948, 0.03108672983944416, -0.02395508997142315 ], [ 0.45061546564102173, 0.23878994584083557, 0.5002007484436035 ], [ 0.3997460901737213, 0.17434942722320557, 0.06333205848932266 ], [ -0.17967939376831055, 0.4932786524295807, -0.1997719258069992 ], [ 0.011297870427370071, -0.36227181553840637, -0.18837818503379822 ], [ -0.38027864694595337, -0.6644583344459534, 0.26382768154144287 ], [ 0.11145996302366257, -0.4037288725376129, -0.20766466856002808 ], [ 0.5031939148902893, -0.06467349827289581, 0.17453913390636444 ], [ 0.020808609202504158, 0.49092626571655273, -0.09099023044109344 ], [ -0.6644582152366638, 0.5335898995399475, -0.15543660521507263 ], [ -0.01855633035302162, 0.6959450244903564, 0.4429847300052643 ], [ 0.03623051941394806, 0.3993678689002991, -0.7137056589126587 ], [ 0.7054564356803894, -0.7056774497032166, 0.4068381190299988 ], [ 0.6570445895195007, -0.6803286075592041, -0.06652580201625824 ], [ 0.3973127603530884, 0.813408613204956, 0.34022215008735657 ], [ -0.006271190010011196, 0.4570014476776123, 0.2051841914653778 ], [ -0.37754228711128235, -0.020129369571805, 0.2951788902282715 ], [ -0.12462536990642548, -0.19175325334072113, 0.41888582706451416 ], [ 0.08917143195867538, -0.709284245967865, 0.3169204294681549 ], [ -0.37637773156166077, -0.6414343118667603, -0.1838027685880661 ], [ -0.12115351110696793, -0.8182057738304138, -0.4979332685470581 ] ]
[ [ -41.42755126953125, -0.8905209898948669, 0.9834539890289307 ], [ -0.8905209898948669, -39.78215789794922, 2.833998918533325 ], [ 0.9834550023078918, 2.833998918533325, -48.25458526611328 ] ]
true
null
null
null
null
null
1.098746
0.660516
null
CO_3244447016397237311606404
3244447016397237311606404757176636370012647140280987891921635230046699715070246108423614071994775169767827841899683758698477702664952026811682487875442625
3080380719685206285597744081832597277411721472930885327926219300919302827122762705814404961175841458939457635586157069595808714831180946405538216894810127
[ [ 9.073596000671387, 0, 0 ], [ 0, 9.073596000671387, 0 ], [ 0, 0, 11.795675277709961 ] ]
[ [ 8.99828815460205, 8.998879432678223, 11.549485206604004 ], [ 0.4392380118370056, 8.915553092956543, 4.602103233337402 ], [ 8.841419219970703, 4.842663764953613, 11.748797416687012 ], [ 0.2278600037097931, 4.564587116241455, 5.119740009307861 ], [ 4.621035099029541, 9.021075248718262, 11.26612663269043 ], [ 4.459391117095947, 0.165024995803833, 4.763591766357422 ], [ 4.626666069030762, 4.544838905334473, 11.715005874633789 ], [ 4.433267116546631, 4.414276123046875, 4.808335781097412 ], [ 8.998124122619629, 2.0133750438690186, 2.1003670692443848 ], [ 0.01156300026923418, 1.9323550462722778, 6.950356960296631 ], [ 9.064557075500488, 6.993288993835449, 2.2163610458374023 ], [ 0.18441100418567657, 6.876046180725098, 7.010002136230469 ], [ 4.366916179656982, 2.248560905456543, 1.6492999792099 ], [ 4.647657871246338, 2.1779279708862305, 6.971989154815674 ], [ 4.537981986999512, 6.584506034851074, 2.127729892730713 ], [ 4.467342853546143, 7.063180923461914, 7.112903118133545 ], [ 2.391519069671631, 0.1440349966287613, 1.6840269565582275 ], [ 2.3480329513549805, 0.14920300245285034, 7.073196887969971 ], [ 1.9899890422821045, 4.486382007598877, 2.0166239738464355 ], [ 2.3783249855041504, 4.193184852600098, 7.195188999176025 ], [ 6.741148948669434, 9.053654670715332, 2.0214619636535645 ], [ 6.844876766204834, 8.901471138000488, 6.857296943664551 ], [ 6.77171516418457, 4.310583114624023, 2.4118869304656982 ], [ 6.616199970245361, 4.901360988616943, 6.942646026611328 ], [ 1.8053309917449951, 2.657705068588257, 11.388250350952148 ], [ 2.1433589458465576, 2.1432719230651855, 4.608670234680176 ], [ 2.3058090209960938, 6.630270957946777, 11.576183319091797 ], [ 2.4947690963745117, 6.684685230255127, 4.86345911026001 ], [ 6.911849021911621, 2.317110061645508, 11.51568603515625 ], [ 6.890937805175781, 2.4468929767608643, 4.828650951385498 ], [ 6.795663833618164, 6.91344690322876, 0.011729000136256218 ], [ 6.822292804718018, 6.96173620223999, 4.745727062225342 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_2_mp-8635_elastic_B222_dist03_4_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_4587836265876856750258852
4587836265876856750258852045150772975123109786080515241905725264429413853462770559969885353440155009586748613147890460282608348904076617261166174639416382
2025-04-16T20:59:49
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-226.46991
[ [ -4.354912281036377, -0.28012222051620483, 0.16110283136367798 ], [ -4.383407115936279, 0.10023590922355652, 0.0890546590089798 ], [ -4.652729511260986, 0.08449704200029373, -0.34495124220848083 ], [ -4.867047309875488, -0.06423945724964142, 0.027799440547823906 ], [ -0.9105942845344543, -0.11836545914411545, 0.0022013098932802677 ], [ -0.994498610496521, -0.11013481020927429, 0.14788918197155 ], [ -0.8890770077705383, -0.5297340154647827, 0.13658230006694794 ], [ -0.8387397527694702, -0.111716628074646, -0.3013204038143158 ], [ -4.468170642852783, -0.13635070621967316, 0.22819562256336212 ], [ -4.541856288909912, 0.30424484610557556, 0.14384238421916962 ], [ -4.49247932434082, 0.01340505015105009, -0.14568808674812317 ], [ -4.704753398895264, 0.4056994915008545, 0.11103750765323639 ], [ -0.8715081810951233, -0.12113689631223679, -0.18574684858322144 ], [ -0.9217556118965149, 0.16299188137054443, 0.1725153625011444 ], [ -0.9800477623939514, 0.27954503893852234, -0.10193914920091629 ], [ -0.8983485102653503, 0.8000456094741821, 0.1214781403541565 ], [ 0.8752366900444031, 0.2799951732158661, -0.12699954211711884 ], [ 0.9663920998573303, -0.31448647379875183, -0.05407465994358063 ], [ 1.192865014076233, 0.19238319993019104, -0.17189832031726837 ], [ 0.906499981880188, -0.5233683586120605, 0.5032151341438293 ], [ 4.4267778396606445, 0.18170712888240814, -0.25163787603378296 ], [ 4.358549118041992, -0.18331080675125122, 0.2131974846124649 ], [ 4.6753950119018555, -0.02527252957224846, 0.031102970242500305 ], [ 4.948803424835205, -0.22885669767856598, 0.12287388741970062 ], [ 0.922465443611145, -0.10378418862819672, -0.1754469871520996 ], [ 0.7696724534034729, -0.3192988336086273, -0.294908732175827 ], [ 0.6939663290977478, 0.09010165929794312, 0.11479023098945618 ], [ 0.7951244711875916, 0.130734384059906, -0.1939450353384018 ], [ 4.474883556365967, 0.33487269282341003, 0.08329594135284424 ], [ 4.596345901489258, 0.13872338831424713, -0.02001122012734413 ], [ 4.610244274139404, -0.05566848814487457, -0.004522580187767744 ], [ 4.5567121505737305, -0.2734123468399048, -0.03708253055810928 ] ]
[ [ 132.4247283935547, 0.06978800147771835, 0.14229999482631683 ], [ 0.06978800147771835, 217.60122680664062, 0.015751000493764877 ], [ 0.14229999482631683, 0.015751000493764877, 217.6553955078125 ] ]
true
null
null
null
null
null
4.955616
2.777615
null
CO_1084617334860699153711232
10846173348606991537112329516491925838811712900514141764474865434673805415465669759679557806992487390312348425981309371987408640749251636358691351862917078
10491494228645361923375333232075017401237717277307921994412930086588176810231564524941474809822760356590490507394233244825533994762764381437869020679198022
[ [ 6.351517200469971, 0, 0 ], [ 0, 9.073596000671387, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 1.3864469528198242, 0.04135899990797043, 9.051308631896973 ], [ 1.3890639543533325, 0.0011780000058934093, 4.524939060211182 ], [ 1.4183690547943115, 4.548617839813232, 0.032319001853466034 ], [ 1.4160740375518799, 4.561120986938477, 4.534318923950195 ], [ 4.273898124694824, 0.016310999169945717, 9.0684232711792 ], [ 4.258854866027832, 0.021647000685334206, 4.523138046264648 ], [ 4.274406909942627, 4.584164142608643, 9.067545890808105 ], [ 4.284475803375244, 4.555119037628174, 4.552060127258301 ], [ 1.3904320001602173, 2.241978883743286, 2.253422975540161 ], [ 1.3975000381469727, 2.244162082672119, 6.7910919189453125 ], [ 1.4000780582427979, 6.786313056945801, 2.290242910385132 ], [ 1.4171710014343262, 6.769601821899414, 6.803171157836914 ], [ 4.264249801635742, 2.2524940967559814, 2.2822721004486084 ], [ 4.269290924072266, 2.2489960193634033, 6.79144287109375 ], [ 4.280511856079102, 6.767201900482178, 2.2849409580230713 ], [ 4.284865856170654, 6.764759063720703, 6.800671100616455 ], [ 2.5301120281219482, 9.036410331726074, 2.2674460411071777 ], [ 2.531224012374878, 0.002739999908953905, 6.798807144165039 ], [ 2.499790906906128, 4.508683204650879, 2.2916300296783447 ], [ 2.510938882827759, 4.55092716217041, 6.780580043792725 ], [ 5.409097194671631, 9.042054176330566, 2.2852261066436768 ], [ 5.4185099601745605, 0.0015960000455379486, 6.771455764770508 ], [ 5.371304035186768, 4.514249801635742, 2.26659893989563 ], [ 5.363964080810547, 4.530090808868408, 6.801661014556885 ], [ 2.541563034057617, 2.292849063873291, 0.004623999819159508 ], [ 2.5398740768432617, 2.293148994445801, 4.551358222961426 ], [ 2.5432119369506836, 6.826394081115723, 0.0004689999914262444 ], [ 2.569340944290161, 6.815882205963135, 4.554623126983643 ], [ 5.393970012664795, 2.258636951446533, 9.065576553344727 ], [ 5.415132999420166, 2.2679240703582764, 4.532576084136963 ], [ 5.409632205963135, 6.837871074676514, 0.00509499991312623 ], [ 5.429793834686279, 6.845862865447998, 4.548501014709473 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_2_mp-8635_elastic_B222_dist03_1_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_4589040629392649906883375
4589040629392649906883375341430716172121030180647275803876643874199070675630440549330684502946540379636751535416839869507921374239432776230484635335998662
2025-04-16T21:31:28
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-56.503574
[ [ -1.2837836742401123, 0.48812222480773926, -0.11598376929759979 ], [ 0.393232524394989, -0.23704826831817627, -0.3619697690010071 ], [ -0.4359549880027771, 0.2015320360660553, 0.22234754264354706 ], [ -0.5480641722679138, 0.3155326247215271, 0.46727433800697327 ], [ 0.6734950542449951, -0.48335015773773193, -0.11296956241130829 ], [ 0.30047816038131714, 0.5217081308364868, -0.19042156636714935 ], [ 0.9008006453514099, -0.8065887093544006, 0.09176076948642731 ] ]
[ [ -5.351003170013428, 0.09678000211715698, 1.8809159994125366 ], [ 0.09678000211715698, -8.166032791137695, -0.6829410195350647 ], [ 1.8809159994125366, -0.6829410195350647, -12.578269004821777 ] ]
true
null
null
null
null
null
1.378338
0.851328
null
CO_9273482374975723319839359
9273482374975723319839359977756891167490632309909778329040301044929418220986300524131822848271723669223603171849008810301981903013363293151751008707938899
1955074619096858829871932781083706921324959011078602675825048967999140317839202517276734882496206770749168958260804668282946325197795046193942138032339209
[ [ 3.011323928833008, -5.215765953063965, 0 ], [ 3.011323928833008, 5.215765953063965, 0 ], [ 0, 0, 6.074076175689697 ] ]
[ [ 5.9926018714904785, 0.02433199994266033, 2.5469579696655273 ], [ 1.5839569568634033, 1.9692800045013428, 0.4166930019855499 ], [ 4.16831111907959, -2.269818067550659, 3.4061689376831055 ], [ 1.7464369535446167, -1.8635339736938477, 0.16745500266551971 ], [ 4.084935188293457, 2.556446075439453, 3.264801025390625 ], [ 4.301319122314453, -0.083747997879982, 5.94374418258667 ], [ 2.5700809955596924, 0.19750000536441803, 2.8112668991088867 ] ]
[ true, true, true ]
Zr7
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40 ]
7
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_4_mp-1056376_vacancies_Vac_0_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1056647961705770019424148
10566479617057700194241482987866178807590111637137902378843281167938624338053672629272869052560639700919945851098719168411990268114132423059312831165711682
2025-04-16T17:26:14
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-244.349152
[ [ -0.01052939984947443, 0.22084470093250275, 0.010743039660155773 ], [ -0.029976030811667442, 0.2504163384437561, -0.00268891011364758 ], [ 0.026034150272607803, -0.20136593282222748, -0.009165099821984768 ], [ 0.00008083000284386799, -0.16256776452064514, -0.007020439952611923 ], [ -0.0337599515914917, 0.26149535179138184, -0.016873590648174286 ], [ -0.03756050020456314, 0.236429363489151, 0.017739640548825264 ], [ 0.0000145800004247576, -0.16448836028575897, -0.0012151800328865647 ], [ 0.0272251907736063, -0.17897917330265045, -0.002202860079705715 ], [ 0.023617390543222427, 0.17400647699832916, -0.007930349558591843 ], [ 0.005304839927703142, 0.18567807972431183, -0.0007846999797038734 ], [ 0.005764480214565992, -0.24870091676712036, 0.00923577044159174 ], [ 0.03442531079053879, -0.2188665270805359, -0.007351810112595558 ], [ -0.0018920500297099352, 0.1891660839319229, 0.012101169675588608 ], [ -0.0008055599755607545, 0.15253564715385437, -0.008678089827299118 ], [ 0.007402409799396992, -0.2235146164894104, -0.004380359780043364 ], [ -0.013839960098266602, -0.28098511695861816, -0.0021677000913769007 ], [ 0.0028407799545675516, 0.24931460618972778, 0.0085019301623106 ], [ 0.02783042937517166, 0.29732415080070496, 0.007197919767349958 ], [ 0.029885919764637947, -0.17145973443984985, 0.0074759600684046745 ], [ -0.015232290141284466, -0.1319606900215149, -0.009502369910478592 ], [ 0.008553789928555489, 0.2782596945762634, 0.0017687700456008315 ], [ -0.007686560042202473, 0.22235551476478577, -0.006895089987665415 ], [ -0.005981090012937784, -0.15472562611103058, -0.012044490315020084 ], [ 0.02025640942156315, -0.20845799148082733, 0.012597549706697464 ], [ 0.02775323949754238, 0.15601657330989838, 0.0036282800137996674 ], [ 0.0036477800458669662, 0.17319011688232422, 0.002506909891963005 ], [ -0.011755029670894146, -0.27337270975112915, -0.009166640229523182 ], [ -0.0325128398835659, -0.2645031809806824, 0.013398679904639721 ], [ -0.002980110002681613, 0.17534515261650085, -0.00003301000106148422 ], [ 0.021186349913477898, 0.16267305612564087, 0.004729799926280975 ], [ -0.035801731050014496, -0.24055741727352142, 0.012319699861109257 ], [ -0.03149769827723503, -0.26056796312332153, -0.01583538018167019 ] ]
[ [ 161.0404052734375, -0.0020310000982135534, -0.000056000000768108293 ], [ -0.0020310000982135534, 161.9986114501953, 0.0020910000894218683 ], [ -0.000056000000768108293, 0.0020910000894218683, 161.03781127929688 ] ]
true
null
null
null
null
null
0.298711
0.212777
null
CO_1139530345863012819103479
11395303458630128191034797604459095390935823376625097072712847384924489816145108368931207371934724869940833357948828208759300360680504424551112880588073553
1354762474735398591839724647992833574466618123957048610677286833211272391272667996634148322823699743011068238469149251604751814231687840480420446290045834
[ [ 9.073596000671387, 0, 0 ], [ 0, 6.351517200469971, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 0.0009599999757483602, 1.009727954864502, 9.072966575622559 ], [ 0.0039029999170452356, 1.004910945892334, 4.5374650955200195 ], [ 9.070940017700195, 4.212800025939941, 0.0008459999808110297 ], [ 0.003918000031262636, 4.208093166351318, 4.538488864898682 ], [ 4.540244102478027, 1.0046900510787964, 0.002234000014141202 ], [ 4.543755054473877, 1.0080029964447021, 4.534293174743652 ], [ 4.537003993988037, 4.209534168243408, 9.073261260986328 ], [ 4.534519195556641, 4.2108869552612305, 4.537386894226074 ], [ 9.068888664245605, 2.593980073928833, 2.27059006690979 ], [ 9.073192596435547, 2.596237897872925, 6.8047099113464355 ], [ 9.072354316711426, 5.799674034118652, 2.26784610748291 ], [ 9.069869041442871, 5.795216083526611, 6.806530952453613 ], [ 4.535216808319092, 2.5935380458831787, 2.2659599781036377 ], [ 4.534869194030762, 2.5971009731292725, 6.807085037231445 ], [ 4.534355163574219, 5.793680191040039, 2.2694339752197266 ], [ 4.538329124450684, 5.806183815002441, 6.804680824279785 ], [ 2.2673959732055664, 1.0029840469360352, 2.2666409015655518 ], [ 2.2639729976654053, 0.9969019889831543, 6.803431987762451 ], [ 2.2626891136169434, 4.204930782318115, 2.266079902648926 ], [ 2.271130084991455, 4.203683853149414, 6.806014060974121 ], [ 6.802694797515869, 0.997901976108551, 2.2677900791168213 ], [ 6.807452201843262, 1.0098739862442017, 6.80722188949585 ], [ 6.804417133331299, 4.2047858238220215, 2.2717719078063965 ], [ 6.800049781799316, 4.21161413192749, 6.803010940551758 ], [ 2.2653520107269287, 2.5990090370178223, 9.072046279907227 ], [ 2.2711660861968994, 2.595963954925537, 4.535801887512207 ], [ 2.2698779106140137, 5.803993225097656, 9.073593139648438 ], [ 2.273219108581543, 5.8021111488342285, 4.534444808959961 ], [ 6.80584192276001, 2.599668025970459, 0.0011449999874457717 ], [ 6.804376125335693, 2.6000919342041016, 4.536409854888916 ], [ 6.808283805847168, 5.801519870758057, 9.072614669799805 ], [ 6.810894966125488, 5.803861141204834, 4.539337158203125 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_2_mp-8635_elastic_B222_dist03_3_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_1056468461163251759829188
10564684611632517598291889104545571447457545794744420443786355698183395685633261732587173023539384631776962706801252183727326717085986935314387908860742399
2025-04-16T18:49:39
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-139.810822
[ [ 1.1626795530319214, 0.6879591941833496, 0.545844316482544 ], [ -0.5957610607147217, 0.8371971249580383, -0.004150460008531809 ], [ -0.3446780741214752, 0.26457691192626953, 0.2820882797241211 ], [ 0.470418781042099, 0.4768061637878418, 0.03880405053496361 ], [ -0.31263574957847595, -0.0006060799933038652, 0.7785765528678894 ], [ 0.3086751401424408, -0.5174731612205505, -0.8044583797454834 ], [ -0.0650322288274765, -0.2298346757888794, 0.2199006825685501 ], [ -0.680912435054779, -0.4221900403499603, -0.30153408646583557 ], [ -0.09616997092962265, 0.13952521979808807, 0.48687636852264404 ], [ -0.21265341341495514, -0.607759416103363, 0.564228355884552 ], [ -0.13142450153827667, -0.05614247918128967, -0.3002278804779053 ], [ -0.262832373380661, -0.23561853170394897, 0.6068123579025269 ], [ 0.9449241757392883, 0.15875570476055145, -1.5392390489578247 ], [ -0.3790276348590851, 0.30861759185791016, 0.5659655928611755 ], [ -0.16807816922664642, -0.19003404676914215, -0.44378671050071716 ], [ 0.6627757549285889, 0.3750658333301544, 0.4874984323978424 ], [ -0.30011796951293945, -0.9889006018638611, -1.1830947399139404 ] ]
[ [ 16.237226486206055, 1.092857003211975, 0.30578500032424927 ], [ 1.092857003211975, 16.453834533691406, 1.542752981185913 ], [ 0.30578500032424927, 1.542752981185913, 25.527162551879883 ] ]
true
null
null
null
null
null
1.813103
0.861869
null
CO_5173232409854727510841991
5173232409854727510841991164652737756816365384261656051251530580249774281448508946127458129341116935371059629547380217362610914236644649158899440478002874
6145266520828638754604206216905882650213562848310056422065390649381400458071249467986382290586399487894094245829844605466730796930423938040112691465726025
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 2.848681926727295, 5.130989074707031, 9.521778106689453 ], [ -0.08186600357294083, 2.2145049571990967, 3.1349239349365234 ], [ 0.03393999859690666, 5.520803928375244, 10.1082124710083 ], [ 3.152998924255371, 1.7924230098724365, 2.7616848945617676 ], [ -1.5119379758834839, 2.7669789791107178, 0.1424490064382553 ], [ -1.6237740516662598, 4.450314044952393, 3.0246970653533936 ], [ 1.5075429677963257, 2.9218220710754395, 10.08995532989502 ], [ 1.8385050296783447, 4.8394951820373535, 2.4082109928131104 ], [ 0.025592999532818794, 0.02045699954032898, 5.104575157165527 ], [ 0.03471200168132782, 1.8994150161743164, 7.649302005767822 ], [ 3.269582986831665, 0.014495999552309513, 5.140373229980469 ], [ 3.2543139457702637, 1.90392005443573, 7.829126834869385 ], [ 4.635456085205078, 2.737790107727051, 5.566208839416504 ], [ -1.51431405544281, 4.679492950439453, 7.6217827796936035 ], [ 1.728458046913147, 2.8033149242401123, 5.216405868530273 ], [ 1.3927019834518433, 4.557501792907715, 7.321153163909912 ], [ 0.9400749802589417, 0.8008490204811096, 1.291159987449646 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_0_mp-131_interstitials_HCP2_crowdion_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1056411012421219612979087
10564110124212196129790876082903402027013384802233531525735569607279705066251693286173281241767513186949806951928185868302739560212743164515086547049382621
2025-04-16T18:07:53
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-89.396507
[ [ 0.21382908523082733, 0.4709398150444031, -0.05719942972064018 ], [ -0.26592275500297546, 0.2004890739917755, 0.20371414721012115 ], [ -0.9402033686637878, -0.8544175624847412, 0.8391057252883911 ], [ 0.5281897187232971, 0.37949439883232117, 0.6792631149291992 ], [ 0.3604603707790375, 1.3657751083374023, -0.4255887269973755 ], [ 0.24417425692081451, 0.6111361384391785, -0.5576188564300537 ], [ -0.23667992651462555, -0.4139467775821686, 1.0628079175949097 ], [ -1.232271432876587, -0.6384908556938171, -0.5224967002868652 ], [ -0.15545198321342468, 0.24533924460411072, 0.2510679364204407 ], [ 0.37761083245277405, -1.0394622087478638, -0.5884033441543579 ], [ 1.106246829032898, -0.3266907334327698, -0.8843852877616882 ] ]
[ [ -6.502409934997559, 0.5069630146026611, -2.588697910308838 ], [ 0.5069630146026611, -8.487232208251953, 2.2905259132385254 ], [ -2.588697910308838, 2.2905259132385254, -4.772709846496582 ] ]
true
null
null
null
null
null
1.522534
1.040866
null
CO_7911792888424774059158723
7911792888424774059158723299158131434302056998182229643323486968248339072342062390431373311261869537786622825342727824628540928846541210466118094971498346
13375542904028425436788034372346658973405018192284436578555938322036743058782108323203112784517696288421070781063673082936646398237615875549764968654165470
[ [ 5.499866008758545, 0, 0 ], [ 0, 6.200454235076904, 0 ], [ 0, 0, 8.32023811340332 ] ]
[ [ 2.893646001815796, 4.6375908851623535, 8.265153884887695 ], [ 3.0034019947052, 3.0775599479675293, 5.703189849853516 ], [ 0.5547069907188416, 3.8387339115142822, 1.3895549774169922 ], [ 3.0644900798797607, 3.6202619075775146, 2.8508310317993164 ], [ 0.17691899836063385, 1.6484689712524414, 7.346077919006348 ], [ 0.37350401282310486, 4.849501132965088, 4.3141961097717285 ], [ 0.15439200401306152, 1.9689710140228271, 4.16770076751709 ], [ 4.733456134796143, 0.5359619855880737, 1.755323052406311 ], [ 3.1520800590515137, 0.012130999937653542, 5.226623058319092 ], [ 5.477388858795166, 5.055418968200684, 7.192401885986328 ], [ 1.8666579723358154, 0.6996150016784668, 2.3756320476531982 ] ]
[ true, true, true ]
Zr11
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
11
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_1_mp-1077723_vacancies_Vac_0_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8018/MD_2978268964833510307558018.json
null
{"materials-project-id": "mp-1077723", "hash": "2978268964833510307558018165451815669660862885093647563418774150216007238116466564434899240502680071669631246137311293660883876635781766541306709304579310", "id": "MD_2978268964833510307558018"}
{"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_1017797334679824193889244
10177973346798241938892446250242482094751844787489501719993106580186542892774443132021165575193613453633589372602208333170139637752343529876288829858685000
2025-04-16T16:29:57
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-138.162842
[ [ 0.9880125522613525, 2.172828197479248, -0.1111079677939415 ], [ 0.11764504015445709, 0.0818381980061531, -0.8016343712806702 ], [ 4.052083969116211, -0.595369815826416, 0.393962562084198 ], [ -0.021467259153723717, 0.048067111521959305, -0.06169721111655235 ], [ -2.083141326904297, -2.8683016300201416, -0.2442651242017746 ], [ -0.5480577349662781, 0.26775169372558594, 0.13490226864814758 ], [ -0.7490943074226379, -0.9600092768669128, 0.029922159388661385 ], [ -0.01651949994266033, 0.06364761292934418, -0.20415854454040527 ], [ -0.08634039759635925, -0.028053659945726395, 0.03362935036420822 ], [ 0.16815119981765747, -0.02089988999068737, 0.8458373546600342 ], [ 0.21531639993190765, -0.7367830276489258, -0.00804567988961935 ], [ 0.09059671312570572, 0.17390339076519012, -0.3833567500114441 ], [ -0.03126649931073189, 0.28182628750801086, -0.06099766120314598 ], [ -0.30671051144599915, 0.25123149156570435, -0.03256705030798912 ], [ -0.07111117243766785, 0.25142332911491394, -0.014911900274455547 ], [ -0.013045189902186394, 0.04821835085749626, 0.37542468309402466 ], [ -1.704773187637329, 1.5687469244003296, 0.10898616164922714 ] ]
[ [ 23.374053955078125, 1.261929988861084, -0.20179200172424316 ], [ 1.261929988861084, 31.237686157226562, -0.47502401471138 ], [ -0.20179200172424316, -0.47502401471138, 10.946369171142578 ] ]
true
null
null
null
null
null
4.114493
1.106783
null
CO_7789757347453161611010501
7789757347453161611010501911321128451091274937247134574501066662169041981707628721179839344274459517116060866042920857675112842132873882135405516644516064
3865665735387180376657314018217801403183655890630115377429158679651056998110254927225226411683041953530492932019747190072078181871906358329574214655958214
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 5.474219799041748, 0.25226300954818726, 0.04426100105047226 ], [ -0.011231999844312668, 1.8791849613189697, 2.630403995513916 ], [ -0.2340259999036789, 4.494582176208496, 0.10249999910593033 ], [ 3.2832119464874268, 1.6970330476760864, 2.5472419261932373 ], [ 4.541308879852295, 3.0374128818511963, 10.282318115234375 ], [ -1.6721810102462769, 4.568572998046875, 2.669528007507324 ], [ 1.958063006401062, 3.347985029220581, 0.01909700036048889 ], [ 1.6622320413589478, 4.557529926300049, 2.8261709213256836 ], [ 0.046824999153614044, 0.04210599884390831, 5.143835067749023 ], [ -0.012838000431656837, 1.8749580383300781, 7.636336803436279 ], [ 3.1706109046936035, 0.07796800136566162, 5.150594234466553 ], [ 3.2792599201202393, 1.6932920217514038, 7.737492084503174 ], [ 4.812635898590088, 2.707613945007324, 5.144474983215332 ], [ -1.665423035621643, 4.566784858703613, 7.613770008087158 ], [ 1.6359570026397705, 2.6676230430603027, 5.15297794342041 ], [ 1.6569080352783203, 4.566967010498047, 7.4962639808654785 ], [ 1.9704669713974, 0.8860329985618591, 10.15473461151123 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_interstitials_HCP2_crowdionB_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1017746409624099755123834
101774640962409975512383489385567339823894559119770026440774835672789049798648528392533291510927213347851807307680963077921075367002264849880478691548728
2025-04-16T18:55:31
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-97.636574
[ [ 0.6232655644416809, 0.5094905495643616, -1.2800782918930054 ], [ -0.0508856400847435, -0.15762916207313538, -0.05967212840914726 ], [ -1.416015863418579, 1.2482880353927612, -1.8664783239364624 ], [ 2.399858236312866, -2.29303240776062, 0.5972667336463928 ], [ -0.9252073168754578, 1.8010693788528442, -1.313433051109314 ], [ 0.024436719715595245, 0.9352900385856628, 0.5505399107933044 ], [ -0.40025582909584045, 0.8602466583251953, -1.8632864952087402 ], [ -1.5587260723114014, -0.6779921054840088, 0.8442420363426208 ], [ 1.0892707109451294, -1.03359055519104, -0.054960791021585464 ], [ -0.315128892660141, 0.6468899846076965, 1.1623255014419556 ], [ -0.6056697964668274, -1.6156846284866333, 0.14581985771656036 ], [ -0.12163271009922028, 1.0131820440292358, 1.6456713676452637 ], [ 0.3177802562713623, -0.3987484574317932, -1.0503572225570679 ], [ 0.6454268097877502, 0.7233150005340576, 1.816756010055542 ], [ 1.027620553970337, -2.3126707077026367, -1.3920162916183472 ], [ -0.7340556979179382, 0.7515261769294739, 2.1177127361297607 ] ]
[ [ 88.90672302246094, 5.164483070373535, -0.36639198660850525 ], [ 5.164483070373535, 104.19319152832031, 0.9481170177459717 ], [ -0.36639198660850525, 0.9481170177459717, 171.43028259277344 ] ]
true
null
null
null
null
null
3.372543
1.88875
null
CO_1082630694408758747723942
1082630694408758747723942472821674985645459354617442474218788001284848603514668243812378378411893561369702155609410241076957871209371032363341404264877365
9322979105817895938507413986480536377859492751486933146076332570287780042349958271072673852341444562440928111925930652591872615061678337472966167065851012
[ [ 3.1860439777374268, -5.518392086029053, 0 ], [ 3.1860439777374268, 5.518392086029053, 0 ], [ 0, 0, 7.290387153625488 ] ]
[ [ 1.6409939527511597, -0.9486569762229919, 4.400365829467773 ], [ 1.4609169960021973, -0.956384003162384, 2.2135000228881836 ], [ 2.7452518939971924, 2.2490739822387695, 4.427206039428711 ], [ 3.587641954421997, 1.476196050643921, 2.5071120262145996 ], [ 2.917617082595825, -3.8336639404296875, 4.495194911956787 ], [ 3.345621109008789, -3.6819698810577393, 2.2963531017303467 ], [ 5.071529865264893, -0.31296300888061523, 4.578896999359131 ], [ 4.623816967010498, -1.380391001701355, 2.5855729579925537 ], [ 1.8139539957046509, 0.9840289950370789, 0.8092690110206604 ], [ 1.4447309970855713, 0.8879759907722473, 5.94868278503418 ], [ 3.082329034805298, 3.3413240909576416, 0.9464840292930603 ], [ 3.2666211128234863, 3.9665141105651855, 6.132246971130371 ], [ 2.9899110794067383, -1.8897240161895752, 0.40008699893951416 ], [ 3.5509610176086426, -1.8304519653320312, 5.412164211273193 ], [ 5.179419994354248, 0.43537500500679016, 0.7608469724655151 ], [ 4.255414009094238, 1.4937180280685425, 6.243174076080322 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_3_mp-41_elastic_B222_dist03_5_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2959/MD_5279706486609828620642959.json
null
{"materials-project-id": "mp-41", "hash": "5279706486609828620642959527987689910687149551279576353390162926485379059112851258568003409206027061485309506246998059441849637254276873824071992781742380", "id": "MD_5279706486609828620642959"}
{"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_1056977338928379248051163
10569773389283792480511638682558534480497710074991592139317123320149996661026355204848414484035670799213350470370490147609601360500190739739824325609372190
2025-04-17T18:48:22
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-767.285156
[ [ -0.46137332916259766, 1.1589149236679077, -1.2530922889709473 ], [ -0.4134245812892914, 1.374235987663269, -0.4599374234676361 ], [ 0.07893230766057968, 0.669772207736969, -1.0056853294372559 ], [ 0.7219049334526062, -0.24512967467308044, 0.15053917467594147 ], [ 0.45066770911216736, 0.9771436452865601, 0.350232869386673 ], [ -0.02889923006296158, 1.0228410959243774, -0.6869159936904907 ], [ 0.0502815805375576, -0.04963868856430054, 0.311313271522522 ], [ -0.14519931375980377, -1.223984718322754, 0.5837236046791077 ], [ 0.2885969281196594, 0.2536585330963135, -0.39452582597732544 ], [ -0.3792223632335663, -0.12293397635221481, 1.457074761390686 ], [ 0.04420268163084984, -0.6800335049629211, 0.058742739260196686 ], [ -0.16803523898124695, -0.6316890120506287, 0.4050595462322235 ], [ 0.3151242136955261, -0.39272138476371765, -0.35525262355804443 ], [ -0.3536313474178314, 0.17085479199886322, -0.18638938665390015 ], [ -0.2032453715801239, -0.4882567226886749, -0.06275296211242676 ], [ -0.07450795918703079, 0.04899600148200989, -0.6263518929481506 ], [ -0.887504518032074, 0.08103127032518387, -0.05108211934566498 ], [ 1.0389991998672485, 0.6749382019042969, 0.38893717527389526 ], [ -0.2107696831226349, 0.4234377145767212, -0.5658770799636841 ], [ 0.6767005324363708, 0.2422247678041458, 0.2366403341293335 ], [ -0.28402888774871826, 0.9057621359825134, 0.095863938331604 ], [ -0.22851991653442383, 0.34745994210243225, 0.5670936107635498 ], [ 0.3200547397136688, 0.8484776616096497, -0.3502960801124573 ], [ -0.19401875138282776, -0.14034414291381836, 0.5388314723968506 ], [ 0.41636812686920166, -0.190799742937088, -0.4592536985874176 ], [ 0.6769582629203796, 1.2137417793273926, 0.13098891079425812 ], [ 0.0175336804240942, -0.14518357813358307, 0.21268227696418762 ], [ 0.22229230403900146, -0.45569664239883423, -1.1472703218460083 ], [ -0.25415104627609253, 0.22250136733055115, 0.07402508705854416 ], [ -0.41492411494255066, -0.10604032874107361, -0.1382448971271515 ], [ -0.31090420484542847, 0.2354220598936081, 0.072435162961483 ], [ 0.5815778970718384, -0.5747814774513245, -0.41187989711761475 ], [ 0.577141284942627, -0.16237814724445343, 0.976080596446991 ], [ 0.4196561276912689, 0.4982527196407318, -0.1313120573759079 ], [ 0.056246109306812286, -0.4905620515346527, -0.6235820651054382 ], [ -0.47558656334877014, 0.43728673458099365, 0.2000397890806198 ], [ 0.036498621106147766, 0.8421148061752319, -0.2974410653114319 ], [ 0.6041809916496277, 0.49343109130859375, 0.5030551552772522 ], [ -0.15590426325798035, 0.2720019519329071, 0.4770312011241913 ], [ -1.0191537141799927, -0.2807979881763458, 0.20404185354709625 ], [ 0.7208473682403564, -0.2470654547214508, 0.3636825978755951 ], [ -0.224192813038826, 0.17316672205924988, -0.15847505629062653 ], [ -0.3623708188533783, 0.4099181294441223, 1.1563284397125244 ], [ -0.43358108401298523, 0.4891931414604187, -0.3281979262828827 ], [ -1.0464003086090088, 0.2795509994029999, 0.45467594265937805 ], [ -0.7792522311210632, 0.6141838431358337, 0.6452210545539856 ], [ 0.3044208586215973, 0.08415234088897705, -0.39599162340164185 ], [ -0.23944567143917084, -0.2623504400253296, 0.7230803370475769 ], [ 0.352855920791626, 0.47593414783477783, -0.2147979438304901 ], [ -0.5729318857192993, 0.329963356256485, -0.26700618863105774 ], [ -0.009991230443120003, -0.11101928353309631, -0.05609719082713127 ], [ 0.23877902328968048, 0.6766835451126099, 0.9130281209945679 ], [ -0.5539666414260864, -0.4804481267929077, 0.15630249679088593 ], [ 0.3866880536079407, 0.2742173373699188, 0.01625633053481579 ], [ -0.01881420984864235, 0.3091294765472412, -0.38597461581230164 ], [ 0.027929680421948433, 0.1596287041902542, 0.4940839111804962 ], [ -0.02583163045346737, 0.9546741247177124, 0.7086971402168274 ], [ -0.2584158182144165, 1.0326026678085327, -0.4731154143810272 ], [ -0.06416627764701843, 0.26698726415634155, -0.4609360694885254 ], [ 0.21037158370018005, -0.6414180994033813, -0.3064402937889099 ], [ 0.1434202492237091, 1.8339569568634033, -0.30786991119384766 ], [ -0.35406067967414856, 0.9830888509750366, 1.3961169719696045 ], [ -0.31746816635131836, -1.0600022077560425, -0.4005047082901001 ], [ 0.3072742223739624, -0.6144376397132874, -0.07944569736719131 ], [ 0.7241013050079346, -0.5037612915039062, -0.022259380668401718 ], [ 0.11906997114419937, -1.096738338470459, -0.6561773419380188 ], [ 0.6214263439178467, -0.214506596326828, 0.503905713558197 ], [ 0.27892446517944336, -0.34708839654922485, 0.43038132786750793 ], [ -0.029479699209332466, -0.7551229000091553, -1.1150599718093872 ], [ 0.1607782244682312, -1.4344205856323242, -0.3118298649787903 ], [ -0.3884613513946533, -0.13574841618537903, 0.35070881247520447 ], [ 0.26770564913749695, 0.017387529835104942, 0.2785237431526184 ], [ -0.44390690326690674, -0.5651465058326721, 0.06879860162734985 ], [ 0.2051876336336136, -0.5320261716842651, -0.01739450916647911 ], [ -0.23211164772510529, 0.0073623801581561565, -0.450376957654953 ], [ -0.11621885001659393, 0.04539019986987114, -0.7131479382514954 ], [ -0.37751176953315735, -0.978074312210083, -0.09108986705541611 ], [ -0.12289243191480637, 0.028998330235481262, 0.3193013072013855 ], [ 0.5386607050895691, 0.21069328486919403, -0.14375223219394684 ], [ -0.5772446990013123, -0.44156014919281006, 0.3124561905860901 ], [ -0.05109883099794388, -0.6471415162086487, 0.4695141911506653 ], [ 0.05156803876161575, -1.03457772731781, 0.314761221408844 ], [ -0.1841060221195221, -0.4839446544647217, -0.33473700284957886 ], [ 0.5086955428123474, -0.22874964773654938, -0.7388579249382019 ], [ -0.3060251772403717, -0.4826034605503082, -0.2672257721424103 ], [ -0.2687704265117645, -0.6055673956871033, -0.26251456141471863 ], [ 0.4838791489601135, -0.556162416934967, 0.07266342639923096 ], [ -0.477338969707489, 0.3018248379230499, -0.6689044833183289 ], [ -0.11721877753734589, -0.8069313168525696, 1.1100503206253052 ], [ 0.11000771820545197, -0.2431844174861908, -0.04481931030750275 ], [ 0.33983299136161804, -0.23272961378097534, 0.27989840507507324 ], [ 0.47916075587272644, 0.1379965841770172, -0.34003227949142456 ], [ 0.43391796946525574, -0.5492768883705139, 0.043561261147260666 ], [ 0.1557024121284485, -0.9979023933410645, 0.19622831046581268 ], [ 0.29801619052886963, 0.07676824927330017, -0.09741091728210449 ], [ -0.44692182540893555, 0.08260039985179901, -0.455435186624527 ] ]
[ [ -31.609678268432617, -0.2848469913005829, -1.445788025856018 ], [ -0.2848469913005829, -33.43642807006836, -3.2132511138916016 ], [ -1.445788025856018, -3.2132511138916016, -25.992441177368164 ] ]
true
null
null
null
null
null
1.865141
0.830118
null
CO_1161339299094290114330605
1161339299094290114330605688927614855918200043616282766156115545880984115157901610548694670809957039182033379393419816325543827794820113370819951233206476
72723581080851966781902046105650204184781591120593391588248090661774711868681984497201113701158529383520934534174852501261450731304205795973033347510866
[ [ 10.99973201751709, 0, 0 ], [ 0, 16.121179580688477, 0 ], [ 0, 0, 16.64047622680664 ] ]
[ [ 2.8284120559692383, 1.1675779819488525, 16.59528923034668 ], [ 3.0786030292510986, 0.9910770058631897, 8.290695190429688 ], [ 2.774665117263794, 7.952964782714844, 0.39037200808525085 ], [ 2.522613048553467, 7.8243889808654785, 8.39223861694336 ], [ 8.139059066772461, 1.0590280294418335, 16.280025482177734 ], [ 8.484119415283203, 1.4164789915084839, 8.324312210083008 ], [ 8.360886573791504, 7.942498207092285, 16.472017288208008 ], [ 8.177900314331055, 7.932919979095459, 8.307886123657227 ], [ 2.5383899211883545, 4.610291957855225, 0.017981000244617462 ], [ 2.7087440490722656, 4.440040111541748, 8.004712104797363 ], [ 2.839574098587036, 10.93839168548584, 0.06129299849271774 ], [ 3.1684720516204834, 10.871882438659668, 8.44782543182373 ], [ 8.350483894348145, 4.567835807800293, 0.032878000289201736 ], [ 8.393119812011719, 4.64752721786499, 8.358274459838867 ], [ 8.473108291625977, 10.899161338806152, 0.059415001422166824 ], [ 8.095370292663574, 10.859522819519043, 8.584335327148438 ], [ 2.483280897140503, 2.9756340980529785, 5.241425037384033 ], [ 2.0498390197753906, 2.8337039947509766, 13.938546180725098 ], [ 2.251255989074707, 9.216094970703125, 5.918960094451904 ], [ 2.4596331119537354, 9.12625503540039, 14.063279151916504 ], [ 7.7120680809021, 2.879232883453369, 5.72226095199585 ], [ 7.749792098999023, 3.0174520015716553, 13.805821418762207 ], [ 7.779572010040283, 9.055420875549316, 5.656155109405518 ], [ 8.110200881958008, 9.450451850891113, 13.72661304473877 ], [ 0.41405099630355835, 3.357403039932251, 1.5938090085983276 ], [ 0.46700501441955566, 3.011059045791626, 9.659256935119629 ], [ 0.28445500135421753, 9.474163055419922, 1.3567800521850586 ], [ 0.37083399295806885, 9.428899765014648, 9.911158561706543 ], [ 6.134779930114746, 2.839158058166504, 1.367203950881958 ], [ 6.0662031173706055, 3.1806139945983887, 9.716694831848145 ], [ 5.873748779296875, 9.275877952575684, 1.5150190591812134 ], [ 5.696160793304443, 9.2936429977417, 9.781744003295898 ], [ 3.3393900394439697, 3.2267680168151855, 2.3145980834960938 ], [ 3.1282401084899902, 2.7288479804992676, 11.028322219848633 ], [ 2.9104130268096924, 9.583745002746582, 3.0676848888397217 ], [ 3.1854050159454346, 8.921659469604492, 11.062278747558594 ], [ 8.691238403320312, 2.866358995437622, 2.8646469116210938 ], [ 8.797003746032715, 3.0558619499206543, 10.949809074401855 ], [ 8.668238639831543, 9.19452953338623, 2.629175901412964 ], [ 8.7100830078125, 9.18361759185791, 10.95352554321289 ], [ 4.929901123046875, 3.143035888671875, 6.6366868019104 ], [ 4.915092945098877, 3.0492680072784424, 15.139389038085938 ], [ 5.1097612380981445, 9.098898887634277, 6.776879787445068 ], [ 5.388697147369385, 9.098074913024902, 15.334406852722168 ], [ 10.762575149536133, 3.1632080078125, 6.627431869506836 ], [ 10.497859954833984, 3.085926055908203, 15.063608169555664 ], [ 10.484416007995605, 9.41500186920166, 7.05045223236084 ], [ 10.821476936340332, 9.774309158325195, 14.958057403564453 ], [ 10.871726036071777, 4.715536117553711, 4.219828128814697 ], [ 0.09216000139713287, 4.559884071350098, 12.541586875915527 ], [ 0.1584630012512207, 10.797115325927734, 4.220231056213379 ], [ 0.0995120033621788, 10.801279067993164, 12.154071807861328 ], [ 5.659152030944824, 4.693734169006348, 4.047348976135254 ], [ 5.304510116577148, 4.573459148406982, 12.481185913085938 ], [ 5.4577531814575195, 10.797636032104492, 4.449174880981445 ], [ 5.527358055114746, 10.70505428314209, 12.306461334228516 ], [ 0.11860399693250656, 1.371250033378601, 4.032962799072266 ], [ 0.049917999655008316, 1.1289089918136597, 12.545376777648926 ], [ 10.920523643493652, 7.875885009765625, 4.344499111175537 ], [ 0.05756299942731857, 7.900498867034912, 12.575238227844238 ], [ 5.594758987426758, 0.9666720032691956, 4.222321033477783 ], [ 5.639959812164307, 1.234125018119812, 12.440041542053223 ], [ 5.414676189422607, 7.895436763763428, 4.101067066192627 ], [ 5.537786960601807, 7.805214881896973, 12.60667610168457 ], [ 4.7855939865112305, 0.029904000461101532, 1.5937080383300781 ], [ 4.9778008460998535, 0.3914699852466583, 10.060315132141113 ], [ 4.877750873565674, 6.104033946990967, 1.3612339496612549 ], [ 4.8544020652771, 6.248419761657715, 9.745115280151367 ], [ 10.306740760803223, 0.6926069855690002, 1.4708280563354492 ], [ 10.56051254272461, 0.4678429961204529, 9.837921142578125 ], [ 10.473610877990723, 6.3743791580200195, 1.544402003288269 ], [ 10.476975440979004, 6.223605155944824, 9.88437271118164 ], [ 3.4395389556884766, 0.050620999187231064, 5.556640148162842 ], [ 3.0386030673980713, 0.10944599658250809, 13.794005393981934 ], [ 3.212096929550171, 6.156766891479492, 5.678860187530518 ], [ 3.292573928833008, 6.141368865966797, 14.338052749633789 ], [ 8.917905807495117, 0.34591200947761536, 5.569971084594727 ], [ 8.518439292907715, 16.08363914489746, 13.58071231842041 ], [ 8.515941619873047, 6.0866827964782715, 5.652985095977783 ], [ 8.873283386230469, 6.255015850067139, 13.890809059143066 ], [ 0.7375969886779785, 0.4884060025215149, 6.732663154602051 ], [ 0.3064959943294525, 0.3406670093536377, 15.253225326538086 ], [ 0.3597249984741211, 6.3377790451049805, 6.933907985687256 ], [ 0.412227988243103, 6.4565300941467285, 15.401240348815918 ], [ 6.07551383972168, 0.32212701439857483, 7.1651458740234375 ], [ 5.682984828948975, 0.1942169964313507, 15.354186058044434 ], [ 5.885941982269287, 6.224330902099609, 6.884555816650391 ], [ 6.194593906402588, 5.927917003631592, 15.262969970703125 ], [ 2.1910669803619385, 0.4190090000629425, 2.487410068511963 ], [ 2.1990020275115967, 15.967328071594238, 10.95751667022705 ], [ 2.1431679725646973, 6.2501749992370605, 2.7503271102905273 ], [ 2.2167301177978516, 5.936649799346924, 11.124876976013184 ], [ 7.564137935638428, 0.11453299969434738, 2.4456870555877686 ], [ 7.783180236816406, 0.326680988073349, 10.807456970214844 ], [ 7.687018871307373, 6.190621852874756, 2.5540060997009277 ], [ 7.7459869384765625, 6.072541236877441, 11.087564468383789 ] ]
[ true, true, true ]
Zr96
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
96
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_1_mp-1077723_elastic_B222_dist03_2_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8018/MD_2978268964833510307558018.json
null
{"materials-project-id": "mp-1077723", "hash": "2978268964833510307558018165451815669660862885093647563418774150216007238116466564434899240502680071669631246137311293660883876635781766541306709304579310", "id": "MD_2978268964833510307558018"}
{"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_1056719731135631360683811
10567197311356313606838118949488909421528196483637685201572967806044912148474747167405402845026459690811725267457654507628763488443781882749058151505163271
2025-04-16T18:01:36
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-122.195679
[ [ 0.7720224261283875, 1.384105920791626, 1.4079939126968384 ], [ -6.560153484344482, -0.8477656245231628, -0.0176277793943882 ], [ 0.38887277245521545, -0.1818143129348755, 0.08257781714200974 ], [ -0.7996677160263062, 2.3434412479400635, -0.0473407506942749 ], [ 0.12693236768245697, 0.018898239359259605, 0.16367466747760773 ], [ -0.3891727328300476, -0.33044594526290894, 0.006483810022473335 ], [ -2.6017699241638184, -3.2366082668304443, 4.787073135375977 ], [ 0.092849962413311, 0.01710221916437149, -0.029895199462771416 ], [ 0.7846674919128418, 1.4078415632247925, -1.4034284353256226 ], [ -0.2047995924949646, -0.021902890875935555, -0.00602826988324523 ], [ 0.36689651012420654, -0.1367001235485077, -0.122167207300663 ], [ 0.014688500203192234, 0.10121391713619232, 0.0067427800968289375 ], [ 0.1405520886182785, -0.009566100314259529, -0.14082273840904236 ], [ -0.022669170051813126, -0.1411130428314209, 0.016647519543766975 ], [ -2.6971986293792725, -3.3053083419799805, -4.89663553237915 ], [ 5.067664623260498, 1.956558346748352, 58.814002990722656 ], [ 5.518347263336182, 0.9835069179534912, -58.621986389160156 ] ]
[ [ 20.159502029418945, 7.32077693939209, -0.17837999761104584 ], [ 7.32077693939209, 19.24889373779297, 0.9380589723587036 ], [ -0.17837999761104584, 0.9380589723587036, 130.1257781982422 ] ]
true
null
null
null
null
null
59.06434
8.614722
null
CO_1287425530550111562774174
12874255305501115627741749956767771557952624972889345771998219341709300584856579542817857554296562976977057042572548091713776116213573571013625065824967005
8580222802408831432914214361983756359929160544924712098853650715853300180900755723571737617784760317856576368335647224608135703988038551397013162976201453
[ [ 6.464000225067139, 0, 0 ], [ -3.2320001125335693, 5.597988128662109, 0 ], [ 0, 0, 10.293999671936035 ] ]
[ [ 0.00033599999733269215, 1.8714649677276611, 2.5709099769592285 ], [ 0.003674000035971403, 5.594010829925537, 0.0005579999997280538 ], [ 3.2249069213867188, 1.8745570182800293, 2.578047037124634 ], [ -1.6176600456237793, 2.8048810958862305, 0.0035019998904317617 ], [ -1.6138750314712524, 4.661736011505127, 2.572179079055786 ], [ 1.6210930347442627, 2.8050150871276855, 10.291479110717773 ], [ 1.6171499490737915, 4.666905879974365, 2.5764849185943604 ], [ 3.2241830825805664, 5.5936970710754395, 5.150516986846924 ], [ -0.0057669999077916145, 1.8652540445327759, 7.719419002532959 ], [ -0.005104999989271164, 5.583767890930176, 5.148340225219727 ], [ 3.2303719520568848, 1.8631370067596436, 7.724181175231934 ], [ -1.6098510026931763, 2.8032970428466797, 5.1467671394348145 ], [ -1.612665057182312, 4.660388946533203, 7.716681003570557 ], [ 1.619629979133606, 2.7970008850097656, 5.147168159484863 ], [ 1.62008798122406, 4.660490989685059, 7.717610836029053 ], [ 5.557043075561523, 0.20439699292182922, 0.8175430297851562 ], [ 5.562446117401123, 0.18988299369812012, 9.470614433288574 ] ]
[ true, true, true ]
Zr17
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
17
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_0_mp-131_interstitials_HCP2_dbPP_4", "Zr_iter2_0_mp-131_interstitials_HCP2_dbPP_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1017487665853536088939729
10174876658535360889397292416030828528183494976278003950820428319200846774886713147616156127988317159106321685332067513783646812066915403497062070105135435
2025-04-16T18:43:26
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-62.07296
[ [ 0.451382577419281, -0.17410625517368317, 0.10271243005990982 ], [ -0.17355020344257355, 0.7011568546295166, -0.6410832405090332 ], [ 0.057438790798187256, 0.2836509346961975, 0.21619391441345215 ], [ 0.3230922520160675, -0.09881574660539627, 0.5381633043289185 ], [ 0.1325312852859497, 0.8421009182929993, 0.663318395614624 ], [ -0.37645527720451355, -1.0926182270050049, 0.25110793113708496 ], [ -0.7645708918571472, -0.3816898465156555, 0.041845109313726425 ], [ 0.35006970167160034, -0.07972060889005661, -1.1722148656845093 ] ]
[ [ -20.309892654418945, 3.4832639694213867, 0.2026969939470291 ], [ 3.4832639694213867, -18.162010192871094, 0.7273240089416504 ], [ 0.2026969939470291, 0.7273240089416504, -13.711883544921875 ] ]
true
null
null
null
null
null
1.225966
0.850166
null
CO_8092721558367829953054270
8092721558367829953054270407551230928852915520279213338122082491615604607878520721086201792707612120455803334613776975317484324563904066907287628256866368
4937247423438123267988663801536194089301710569899812853885029226315941416505775057239597681367573875160873622840849849388070792145610881888548269223203123
[ [ 7.41910982131958, 0, 0 ], [ 2.444516897201538, 5.504237174987793, 0 ], [ 0, 0, 6.074076175689697 ] ]
[ [ 4.050156116485596, 0.010331000201404095, 1.231788992881775 ], [ 8.080170631408691, 2.6064980030059814, 0.24613699316978455 ], [ 3.104404926300049, 5.423198223114014, 1.8178540468215942 ], [ 6.862454891204834, 0.018859999254345894, 4.954762935638428 ], [ 3.8877320289611816, 2.577357053756714, 5.728456020355225 ], [ 1.8168679475784302, 3.19213604927063, 3.0998940467834473 ], [ 6.435550212860107, 5.503781795501709, 4.155659198760986 ], [ 5.217177867889404, 2.6847848892211914, 3.0617499351501465 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_4_mp-1056376_elastic_B222_dist03_2_2200_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4239/MD_8829392809605781739714239.json
null
{"materials-project-id": "mp-1056376", "temperature": 2200, "hash": "8829392809605781739714239218720153568819322549235041403226463319293838302096998037231087241949687588806659769753181152941514044966284670263786713427066130", "id": "MD_8829392809605781739714239"}
{"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_1056280737205956174028016
10562807372059561740280162236055822210715944190146040103526234504025893084342100523613287072674557979376734607178162986217731210508141545684046734841413777
2025-04-16T17:54:52
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-115.945328
[ [ 2.942188024520874, -2.171058177947998, -0.22311878204345703 ], [ 2.3035500049591064, -0.5823577642440796, 0.4207679033279419 ], [ 0.8843259811401367, -1.8765097856521606, -0.3390774428844452 ], [ 0.17227186262607574, -2.540611743927002, -0.015524890273809433 ], [ -0.5161141753196716, 2.9981348514556885, -0.3080158829689026 ], [ -0.4384971261024475, 1.3805872201919556, -0.06789567321538925 ], [ -3.243586301803589, -0.6564335227012634, 0.40608659386634827 ], [ -1.9084560871124268, 0.18145841360092163, -0.5764518976211548 ], [ 2.812642812728882, 0.968640923500061, -0.15711483359336853 ], [ 3.8286304473876953, 3.833789348602295, 0.39014706015586853 ], [ 0.2891656756401062, -2.7710647583007812, 0.03618339076638222 ], [ -3.1020126342773438, -3.2388916015625, 0.16677694022655487 ], [ -0.520915150642395, 1.907926082611084, 0.3671121299266815 ], [ 1.0935410261154175, 1.700562596321106, -0.04713081941008568 ], [ -2.5407707691192627, 1.5384451150894165, -0.058806370943784714 ], [ -2.055760622024536, -0.6726131439208984, 0.005949779879301786 ] ]
[ [ 101.95671844482422, 2.043131113052368, 0.006002999842166901 ], [ 2.043131113052368, 123.59381866455078, -0.16144199669361115 ], [ 0.006002999842166901, -0.16144199669361115, 54.851844787597656 ] ]
true
null
null
null
null
null
5.432179
2.838858
null
CO_1627621963034004597174101
162762196303400459717410136654465775398380504050713431510040290616746349770192135954509873016952744963724419447287308793632441726705315350398091958717323
3387180424869166099146807746114734937590251735479285413017726127094506531879753251458719940050750466580932913029511888707020983362581452187409233134923725
[ [ 3.239232063293457, -3.9273600578308105, 0 ], [ 3.239232063293457, 3.9273600578308105, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.4116350412368774, -0.8797529935836792, 3.8673150539398193 ], [ 1.453840970993042, -0.927839994430542, 9.013696670532227 ], [ 3.117863893508911, 1.0569779872894287, 3.961350917816162 ], [ 3.172816038131714, 1.112954020500183, 9.024643898010254 ], [ 3.2894859313964844, -2.909538984298706, 3.906709909439087 ], [ 3.302743911743164, -2.8822500705718994, 9.069193840026855 ], [ 5.047842025756836, -0.8338119983673096, 3.811851978302002 ], [ 4.957433223724365, -0.8616780042648315, 9.1107759475708 ], [ 1.488953948020935, 0.823773980140686, 1.3139020204544067 ], [ 1.4135459661483765, 0.6597279906272888, 6.447917938232422 ], [ 3.204195976257324, 2.948693037033081, 1.262179970741272 ], [ 3.2472410202026367, 2.884542942047119, 6.459348201751709 ], [ 3.30657696723938, -1.1050100326538086, 1.2604949474334717 ], [ 3.37243390083313, -1.0285910367965698, 6.446889877319336 ], [ 4.995622158050537, 0.8870319724082947, 1.3210680484771729 ], [ 5.045494079589844, 1.0547699928283691, 6.478179931640625 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_elastic_B222_dist03_3_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1056582239833105642439672
10565822398331056424396722591212586679158903257593932767176541416751336314052432099035502427630722961484806484161293864318966959235707036605849786288728962
2025-04-16T21:21:56
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-124.959694
[ [ -0.35086682438850403, 0.1787942349910736, 0.4588813781738281 ], [ 0.2500048577785492, 0.6173151731491089, 0.08122832328081131 ], [ -0.07297029346227646, 0.09899693727493286, -1.0084692239761353 ], [ 0.44620439410209656, 0.5271711349487305, 0.0854974091053009 ], [ 0.18273724615573883, 0.25887569785118103, 1.3897578716278076 ], [ -0.5071385502815247, 0.1293518841266632, 0.17826229333877563 ], [ 0.010230699554085732, 0.37583407759666443, 0.04560844972729683 ], [ -0.35580870509147644, 0.03179826959967613, -0.07928583025932312 ], [ -1.284519076347351, -0.5729911923408508, 0.2175334244966507 ], [ 0.41742852330207825, 1.3780550956726074, 0.12353423237800598 ], [ 1.0389351844787598, 0.07795927673578262, -0.10860131680965424 ], [ -0.17952726781368256, -1.6293317079544067, -0.2987233102321625 ], [ 0.24438659846782684, -0.13616536557674408, -0.7058650851249695 ], [ -0.7493134140968323, -0.34396302700042725, 0.34529852867126465 ], [ 0.48257899284362793, -0.060066480189561844, -0.1793096959590912 ], [ 0.4275434911251068, -0.9316098093986511, -0.5452683568000793 ] ]
[ [ -29.973285675048828, -0.4053010046482086, 1.663962960243225 ], [ -0.4053010046482086, -38.108524322509766, -1.1079339981079102 ], [ 1.663962960243225, -1.1079339981079102, -31.52082061767578 ] ]
true
null
null
null
null
null
1.66619
0.914069
null
CO_4888264650765728977870902
4888264650765728977870902611150825840235703650850786305389250311974220905312642924773126500781517784524604061703050099160266258144584353351007110503471380
4436678347264947379584766348576041343057463015768461478484419510799326449388987834760503919744264935486918875295519811188689441390195296277089597124784983
[ [ 3.239232063293457, -7.293667793273926, 0 ], [ 3.239232063293457, 7.293667793273926, 0 ], [ 0, 0, 10.344440460205078 ] ]
[ [ 1.8727459907531738, -1.0161499977111816, 3.4956419467926025 ], [ 1.7164219617843628, -1.9643620252609253, 9.149483680725098 ], [ 2.7703940868377686, 2.4026410579681396, 4.418440818786621 ], [ 3.217276096343994, 2.6355860233306885, 9.353507995605469 ], [ 2.8916869163513184, -4.8511481285095215, 3.4172799587249756 ], [ 3.3817501068115234, -4.648299217224121, 8.740008354187012 ], [ 5.126245021820068, -0.8892949819564819, 3.902679920196533 ], [ 5.302647113800049, -1.0777289867401123, 8.914118766784668 ], [ 1.734807014465332, 1.5314240455627441, 1.2700589895248413 ], [ 0.9459109902381897, 0.23047100007534027, 6.453989028930664 ], [ 3.08911395072937, 4.356545925140381, 1.6106200218200684 ], [ 3.6710100173950195, 5.04597282409668, 6.351946830749512 ], [ 3.3423409461975098, -2.492938995361328, 1.4074289798736572 ], [ 3.7414491176605225, -2.305717945098877, 6.06355619430542 ], [ 4.523855209350586, 0.9086380004882812, 1.4412180185317993 ], [ 4.500070095062256, 2.134361982345581, 6.765541076660156 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_elastic_B222_dist03_2_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4607624927349934502444232
4607624927349934502444232586574653170051566887636160091660931109130608502388662974260102343291712920056591460860286829286463234103861737364153284731680592
2025-04-16T16:07:25
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-134.323944
[ [ -0.7059705853462219, 0.22947023808956146, 0.6180331110954285 ], [ 0.36062851548194885, 0.16303947567939758, -0.0019932501018047333 ], [ 0.45047828555107117, 0.17973153293132782, -1.239701271057129 ], [ 0.2926163375377655, -0.5130451917648315, 0.5334800481796265 ], [ 0.17629170417785645, -0.40704214572906494, 0.006082819774746895 ], [ -0.25170713663101196, 0.5038773417472839, -0.8387408256530762 ], [ -0.03182779997587204, -1.2541424036026, -0.6263540983200073 ], [ -0.6615849733352661, -0.9219300150871277, 0.3375069499015808 ], [ -0.7011001706123352, 0.26761794090270996, 0.6752554774284363 ], [ -0.3159521222114563, -0.6030277013778687, 0.46487510204315186 ], [ 0.09122133255004883, 0.8430488705635071, -0.048128899186849594 ], [ 0.7128439545631409, 0.05890614911913872, -0.02148292027413845 ], [ 0.03826681151986122, -0.15998627245426178, -0.3794806897640228 ], [ -1.1100459098815918, 1.061995506286621, 0.8201528191566467 ], [ 0.7688997387886047, 0.34665319323539734, -0.0652528777718544 ], [ 0.886929988861084, 0.20485372841358185, -0.23414811491966248 ] ]
[ [ -5.232524871826172, 1.2550760507583618, -0.5636559724807739 ], [ 1.2550760507583618, 3.7015910148620605, 0.8579720258712769 ], [ -0.5636559724807739, 0.8579720258712769, 0.5639410018920898 ] ]
true
null
null
null
null
null
1.741461
0.929285
null
CO_1072448366243920890874508
10724483662439208908745083677539578206313991245102571775556859938114984771076568449700568057962410797329527760574887635945686189110849721548235232641777764
12537036555320702318804873060985659085157253480018283673819835136642058807060884636622154715677004921060301615677221119699462435806948053526923840267197565
[ [ 3.239232063293457, -5.610514163970947, 0 ], [ 3.239232063293457, 5.610514163970947, 0 ], [ -3.103332042694092, 0, 10.344440460205078 ] ]
[ [ 1.742887020111084, -0.8685449957847595, 3.7081079483032227 ], [ 1.8025380373001099, -1.0442980527877808, 9.002809524536133 ], [ 2.923280954360962, 2.1669859886169434, 4.180903911590576 ], [ -0.118756003677845, -3.5721099376678467, 9.003252029418945 ], [ 3.047545909881592, -3.606015920639038, 3.8135108947753906 ], [ 0.1576869934797287, 1.7613290548324585, 9.1419038772583 ], [ 4.836181163787842, -0.4563559889793396, 4.07167387008667 ], [ -1.440161943435669, -0.7246360182762146, 8.997407913208008 ], [ 1.588547945022583, 0.718163013458252, 1.1574089527130127 ], [ 1.6067880392074585, 0.8355929851531982, 6.365265846252441 ], [ 3.2299280166625977, 3.366365909576416, 1.3438600301742554 ], [ 0.01511599961668253, -1.6924560070037842, 6.502830982208252 ], [ 3.23380708694458, -2.0396389961242676, 1.282500982284546 ], [ 0.40986600518226624, 3.4718620777130127, 6.272416114807129 ], [ 4.691164970397949, 0.5958679914474487, 1.3021290302276611 ], [ 1.4266810417175293, -4.522625923156738, 6.609537124633789 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_0_mp-131_elastic_B222_dist03_11_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_4607723000816747418876784
4607723000816747418876784612641132843749666147953260504489964903835165141035832037518313473214399494655235133742616135135378372157156306924039934756155996
2025-04-16T21:28:46
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-260.484711
[ [ 2.0201199054718018, 0.5334370732307434, 0.2825232744216919 ], [ 1.7372195720672607, 0.7918261289596558, -0.2694716155529022 ], [ 2.4050307273864746, 0.93268221616745, -0.4233831763267517 ], [ 2.3585853576660156, 0.793287456035614, 0.3006581664085388 ], [ -0.17378874123096466, 0.36858034133911133, 0.2628076672554016 ], [ -0.7312902808189392, -0.28422367572784424, 0.10487004369497299 ], [ -0.27502933144569397, -0.09198509156703949, -0.09949593991041183 ], [ 0.25652679800987244, 0.38897258043289185, -0.14744120836257935 ], [ 2.3760828971862793, 1.3015564680099487, 0.18365317583084106 ], [ 2.4881999492645264, 1.324501872062683, -0.22320832312107086 ], [ 1.9164505004882812, 1.3766371011734009, 0.0016812599496915936 ], [ 1.5383104085922241, 0.8485238552093506, 0.022314760833978653 ], [ -0.4957641065120697, 0.4029143154621124, -0.0516556091606617 ], [ -0.4421147406101227, 0.06409897655248642, 0.22524873912334442 ], [ -0.4783833920955658, 0.04523219168186188, 0.23841160535812378 ], [ 0.20986376702785492, -0.5758892893791199, -0.5370617508888245 ], [ 0.1471506953239441, 0.29721149802207947, 0.5285433530807495 ], [ 0.20630338788032532, 0.8005132675170898, -0.3090996742248535 ], [ 0.44593921303749084, 0.2290232628583908, -0.24397124350070953 ], [ -0.34768763184547424, 0.47283801436424255, -0.3291676938533783 ], [ -1.2877496480941772, -0.6160908937454224, -0.07328134775161743 ], [ -1.1204694509506226, -1.0590766668319702, 0.015232699923217297 ], [ -2.4272985458374023, -0.9821022152900696, 0.31747257709503174 ], [ -2.451627254486084, -0.7923745512962341, 0.11503344029188156 ], [ 0.5301728248596191, -0.30354347825050354, 0.32637104392051697 ], [ -0.17934073507785797, -0.6326344013214111, 0.3840821385383606 ], [ -0.09000837802886963, -0.6600754857063293, 0.06388846039772034 ], [ 0.172522634267807, -0.23342500627040863, -0.06728495657444 ], [ -2.1685259342193604, -1.2698842287063599, -0.28387290239334106 ], [ -1.5034009218215942, -0.9469997882843018, -0.05825990065932274 ], [ -2.2084197998046875, -1.3089368343353271, -0.21106313169002533 ], [ -2.4277427196502686, -1.2142788171768188, -0.04533053934574127 ] ]
[ [ 49.769775390625, 16.92135238647461, 0.04261999949812889 ], [ 16.921350479125977, -7.273585796356201, 0.07205399870872498 ], [ 0.04261999949812889, 0.07205499708652496, -10.486167907714844 ] ]
true
null
null
null
null
null
2.82759
1.447649
null
CO_1079351727154939356109206
10793517271549393561092068140237685565050804929188080306265835838671822737371167778619859799504170344094060042806951441709874696295007243234896083474555267
11996797628723954430962813007777053550927255285285936851741886357779444889810758638323840545154439114516814129627753696538243456832641171069585075216650679
[ [ 9.073596000671387, 2.722079038619995, 0 ], [ 0, 9.073596000671387, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 0.061802998185157776, 0.07513000071048737, 9.033611297607422 ], [ 0.13520899415016174, 9.049424171447754, 4.536664009094238 ], [ 9.053380012512207, 7.380248069763184, 0.0450889989733696 ], [ 0.04799700155854225, 4.613247871398926, 4.574575901031494 ], [ 4.567232131958008, 9.037150382995605, 9.053659439086914 ], [ 4.601975917816162, 9.14337158203125, 4.503003120422363 ], [ 4.567531108856201, 4.572288990020752, 0.007569999899715185 ], [ 4.454312801361084, 4.488495826721191, 4.5721940994262695 ], [ 9.066760063171387, 4.998072147369385, 2.2585599422454834 ], [ 0.006490999832749367, 2.125659942626953, 6.8151350021362305 ], [ 0.03926499933004379, 6.795691013336182, 2.306723117828369 ], [ 0.1283780038356781, 6.874283790588379, 6.797898769378662 ], [ 4.579714775085449, 2.2164969444274902, 2.219676971435547 ], [ 4.584394931793213, 2.245131015777588, 6.803472995758057 ], [ 4.600849151611328, 6.766788005828857, 2.2530150413513184 ], [ 4.485352993011475, 6.929101943969727, 6.878911018371582 ], [ 2.2824349403381348, 9.031441688537598, 2.1167209148406982 ], [ 2.267543077468872, 8.97218132019043, 6.881786823272705 ], [ 2.177670955657959, 4.487717151641846, 2.28656005859375 ], [ 2.356544017791748, 4.434374809265137, 6.87418794631958 ], [ 6.673277854919434, 9.021355628967285, 2.2869720458984375 ], [ 6.71884298324585, 9.112028121948242, 6.803276062011719 ], [ 6.755524158477783, 4.443918228149414, 2.2642109394073486 ], [ 6.699490070343018, 4.5894060134887695, 6.74594783782959 ], [ 2.1473209857940674, 2.350637912750244, 9.027929306030273 ], [ 2.301548957824707, 2.320369005203247, 4.448864936828613 ], [ 2.3073160648345947, 6.827277183532715, 0.031060999259352684 ], [ 2.2977659702301025, 6.83079195022583, 4.525597095489502 ], [ 6.776677131652832, 2.2581980228424072, 0.032517001032829285 ], [ 6.7318291664123535, 2.2710349559783936, 4.566177845001221 ], [ 6.767176151275635, 6.765354156494141, 0.031943999230861664 ], [ 6.788735866546631, 6.815813064575195, 4.520425796508789 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_2_mp-8635_elastic_B222_dist03_6_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_4610472676999442079303584
4610472676999442079303584958803555551046589370808394975149009694902363366190645011620082019255940727734807071367417737917241350979604462202482824291101670
2025-04-16T17:07:30
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-231.936188
[ [ -0.05162392184138298, -3.928237199783325, 0.08029519766569138 ], [ -0.12956644594669342, -4.041044235229492, 0.03264027088880539 ], [ 0.012844759970903397, -0.943769097328186, 0.037995241582393646 ], [ -0.19445839524269104, -0.6716616153717041, 0.05003643035888672 ], [ -0.04386645928025246, -3.9968817234039307, -0.09577333927154541 ], [ -0.21350477635860443, -4.151597499847412, 0.27873921394348145 ], [ 0.12371289730072021, -0.8372581005096436, 0.00942584965378046 ], [ 0.013518759980797768, -0.8320271968841553, 0.15677210688591003 ], [ -0.011255759745836258, 0.7967836260795593, -0.17995527386665344 ], [ -0.16592273116111755, 0.8158109784126282, -0.007510900031775236 ], [ -0.07951304316520691, 3.9879133701324463, 0.04963891953229904 ], [ 0.18946540355682373, 3.9937517642974854, -0.16423697769641876 ], [ 0.08992782980203629, 0.8598973751068115, -0.09308043867349625 ], [ 0.12501311302185059, 0.7120265960693359, -0.12696342170238495 ], [ 0.062128208577632904, 4.121065139770508, -0.08058375120162964 ], [ -0.21404463052749634, 4.001454830169678, -0.08978001773357391 ], [ 0.04267767816781998, -4.111936569213867, 0.0855783000588417 ], [ 0.27479055523872375, -4.145381450653076, 0.1922539919614792 ], [ 0.030630920082330704, -0.687541127204895, 0.25212109088897705 ], [ -0.006339120212942362, -0.42745736241340637, 0.16995209455490112 ], [ 0.12868903577327728, -3.9177803993225098, -0.010916059836745262 ], [ -0.13171090185642242, -3.9429683685302734, -0.0912582129240036 ], [ 0.03382321819663048, -0.537481427192688, -0.1920725405216217 ], [ 0.11153200268745422, -0.8906006813049316, 0.010923580266535282 ], [ -0.07080349326133728, 0.6408930420875549, -0.1316681057214737 ], [ -0.01435322966426611, 0.7146729826927185, -0.21235577762126923 ], [ -0.09139400720596313, 4.0701093673706055, -0.17169451713562012 ], [ -0.020613890141248703, 4.126070022583008, -0.056064050644636154 ], [ 0.00114180997479707, 0.6940990686416626, 0.08631090819835663 ], [ 0.2137184739112854, 0.6371848583221436, 0.12788313627243042 ], [ -0.04164230823516846, 3.9241442680358887, 0.19041000306606293 ], [ 0.027012739330530167, 3.9677963256835938, -0.10706938058137894 ] ]
[ [ 190.3144989013672, -0.12033899873495102, -0.035585999488830566 ], [ -0.12033899873495102, 152.23121643066406, 0.1278270035982132 ], [ -0.035585999488830566, 0.1278270035982132, 190.1811981201172 ] ]
true
null
null
null
null
null
4.166418
2.391806
null
CO_1054213565825449904913284
10542135658254499049132848637538941865025355938204825904356169911071804425624209349372427027326091035095527492377243420085859297097751586941897038823481657
145143902641437121531948910496044557423761631336096970406676607752981964754163086130827966273543335353780131786843447142902264589973574764365431431160224
[ [ 9.073596000671387, 0, 0 ], [ 0, 6.351517200469971, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 0.006031000055372715, 1.3137470483779907, 9.068455696105957 ], [ 0.006353999953716993, 1.3099180459976196, 4.542777061462402 ], [ 9.071208953857422, 4.271843910217285, 0.004294999875128269 ], [ 0.036733001470565796, 4.244731903076172, 4.535904884338379 ], [ 4.547440052032471, 1.3046419620513916, 0.012035000137984753 ], [ 4.582883834838867, 1.3284159898757935, 4.513998031616211 ], [ 4.533744812011719, 4.259471893310547, 9.07155990600586 ], [ 4.535830020904541, 4.267327785491943, 4.531829833984375 ], [ 9.054490089416504, 2.538938045501709, 2.2883949279785156 ], [ 0.012768999673426151, 2.565398931503296, 6.8031110763549805 ], [ 9.07111644744873, 5.500576019287109, 2.266737937927246 ], [ 9.05038833618164, 5.487837791442871, 6.8221588134765625 ], [ 4.520206928253174, 2.5439679622650146, 2.2630889415740967 ], [ 4.515373229980469, 2.544326066970825, 6.82110595703125 ], [ 4.523932933807373, 5.4710187911987305, 2.275182008743286 ], [ 4.554380893707275, 5.518001079559326, 6.809660911560059 ], [ 2.2508978843688965, 1.286242961883545, 2.263566017150879 ], [ 2.229224920272827, 1.2747600078582764, 6.785374164581299 ], [ 2.2470409870147705, 4.215639114379883, 2.2393219470977783 ], [ 2.281888961791992, 4.21081018447876, 6.799652099609375 ], [ 6.781342029571533, 1.259431004524231, 2.257941961288452 ], [ 6.823616027832031, 1.303001046180725, 6.820915222167969 ], [ 6.80353307723999, 4.214810848236084, 2.292344093322754 ], [ 6.776772975921631, 4.247042179107666, 6.795299053192139 ], [ 2.270371913909912, 2.5735421180725098, 9.071930885314941 ], [ 2.2918670177459717, 2.5583200454711914, 4.544227123260498 ], [ 2.2779629230499268, 5.5229902267456055, 9.07251262664795 ], [ 2.2765450477600098, 5.5045390129089355, 4.533006191253662 ], [ 6.8096089363098145, 2.5891799926757812, 0.0013859999598935246 ], [ 6.798297882080078, 2.5891900062561035, 4.529272079467773 ], [ 6.80682897567749, 5.530073165893555, 9.068906784057617 ], [ 6.828854084014893, 5.533413887023926, 4.545176982879639 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_2_mp-8635_elastic_B222_dist03_3_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_4610690205269987743852055
4610690205269987743852055831510861368326704601637971469123306785433060851368342701061643142332520020961781765741175310767705358004662836200922832152349439
2025-04-16T21:21:36
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-259.915619
[ [ 2.3694632053375244, 0.7076898217201233, 0.21808132529258728 ], [ 2.0552384853363037, 0.8782006502151489, -0.23545968532562256 ], [ 2.6950249671936035, 1.0739550590515137, -0.35070300102233887 ], [ 2.633042812347412, 0.9294811487197876, 0.2441350370645523 ], [ -0.15410126745700836, 0.30147480964660645, 0.19907188415527344 ], [ -0.564197838306427, -0.19690193235874176, 0.0755200907588005 ], [ -0.24307337403297424, -0.05559379979968071, -0.08119290322065353 ], [ 0.1771506816148758, 0.3329482078552246, -0.11384452134370804 ], [ 2.685563802719116, 1.3595423698425293, 0.15856845676898956 ], [ 2.7850100994110107, 1.3427859544754028, -0.14992831647396088 ], [ 2.221562385559082, 1.415571689605713, -0.00997604988515377 ], [ 1.8911234140396118, 0.9729483127593994, 0.027260849252343178 ], [ -0.4010663628578186, 0.3354772925376892, -0.04229871183633804 ], [ -0.35634875297546387, 0.06242254003882408, 0.17313742637634277 ], [ -0.3927648067474365, 0.06162839010357857, 0.18578121066093445 ], [ 0.1371598243713379, -0.42402184009552, -0.4232485592365265 ], [ 0.1236497163772583, 0.21937774121761322, 0.4135534167289734 ], [ 0.17110811173915863, 0.6130661368370056, -0.2518565356731415 ], [ 0.38789743185043335, 0.15602566301822662, -0.18335342407226562 ], [ -0.2562972903251648, 0.3649783730506897, -0.256473183631897 ], [ -1.729948878288269, -0.739338219165802, -0.05430657044053078 ], [ -1.561414361000061, -1.107179880142212, 0.017861170694231987 ], [ -2.744781970977783, -1.1065703630447388, 0.25463271141052246 ], [ -2.7533085346221924, -0.8765808939933777, 0.08698520064353943 ], [ 0.4594484269618988, -0.272661417722702, 0.24798348546028137 ], [ -0.11705029755830765, -0.5347681045532227, 0.3128494322299957 ], [ -0.052409738302230835, -0.5320606231689453, 0.052708700299263 ], [ 0.14443890750408173, -0.20547474920749664, -0.04731227084994316 ], [ -2.4978950023651123, -1.3600350618362427, -0.1970672756433487 ], [ -1.8852943181991577, -1.0578685998916626, -0.056220509111881256 ], [ -2.5447070598602295, -1.372641921043396, -0.1766321212053299 ], [ -2.6819770336151123, -1.2860264778137207, -0.038373369723558426 ] ]
[ [ 52.25509262084961, 18.10744285583496, 0.06835199892520905 ], [ 18.10744285583496, -7.811524868011475, 0.040408000349998474 ], [ 0.06835199892520905, 0.040408000349998474, -11.89068603515625 ] ]
true
null
null
null
null
null
3.095454
1.551582
null
CO_5225866787271515822825669
5225866787271515822825669894755581515023393971184311179252685190934898406585555802553638293123438981505345859519102392967221945595877197018850412455313570
1545612397834897641314484110506003750834123631539388883267732913385122782593992982734975614647142651081284814764848346952519289832052544102909483367181721
[ [ 9.073596000671387, 2.722079038619995, 0 ], [ 0, 9.073596000671387, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 0.041579000651836395, 0.05726100131869316, 9.041318893432617 ], [ 0.10077299922704697, 9.051563262939453, 4.537238121032715 ], [ 9.049199104309082, 7.352029800415039, 0.036660000681877136 ], [ 0.02999899908900261, 4.5945940017700195, 4.566275119781494 ], [ 4.56142520904541, 9.043903350830078, 9.057308197021484 ], [ 4.589931964874268, 9.129471778869629, 4.509765148162842 ], [ 4.561868190765381, 4.565107822418213, 0.0061980001628398895 ], [ 4.470895767211914, 4.497592926025391, 4.565194129943848 ], [ 9.059846878051758, 4.992531776428223, 2.2602078914642334 ], [ 9.070183753967285, 4.873057842254639, 6.813405990600586 ], [ 0.024082999676465988, 6.793532848358154, 2.29891300201416 ], [ 0.09572199732065201, 6.857062816619873, 6.799322128295898 ], [ 4.571890830993652, 2.2263400554656982, 2.229757070541382 ], [ 4.57551908493042, 2.2497260570526123, 6.803441047668457 ], [ 4.58868408203125, 6.774470806121826, 2.255748987197876 ], [ 4.495676040649414, 6.904615879058838, 6.864762783050537 ], [ 2.279215097427368, 9.039615631103516, 2.146872043609619 ], [ 2.267261028289795, 8.991612434387207, 6.866673946380615 ], [ 2.1952900886535645, 4.497463226318359, 2.2832419872283936 ], [ 2.338989019393921, 4.454566955566406, 6.860621929168701 ], [ 6.706350803375244, 9.034578323364258, 2.2832789421081543 ], [ 6.742150783538818, 9.10750675201416, 6.803625106811523 ], [ 6.774158954620361, 4.466362953186035, 2.264492988586426 ], [ 6.729626178741455, 4.581455230712891, 6.757901191711426 ], [ 2.170983076095581, 2.3344619274139404, 9.036741256713867 ], [ 2.2949368953704834, 2.3109889030456543, 4.466166973114014 ], [ 2.299391984939575, 6.823978900909424, 0.0245789997279644 ], [ 2.291356086730957, 6.826058864593506, 4.5279860496521 ], [ 6.790378093719482, 2.2642951011657715, 0.026264000684022903 ], [ 6.753232955932617, 2.2737700939178467, 4.560300827026367 ], [ 6.782958030700684, 6.777535915374756, 0.025803999975323677 ], [ 6.800384044647217, 6.817444801330566, 4.5238728523254395 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_2_mp-8635_elastic_B222_dist03_6_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_6922568494354637749731581.json
null
{"materials-project-id": "mp-8635", "hash": "6922568494354637749731581470953761313340227251007968132409271298971738123971635607980429761926291238531556788585504056995350153047893169587863587413924336", "id": "MD_6922568494354637749731581"}
{"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_4619974440143158526571544
4619974440143158526571544012454229261541774315359416404080658809110118577432395434106289742349230891372477005862747541495910661169345389699835941616499902
2025-04-16T17:55:33
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-256.191803
[ [ -0.4541626274585724, -1.8321762084960938, 0.6606453657150269 ], [ -0.7304868102073669, -0.03998915106058121, -0.14447666704654694 ], [ 0.528984546661377, 0.5172969102859497, 0.10586588084697723 ], [ -0.37131667137145996, -0.34583497047424316, 0.9224816560745239 ], [ -0.9552445411682129, -1.1613173484802246, 2.010803461074829 ], [ 2.26407527923584, -1.4488916397094727, 0.17335611581802368 ], [ 0.6411187052726746, 0.7754124402999878, 0.6735847592353821 ], [ 0.8842023611068726, -0.8357614278793335, -0.3108424246311188 ], [ -1.4550271034240723, -0.8908856511116028, 0.046705909073352814 ], [ -0.6099646687507629, 0.20110201835632324, 1.440861463546753 ], [ 0.41201797127723694, -1.5301368236541748, 0.5598529577255249 ], [ -0.8735896348953247, 0.7162873148918152, -1.077649474143982 ], [ 1.4215949773788452, 1.4833672046661377, 0.3836003541946411 ], [ -0.8468559980392456, 0.592043936252594, -1.358457326889038 ], [ -1.0917471647262573, 0.846405029296875, -1.1919550895690918 ], [ 1.1675763130187988, -1.5025644302368164, 0.165846586227417 ], [ -0.8017536401748657, -0.5107596516609192, 1.2803927659988403 ], [ 0.3935765326023102, 2.147706985473633, -0.6272684335708618 ], [ -0.42631879448890686, -0.21968156099319458, 0.07166655361652374 ], [ -0.5874606966972351, 2.416654109954834, -2.5399224758148193 ], [ -0.2887355089187622, 1.0517009496688843, -0.029935330152511597 ], [ 1.5059869289398193, 1.6800522804260254, -0.40370526909828186 ], [ 0.6964893937110901, -0.6785025596618652, 1.1470972299575806 ], [ 1.4664057493209839, 0.039681609719991684, -1.1376702785491943 ], [ 3.164445638656616, 0.9881350994110107, 1.4531196355819702 ], [ 0.24019943177700043, -0.9336510300636292, -1.9292298555374146 ], [ -0.3715776801109314, -1.1518044471740723, 0.9697366952896118 ], [ -0.3591938614845276, -0.43839845061302185, 0.3079719841480255 ], [ -0.36353689432144165, -0.7182400822639465, -0.4669961929321289 ], [ -1.87126886844635, -0.13526548445224762, 0.5910930037498474 ], [ -1.0711987018585205, 0.9714681506156921, -1.224851131439209 ], [ -1.255927324295044, -0.05272220820188522, -0.519991397857666 ] ]
[ [ 33.20857238769531, -1.5467469692230225, -2.69242000579834 ], [ -1.5467469692230225, 14.314861297607422, -0.7568410038948059 ], [ -2.69242000579834, -0.7568410038948059, 30.78121566772461 ] ]
true
null
null
null
null
null
3.619625
1.720292
null
CO_9696370654213552817959246
9696370654213552817959246205130429906922823303383713264190061351558402052358469771393036141319416458037990522438613372031618345014507953061003731299570005
7080562790086804071269124379186673296619464730329538458424625446038270955524641117207989816340220490386953053571859218820347308377109906145866968460133535
[ [ 9.473112106323242, 0, 0 ], [ -2.607279062271118, 8.690929412841797, 0 ], [ 0, 0, 9.073596000671387 ] ]
[ [ 1.4151370525360107, 8.219870567321777, 8.982501983642578 ], [ -0.9298009872436523, 8.55010986328125, 7.063653945922852 ], [ -0.04043399915099144, 3.4752559661865234, 2.1883480548858643 ], [ 1.8473620414733887, 4.874508857727051, 4.185673236846924 ], [ 8.257004737854004, 2.6829171180725098, 8.67919635772705 ], [ 5.5294671058654785, 1.5953060388565063, 4.700055122375488 ], [ 5.4217848777771, 4.386033058166504, 0.6715599894523621 ], [ 4.7157697677612305, 4.968593120574951, 4.941366195678711 ], [ 1.6839159727096558, 1.156986951828003, 1.1880730390548706 ], [ 3.3824949264526367, 2.0626769065856934, 5.819231033325195 ], [ 0.7322490215301514, 8.659086227416992, 3.3918769359588623 ], [ 0.07885400205850601, 5.52138090133667, 8.39132308959961 ], [ 6.6351118087768555, 3.481898069381714, 3.2135510444641113 ], [ 6.1187028884887695, 3.641824960708618, 7.254109859466553 ], [ 3.7027080059051514, 7.060074806213379, 3.3622989654541016 ], [ 5.369294166564941, 8.002269744873047, 5.581162929534912 ], [ 4.421685218811035, 7.5538740158081055, 0.6112300157546997 ], [ 6.2353057861328125, 0.30796098709106445, 7.665410041809082 ], [ 2.499116897583008, 4.929327964782715, 1.0598640441894531 ], [ 3.3695149421691895, 2.693718910217285, 3.2418038845062256 ], [ 8.29714298248291, 0.6590999960899353, 2.639349937438965 ], [ 7.988306999206543, 2.000580072402954, 5.855524063110352 ], [ 6.481819152832031, 6.610290050506592, 2.5856239795684814 ], [ 6.717328071594238, 6.943848133087158, 8.671502113342285 ], [ 3.3148961067199707, 2.2069520950317383, 8.391631126403809 ], [ 5.419249057769775, 1.5145870447158813, 1.684810996055603 ], [ 3.656196117401123, 5.86336088180542, 7.3064961433410645 ], [ 1.9206490516662598, 7.671946048736572, 5.814725875854492 ], [ -0.04793599992990494, 6.533839225769043, 1.987583041191101 ], [ -0.47184300422668457, 6.02654504776001, 4.992420196533203 ], [ 1.2160489559173584, 3.1013119220733643, 7.623158931732178 ], [ 0.9998760223388672, 1.3133859634399414, 4.506008148193359 ] ]
[ true, true, true ]
Zr32
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
32
1
0
[ 0, 0, 0 ]
[ "Zr_iter3_2_mp-8635_elastic_B222_dist03_7_2200_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6333/MD_6368844128943499733756333.json
null
{"materials-project-id": "mp-8635", "temperature": 2200, "hash": "6368844128943499733756333101111721534960237233866661979683191622443084695701203839061082608343871157325857881060804296687654960226166907970877836135814117", "id": "MD_6368844128943499733756333"}
{"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_1057915462971903580700296
10579154629719035807002960782911439794294438757161504192202223161877689995818344276779423648092541957816272544889264647712085389946472895726180123226346981
2025-04-16T18:27:12
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-91.829742
[ [ 0.25037509202957153, -0.08927702903747559, -1.0507676601409912 ], [ -0.4941195845603943, 0.3129250109195709, -1.9495652914047241 ], [ -0.904301643371582, 0.8958326578140259, -0.9675805568695068 ], [ 0.972538948059082, -0.744788408279419, -1.103655457496643 ], [ -0.4871385097503662, 0.028481680899858475, -0.8581530451774597 ], [ 0.2453344762325287, 0.2623608410358429, -1.5719479322433472 ], [ 0.3687398135662079, 1.246607780456543, -0.7335166335105896 ], [ -0.42228758335113525, -0.9065905809402466, -0.8672000169754028 ], [ 0.6122865676879883, 0.15174013376235962, 1.6211079359054565 ], [ -0.5836975574493408, -0.36766278743743896, 0.8977598547935486 ], [ -0.20103764533996582, -0.9988127946853638, 1.9687066078186035 ], [ 0.2128456085920334, 0.7099565267562866, 1.183620810508728 ], [ -0.3589121997356415, -0.12007232755422592, 0.661567211151123 ], [ 0.8465820550918579, -0.1767064929008484, 0.08362943679094315 ], [ 1.0145244598388672, -1.2458446025848389, 1.3743412494659424 ], [ -1.0716726779937744, 1.0418144464492798, 1.3116055727005005 ] ]
[ [ 75.44271087646484, 2.645404100418091, 0.6354359984397888 ], [ 2.645404100418091, 80.94129943847656, 0.889769971370697 ], [ 0.6354359984397888, 0.889769971370697, 215.27960205078125 ] ]
true
null
null
null
null
null
2.21672
1.500114
null
CO_1118313225064048913774136
11183132250640489137741367393057620760396802628303576886691055169948084124994677682570026749790631486727968693214981478765456748122171556393027925165163626
3476433001006350594406208278901158992825195563578140139143931116126214607585716440287904186865139704687783402363148942549516902527603077163185986946409977
[ [ 3.239232063293457, -5.610514163970947, 0 ], [ 3.239232063293457, 5.610514163970947, 0 ], [ 0, 0, 7.241107940673828 ] ]
[ [ 1.6221840381622314, -0.9453510046005249, 4.403849124908447 ], [ 1.5954469442367554, -0.9423040151596069, 2.270716905593872 ], [ 3.0681209564208984, 2.003575086593628, 4.529409885406494 ], [ 3.3872299194335938, 1.738502025604248, 2.423508882522583 ], [ 3.164433002471924, -3.8712220191955566, 4.470736026763916 ], [ 3.295862913131714, -3.6648409366607666, 2.340941905975342 ], [ 5.006532192230225, -0.7074959874153137, 4.590548992156982 ], [ 4.734752178192139, -1.1226730346679688, 2.474694013595581 ], [ 1.7075730562210083, 1.0176039934158325, 0.7501569986343384 ], [ 1.5559959411621094, 0.8669779896736145, 5.869950771331787 ], [ 3.169153928756714, 3.6364200115203857, 0.8362709879875183 ], [ 3.318437099456787, 3.84116792678833, 5.96143913269043 ], [ 3.157010078430176, -1.8542619943618774, 0.5046960115432739 ], [ 3.3480749130249023, -1.8877739906311035, 5.573563098907471 ], [ 5.009867191314697, 0.7550439834594727, 0.8228849768638611 ], [ 4.687049865722656, 1.136631965637207, 5.967719078063965 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T550_0_mp-131_elastic_B222_dist03_5_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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_1018007140586845439594426
10180071405868454395944260148882483229160231232395739655929638815132959623517717593840278596418495141603078338780231260198703641843205736290465348418397650
2025-04-16T15:44:22
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-59.706936
[ [ -0.004268660210072994, -0.060283880680799484, -0.6589514017105103 ], [ -0.4972377419471741, 0.2585088014602661, 0.45425987243652344 ], [ 0.32700908184051514, -0.23375831544399261, -0.49707552790641785 ], [ 0.28818923234939575, -0.30564263463020325, 0.811229407787323 ], [ -0.35295167565345764, 0.2845257520675659, -0.8539711833000183 ], [ -0.27946043014526367, -0.5438050031661987, 0.5541540384292603 ], [ -0.12314998358488083, 0.1540079563856125, -0.5159698128700256 ], [ 0.64192795753479, 0.44680488109588623, 0.7061271667480469 ] ]
[ [ 0.6430870294570923, -0.03427800163626671, 0.5955600142478943 ], [ -0.03427800163626671, 0.6877480149269104, -0.4495840072631836 ], [ 0.5955600142478943, -0.4495840072631836, -9.527385711669922 ] ]
true
null
null
null
null
null
1.053718
0.791755
null
CO_2832653535397422518729197
2832653535397422518729197642507677340893395685337296958593837814359915457338795286423520276915989554577684882961285552761136813874880415922612288578870610
2407361264626428753226679290027420095643732207698333061152804447886248085519916125867146166190922325629399856434582342212230348286666331515513477362525465
[ [ 3.011323928833008, -5.215765953063965, 0 ], [ 3.011323928833008, 5.215765953063965, 0 ], [ 0, 0, 7.896298885345459 ] ]
[ [ 3.0122570991516113, -5.18168306350708, 7.837896823883057 ], [ 0.07851199805736542, -0.06860099732875824, 3.044719934463501 ], [ 4.431629180908203, -2.5296859741210938, 0.034749001264572144 ], [ 4.502748966217041, -2.5753090381622314, 3.0821409225463867 ], [ 4.5407562255859375, 2.5452029705047607, 7.858038902282715 ], [ 1.5685030221939087, -2.5600171089172363, 3.0079779624938965 ], [ 3.0369460582733154, 0.013755000196397305, 7.889970779418945 ], [ 2.919240951538086, -0.07519300282001495, 3.0815539360046387 ] ]
[ true, true, true ]
Zr8
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40 ]
8
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T1300_4_mp-1056376_elastic_B222_dist03_4_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7979/MD_9402372724898076044637979.json
null
{"materials-project-id": "mp-1056376", "hash": "940237272489807604463797955142791053614491729611542801866084601584422784842422423230906131573436676760539958891941425252676477226409930110482003288324607", "id": "MD_9402372724898076044637979"}
{"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_1058014724392383599507492
10580147243923835995074925124941014601105105205740448108944230028542035015423257891612660169813535363451568832963295680841443764677855965436144588485601695
2025-04-16T21:14:40
DS_h9w8v7289utq_0
1
VASP
DFT-PBE
-94.020355
[ [ 0.49552926421165466, 0.5593233704566956, -1.7542197704315186 ], [ -0.3064025044441223, 0.07994394749403, -2.662980079650879 ], [ -1.9617992639541626, 2.6078529357910156, -3.1693975925445557 ], [ 2.464529275894165, -2.3383586406707764, -2.4782633781433105 ], [ -1.1498897075653076, 1.1076635122299194, -1.03302800655365 ], [ 0.7414519786834717, 0.7558771967887878, -2.991694927215576 ], [ -0.3138166069984436, 1.4908909797668457, -1.9227546453475952 ], [ -0.6821218132972717, -1.3820102214813232, -2.442225694656372 ], [ 0.7811754941940308, -1.1170228719711304, 3.283766269683838 ], [ -0.986542284488678, -0.8612509369850159, 1.735804796218872 ], [ -0.15111809968948364, -1.2975188493728638, 3.8205878734588623 ], [ -0.031131070107221603, 1.0795482397079468, 1.866317868232727 ], [ -0.31410664319992065, -0.23476062715053558, 2.2962496280670166 ], [ 1.7662891149520874, -0.4469586908817291, 0.45230671763420105 ], [ 1.991041660308838, -2.379474401473999, 1.1362738609313965 ], [ -2.343202590942383, 2.3762781620025635, 3.8627591133117676 ] ]
[ [ 88.0615463256836, 2.5546789169311523, -0.781013011932373 ], [ 2.5546789169311523, 93.91199493408203, -2.0575039386749268 ], [ -0.781013011932373, -2.0575039386749268, 187.85025024414062 ] ]
true
null
null
null
null
null
5.104724
3.018658
null
CO_1145700804795689495883744
11457008047956894958837440128062678876198398826533447614446108910346645425227135128146161748925967747078494106842980732880815840618125047522849483966405904
1856808561523824847695365987308230334526107210782713326236774676109765642500967545584095722315522404995401146609888834285847781853914353945805325032556997
[ [ 3.239232063293457, -5.610514163970947, 0 ], [ 3.239232063293457, 5.610514163970947, 0 ], [ 0, 0, 7.241107940673828 ] ]
[ [ 1.6381640434265137, -0.9865210056304932, 4.48878812789917 ], [ 1.5486329793930054, -1.0013400316238403, 2.3257880210876465 ], [ 2.8699300289154053, 2.172226905822754, 4.491387844085693 ], [ 3.5211338996887207, 1.6228339672088623, 2.5273659229278564 ], [ 3.0332560539245605, -3.983380079269409, 4.564762115478516 ], [ 3.356600046157837, -3.727104902267456, 2.432218074798584 ], [ 5.159067153930664, -0.41286200284957886, 4.707268238067627 ], [ 4.729416847229004, -1.2625830173492432, 2.6674649715423584 ], [ 1.784762978553772, 1.018460988998413, 0.7032250165939331 ], [ 1.5548349618911743, 0.937254011631012, 5.829082012176514 ], [ 3.1267380714416504, 3.5081539154052734, 0.8165249824523926 ], [ 3.3079490661621094, 3.9277100563049316, 5.984487056732178 ], [ 3.113187074661255, -1.9101630449295044, 0.28339800238609314 ], [ 3.5199990272521973, -1.8844330310821533, 5.287110805511475 ], [ 5.171282768249512, 0.5679960250854492, 0.6620849967002869 ], [ 4.392770767211914, 1.4137500524520874, 6.020132064819336 ] ]
[ true, true, true ]
Zr16
Zr
A
[ "Zr" ]
[ 1 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
1
0
[ 0, 0, 0 ]
[ "Zr_iter0_T2200_0_mp-131_elastic_B222_dist03_5_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4305/MD_1055731924224023963324305.json
null
{"materials-project-id": "mp-131", "hash": "10557319242240239633243052075157509552013768715293155287413313665243709901949932522557582446835036231123736140426577800868669611783334574683439255201297053", "id": "MD_1055731924224023963324305"}
{"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"}