property_id
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float64 | atomization_energy
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float64 | mean_force_norm
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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_1001093949561988615415543
|
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| 2025-04-16T21:52:07
|
DS_efcq7a0h6z5w_0
| 1
|
CASTEP
|
PBEsol
| -245,843.92276
|
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2463/MD_6159760513734166712532463.json
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{"config-type": "cryst", "masses": [72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "6159760513734166712532463331893871487593796740418568028978318453433170404136800633460279345241710771659802263754315865661267150823968884694803040894986177", "id": "MD_6159760513734166712532463"}
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Ge8Sb5Te16
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2112/MD_7404548677697602877112112.json
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DS_efcq7a0h6z5w_0
| 1
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CASTEP
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data/MD/3528/MD_1833062707632126152463528.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/8542/MD_1323579154356957427938542.json
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DS_efcq7a0h6z5w_0
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/0967/MD_1077704812080900922730967.json
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DS_efcq7a0h6z5w_0
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/2780/MD_8075948282887895454372780.json
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DS_efcq7a0h6z5w_0
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] | null |
data/MD/9806/MD_2127439833971556448789806.json
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data/MD/3588/MD_3008182312085292252113588.json
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PO_4958548421593554307116018
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DS_efcq7a0h6z5w_0
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CASTEP
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DS_efcq7a0h6z5w_0
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"refitted_gst_gap_22_pbe_cryst_spc_ele_cryst"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5055/MD_1406383406495818635985055.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63], "sub-config": "spc_ele_cryst", "hash": "1406383406495818635985055412089368180179295071351469529322162521485023015689134506503088551415028905432151238287189538657629899480462676899181405964420533", "id": "MD_1406383406495818635985055"}
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4982421503428316992988016
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| 2025-04-17T18:48:22
|
DS_efcq7a0h6z5w_0
| 1
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CASTEP
|
PBEsol
| -284,205.636189
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1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_conv_rs_anti",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_rs_anti",
"refitted_gst_gap_22_pbe_cryst_conv_rs_anti"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2376/MD_6817163551353973534622376.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 72.63, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_rs_anti", "hash": "681716355135397353462237636742726527852563435178652437218498139193851703110440338177099677277320866428303316171599538877822007169223948173320969186870333", "id": "MD_6817163551353973534622376"}
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_1011186302323974183893759
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| 2025-04-16T20:38:42
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DS_efcq7a0h6z5w_0
| 1
|
CASTEP
|
PBEsol
| -258,598.113979
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/3339/MD_9938531946644907471583339.json
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data/MD/8528/MD_2416211705896189987138528.json
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DS_efcq7a0h6z5w_0
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data/MD/5055/MD_1406383406495818635985055.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4462223259881126645884043
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| 2025-04-16T16:33:20
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DS_efcq7a0h6z5w_0
| 1
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CASTEP
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PBEsol
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data/MD/9806/MD_2127439833971556448789806.json
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DS_efcq7a0h6z5w_0
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DS_efcq7a0h6z5w_0
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/2112/MD_7404548677697602877112112.json
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PO_4488736286240753760662415
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DS_efcq7a0h6z5w_0
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CASTEP
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PBEsol
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Sb76Te114
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Sb2Te3
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/6004/MD_3433370165823589871296004.json
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DS_efcq7a0h6z5w_0
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CASTEP
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GeTe
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GeTe
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AB
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/5173/MD_6240288368831179278655173.json
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| 2025-04-16T17:09:36
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DS_efcq7a0h6z5w_0
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CASTEP
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PBEsol
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Te2
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Te
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A
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/1739/MD_1177975017395951342061739.json
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data/MD/9419/MD_1067905898355508395929419.json
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{"config-type": "cryst", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76], "sub-config": "MP", "hash": "10679058983555083959294192798926178641315227263326678974785883751757917520483840727658159211821734554861957856287191262649912318382677885076471322262691530", "id": "MD_1067905898355508395929419"}
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4537977731464940388610934
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| 2025-04-16T21:43:25
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DS_efcq7a0h6z5w_0
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CASTEP
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PBEsol
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4550073105029380116763676
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4550073105029380116763676410449288772613233915217422731860083061224297743082594817086986167150498090490526978839948746102442039673770423626138295922339053
| 2025-04-16T20:57:06
|
DS_efcq7a0h6z5w_0
| 1
|
CASTEP
|
PBEsol
| -447,259.961268
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/7162/MD_4849465936302868063207162.json
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DS_efcq7a0h6z5w_0
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PBEsol
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0,
11.47025
],
[
6.12554592,
1.17886502,
15.003087
],
[
4.08370408,
2.35772298,
1.8122995
],
[
2.04185408,
5.89431098,
1.8122995
],
[
6.12554592,
1.17886502,
21.1282005
],
[
0.00000408,
2.35772298,
7.937413
],
[
-0.00000408,
4.71545302,
21.1282005
],
[
0,
0,
0
],
[
0.00000408,
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13.1907875
],
[
2.04184592,
1.17886502,
9.7497125
],
[
0.00000408,
2.35772298,
19.361782
],
[
2.04184592,
1.17886502,
3.578718
],
[
0,
0,
6.148054
],
[
0,
0,
16.792446
],
[
6.12555,
3.536588,
0
],
[
-2.04184592,
5.89431098,
13.1907875
],
[
-0.00000408,
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],
[
-2.04184592,
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19.361782
],
[
-0.00000408,
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3.578718
],
[
6.12555,
3.536588,
6.148054
],
[
6.12555,
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16.792446
],
[
4.0837,
0,
0
],
[
4.08370408,
2.35772298,
13.1907875
],
[
6.12554592,
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],
[
4.08370408,
2.35772298,
19.361782
],
[
6.12554592,
1.17886502,
3.578718
],
[
4.0837,
0,
6.148054
],
[
4.0837,
0,
16.792446
],
[
2.04185,
3.536588,
0
],
[
2.04185408,
5.89431098,
13.1907875
],
[
4.08369592,
4.71545302,
9.7497125
],
[
2.04185408,
5.89431098,
19.361782
],
[
4.08369592,
4.71545302,
3.578718
],
[
2.04185,
3.536588,
6.148054
],
[
2.04185,
3.536588,
16.792446
]
] |
[
true,
true,
true
] |
Ge4Sb16Te28
|
GeSb4Te7
|
A7B4C
|
[
"Ge",
"Sb",
"Te"
] |
[
0.08333333333333333,
0.3333333333333333,
0.5833333333333334
] |
[
32,
32,
32,
32,
51,
51,
51,
52,
51,
51,
51,
52,
51,
51,
52,
51,
51,
51,
51,
51,
52,
52,
51,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 48
| 3
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_spc_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_hex",
"refitted_gst_gap_22_pbe_cryst_spc_hex"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9689/MD_4258300117514373197389689.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_hex", "hash": "4258300117514373197389689128291023977616299557097794243333972937154259204258235931656677942732644191457793616264176506159502295554843995743447397856776532", "id": "MD_4258300117514373197389689"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
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