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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4922853083334843220852390
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| 2025-04-16T18:43:44
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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GeSb4Te7
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GeSb4Te7
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A7B4C
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| 3
| 3
|
[
1,
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1
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"extended_gst_gap_22_for_efield_pbesol_cryst_conv_hex",
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/0859/MD_1160691421349734141100859.json
| null |
{"config-type": "cryst", "masses": [72.63, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_hex", "hash": "11606914213497341411008595714685281519729200534343730250725059374261891914615845843530564979381996516452893744129228585192303421822938486955566716032194708", "id": "MD_1160691421349734141100859"}
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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_4924982618426249621495576
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| 2025-04-17T17:35:57
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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Ge3Sb6Te12
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GeSb2Te4
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A4B2C
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| 3
| 3
|
[
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9789/MD_4830816949455406572169789.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 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], "sub-config": "conv_hex", "hash": "4830816949455406572169789736567860491429948757810844329915808453857771411019311101799354838419572378219825197132248055432832841489258478104957232901479312", "id": "MD_4830816949455406572169789"}
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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_4925460334015246504336705
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| 2025-04-16T20:52:01
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -115,144.487396
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A4B2C
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/0512/MD_6833017999298962675160512.json
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{"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, 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, 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, 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": "683301799929896267516051236814807644720990017798961280935293538531152424999143328536006861717775122615099718594716446691743820353277059558707142257144930", "id": "MD_6833017999298962675160512"}
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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_4938325032988703110749891
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| 2025-04-16T19:49:43
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -259,081.192482
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/3339/MD_9938531946644907471583339.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_4938042320015915026818768
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| 2025-04-17T17:56:16
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
| -295,419.893161
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Ge72Sb48Te144
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Ge3Sb2Te6
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A6B3C2
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5407/MD_1441031713618345506575407.json
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PO_4917219356024469393106762
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|
DS_jy3ylaf48xg3_0
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|
CASTEP
|
PBE
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| null | null | null | null | null | 4.706785
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CO_9081696668531443985617855
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[
true,
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Sb6
|
Sb
|
A
|
[
"Sb"
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[
1
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[
51,
51,
51,
51,
51,
51
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| 1
| 3
|
[
1,
1,
1
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[
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"refitted_gst_gap_22_pbe_cryst_conv_ele_cryst"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/8164/MD_1137658820933284912488164.json
| null |
{"config-type": "cryst", "masses": [121.76, 121.76, 121.76, 121.76, 121.76, 121.76], "sub-config": "conv_ele_cryst", "hash": "11376588209332849124881644127347225818768470654784049131706689891424440782678255600298876432210759186988575066593177855023956768212279145568357977314864761", "id": "MD_1137658820933284912488164"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1000339945805619633440538
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10003399458056196334405381536476306534494693111594317061231412341354471324609659146697729519497877741209034641159237406426299459738422965797487567555032206
| 2025-04-16T15:44:13
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -233,440.848466
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/5451/MD_7169893568233773972455451.json
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DS_jy3ylaf48xg3_0
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CASTEP
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data/MD/3307/MD_9107898758468289292673307.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_4930315830087151185524567
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| 2025-04-16T19:56:50
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DS_jy3ylaf48xg3_0
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CASTEP
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PBE
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Ge28Sb56Te112
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GeSb2Te4
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A4B2C
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[
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[
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| 3
| 3
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[
1,
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5489/MD_6679672251013649887665489.json
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PO_1005174004914682232623883
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| 2025-04-16T17:23:23
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
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| null | null | null | null | null | 5.124914
| 2.72689
| null |
CO_5084397579405889333753278
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[
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Ge2Te2
|
GeTe
|
AB
|
[
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[
0.5,
0.5
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[
32,
32,
52,
52
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| 2
| 3
|
[
1,
1,
1
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[
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"extended_gst_gap_22_for_efield_pbesol_cryst_MP",
"refitted_gst_gap_22_pbe_cryst_MP"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/3406/MD_1257717826950333038483406.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 127.6, 127.6], "sub-config": "MP", "hash": "12577178269503330384834064891329118702088415508764640690502115870652210234452744412793691596841873866160539642223316801161692052361723241522164901309411928", "id": "MD_1257717826950333038483406"}
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PO_1005726011361851486960454
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DS_jy3ylaf48xg3_0
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CASTEP
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PBE
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Te54
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Te
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/2403/MD_1048234111509269510462403.json
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PO_1005719669035808154458983
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| 2025-04-16T17:07:20
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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[
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/8836/MD_1338399383027260508638836.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_1003978590604946670752876
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| 2025-04-17T18:48:22
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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| null | null | null | null | null | 5.380128
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CO_1019770575783943110259932
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[
true,
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Te54
|
Te
|
A
|
[
"Te"
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[
1
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| 1
| 3
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[
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[
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"extended_gst_gap_22_for_efield_pbesol_cryst_spc_ele_cryst",
"refitted_gst_gap_22_pbe_cryst_spc_ele_cryst"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2403/MD_1048234111509269510462403.json
| null |
{"config-type": "cryst", "masses": [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, 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_ele_cryst", "hash": "10482341115092695104624036464431580998332388409744383351399034763727849966709074052587122925035349033589465704752437318101099927297656895760288257555499527", "id": "MD_1048234111509269510462403"}
|
{"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_1005948893835468480995587
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| 2025-04-16T20:04:53
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
|
PBE
| -284,660.25795
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Ge3Sb2Te6
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A6B3C2
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5495/MD_6823662732873767234495495.json
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PO_1005928360618725283550207
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DS_jy3ylaf48xg3_0
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CASTEP
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PBE
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CO_5917063757438111123715932
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GeTe
|
GeTe
|
AB
|
[
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[
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0.5
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[
32,
52
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| 2
| 3
|
[
1,
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1
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5173/MD_6240288368831179278655173.json
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{"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"}
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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_4943107427262008549905742
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| 2025-04-16T21:23:51
|
DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/6762/MD_9624115815842736299756762.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_4980420463861982699682628
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| 2025-04-17T17:45:49
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
| -460,560.794734
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/3974/MD_1146148734817867733663974.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_4958879231509542896698327
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| 2025-04-16T16:55:35
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
|
PBE
| -70,755.437613
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| null | null | null | null | null | 8.788629
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CO_3393554012799426899230071
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[
true,
true,
true
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Sb22Te32
|
Sb11Te16
|
A16B11
|
[
"Sb",
"Te"
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[
0.4074074074074074,
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| 2
| 3
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[
1,
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[
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"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/6076/MD_9545917685873755232706076.json
| null |
{"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, 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, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_rs_anti", "hash": "9545917685873755232706076819414589124029353635790581010898585223717593585140015633847016046926148245266444675016752871479267579174556784556962829062253352", "id": "MD_9545917685873755232706076"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1007753427109378033331249
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| 2025-04-16T20:48:22
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -279,527.450624
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9.91615252
],
[
0.88759035,
3.45119504,
20.03682591
]
] |
[
true,
true,
true
] |
Sb6Te9
|
Sb2Te3
|
A3B2
|
[
"Sb",
"Te"
] |
[
0.4,
0.6
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[
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15
| 2
| 3
|
[
1,
1,
1
] |
[
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"extended_gst_gap_22_for_efield_pbesol_cryst_conv_hex",
"refitted_gst_gap_22_pbe_cryst_conv_hex"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/4480/MD_1867299584880752190154480.json
| null |
{"config-type": "cryst", "masses": [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], "sub-config": "conv_hex", "hash": "1867299584880752190154480917848328645830387837128504546820673793588381302748653972765633595421703139018408419208992678070013215600954406901262905491680318", "id": "MD_1867299584880752190154480"}
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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"}
|
PO_1008850948600164011728935
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| 2025-04-16T21:12:41
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -4,761.454765
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[
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0.02086,
0,
0
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[
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0,
0
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0
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[
0,
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0
],
[
0,
0,
0.00000311651489347872
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] | true
| null | null | null | null | null | 0.02086
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| null |
CO_3329173436991506977133390
|
3329173436991506977133390613199606042029629176288966241420099343925764633495135408948960260131606637392660160976754163232959201936485629723658688543876594
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20
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[
[
6.5,
10,
10
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[
13.5,
10,
10
]
] |
[
true,
true,
true
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Sb2
|
Sb
|
A
|
[
"Sb"
] |
[
1
] |
[
51,
51
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9161/MD_1274978437755420158329161.json
| null |
{"config-type": "dimer", "masses": [121.76, 121.76], "sub-config": "dimer", "hash": "12749784377554201583291612343634491581939460251612151514457680212018420488370028909551115401499445089420899938851942171239271722616911573405893787570700809", "id": "MD_1274978437755420158329161"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1006681882764170119087384
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| 2025-04-16T16:08:59
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -1,138.470179
|
[
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0,
0
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[
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0,
0
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[
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0
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[
0,
9.349544680436157e-7,
0
],
[
0,
0,
9.349544680436157e-7
]
] | true
| null | null | null | null | null | 0.72888
| 0.72888
| null |
CO_1038732648560531583706430
|
1038732648560531583706430787191640453291729923130581482085291282010666967140134374255819372295798567393646316871878456232888642543300658213097033874145745
|
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|
[
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20,
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0
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[
0,
20,
0
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[
0,
0,
20
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[
[
7.7,
10,
10
],
[
12.3,
10,
10
]
] |
[
true,
true,
true
] |
Te2
|
Te
|
A
|
[
"Te"
] |
[
1
] |
[
52,
52
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/1415/MD_4056174476448141592851415.json
| null |
{"config-type": "dimer", "masses": [127.6, 127.6], "sub-config": "dimer", "hash": "405617447644814159285141528763390849618817644019067391089766855036964144765167180061547482339191881933524083964528997204216176950094094780678194335226413", "id": "MD_4056174476448141592851415"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1007073905077785804941708
|
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| 2025-04-16T20:08:41
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -1,715.523564
|
[
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0.45623,
1.31484
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[
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[
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]
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[
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0.01612843111539348
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[
0.011266585701289277,
0.01612843111539348,
0.03404122332587064
]
] | true
| null | null | null | null | null | 2.258092
| 1.524243
| null |
CO_9548867988247098248410831
|
9548867988247098248410831702006670913543674198772789918026037924168745705072735944140148200765329509923382266254167462839629307403455114799202998165076421
|
2860574573436153976454947188447744984580173584431404516630336168728257115633781361969505070716464277084263801360780394240422581208535719904169051191909672
|
[
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0
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[
-2.380954,
3.661856,
0
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[
-0.157262,
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5.967889
]
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[
[
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[
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4.05765128
],
[
1.96098902,
2.5644968,
-0.07694996
]
] |
[
true,
true,
true
] |
Te3
|
Te
|
A
|
[
"Te"
] |
[
1
] |
[
52,
52,
52
] | 3
| 1
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_conv_ele_cryst",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_ele_cryst",
"refitted_gst_gap_22_pbe_cryst_conv_ele_cryst"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/1518/MD_1268675316941029321691518.json
| null |
{"config-type": "cryst", "masses": [127.6, 127.6, 127.6], "sub-config": "conv_ele_cryst", "hash": "12686753169410293216915183305074981836119636246803503793562969877295476398725106144809830780309443770147449043505381746569096111203910703982470812304423691", "id": "MD_1268675316941029321691518"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4992402873768759583584949
|
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| 2025-04-16T16:29:35
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -19,455.963763
|
[
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| null | null | null | null | null | 3.07683
| 1.439588
| null |
CO_1086372257062092476983775
|
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[
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[
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1.69602793,
10.13286445
],
[
0.1759482,
3.35818209,
19.86703514
]
] |
[
true,
true,
true
] |
Sb6Te9
|
Sb2Te3
|
A3B2
|
[
"Sb",
"Te"
] |
[
0.4,
0.6
] |
[
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15
| 2
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_cryst_conv_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_conv_hex",
"refitted_gst_gap_22_pbe_cryst_conv_hex"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/4480/MD_1867299584880752190154480.json
| null |
{"config-type": "cryst", "masses": [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], "sub-config": "conv_hex", "hash": "1867299584880752190154480917848328645830387837128504546820673793588381302748653972765633595421703139018408419208992678070013215600954406901262905491680318", "id": "MD_1867299584880752190154480"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4997461141420336816861355
|
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| 2025-04-16T17:24:18
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -279,498.080158
|
[
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A5B2C2
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[
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9667/MD_1327114628570428270099667.json
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PO_4987069376202247026667753
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DS_jy3ylaf48xg3_0
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CASTEP
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PBE
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CO_2921352632853501744181094
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Ge4
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Ge
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A
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[
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[
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[
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| 1
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[
1,
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/7183/MD_6209077217691384825807183.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_4979096748589856458430176
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| 2025-04-16T19:49:42
|
DS_jy3ylaf48xg3_0
| 1
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CASTEP
|
PBE
| -3,103.894319
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CO_5384736027196305625555782
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GeTe
|
GeTe
|
AB
|
[
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[
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0.5
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[
32,
52
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2780/MD_8075948282887895454372780.json
| null |
{"config-type": "dimer", "masses": [72.63, 127.6], "sub-config": "dimer", "hash": "807594828288789545437278021553428837212676628101887119530568882245764563713766611640257142995090963270193165946211510593315120100525733532760053725978816", "id": "MD_8075948282887895454372780"}
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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_4981660397046962212530576
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| 2025-04-16T18:24:27
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/2105/MD_8607706708921448349262105.json
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DS_jy3ylaf48xg3_0
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CO_1207089433008999727812713
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Sb2
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Sb
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A
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[
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[
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[
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[
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9227/MD_1042862191277433321009227.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_4438166255855401353503667
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| 2025-04-16T20:53:47
|
DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9451/MD_6349183166439829241359451.json
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DS_jy3ylaf48xg3_0
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DS_jy3ylaf48xg3_0
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CASTEP
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/1388/MD_1307634123195657276201388.json
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DS_jy3ylaf48xg3_0
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CASTEP
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Te54
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Te
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A
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[
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2403/MD_1048234111509269510462403.json
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{"config-type": "cryst", "masses": [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, 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_ele_cryst", "hash": "10482341115092695104624036464431580998332388409744383351399034763727849966709074052587122925035349033589465704752437318101099927297656895760288257555499527", "id": "MD_1048234111509269510462403"}
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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_1010160514522689818343151
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| 2025-04-16T15:42:51
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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Ge18Sb18Te45
|
Ge2Sb2Te5
|
A5B2C2
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[
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| 3
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|
[
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[
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"extended_gst_gap_22_for_efield_pbesol_cryst_spc_hex",
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/3528/MD_1833062707632126152463528.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, 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, 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, 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": "1833062707632126152463528663644268874658489497539662541298359284453402049046387359673816135538780238189376492911875228133460742262582510363923115394402790", "id": "MD_1833062707632126152463528"}
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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_1012633463105413691373454
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| 2025-04-16T20:03:40
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -77,818.408866
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| null | null | null | null | null | 2.473486
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CO_1295555246740176829780115
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[
true,
true,
true
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Sb24Te36
|
Sb2Te3
|
A3B2
|
[
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[
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/4285/MD_6270198133287809757984285.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, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_hex", "hash": "6270198133287809757984285892781492672025869913481832769729666009949457288351394447555527832505007715727449526544276552533269880409801694904811629803048351", "id": "MD_6270198133287809757984285"}
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PO_1012819799499558785673356
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| 2025-04-16T17:32:46
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/2931/MD_4415168539254758589942931.json
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PO_1013026774720997076571538
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DS_jy3ylaf48xg3_0
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CASTEP
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data/MD/9806/MD_2127439833971556448789806.json
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PO_4447532894549238288001093
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DS_jy3ylaf48xg3_0
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CASTEP
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CO_6135993139757366079219585
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true
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Ge4Sb18Te32
|
Ge2Sb9Te16
|
A16B9C2
|
[
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/8354/MD_7583248193253721435988354.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, 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, 127.6, 127.6, 127.6, 127.6], "sub-config": "conv_rs", "hash": "7583248193253721435988354141533753145514240242908978894587514962002194664664794927268285074587946246183169942703624997915635946341177724680919346281268912", "id": "MD_7583248193253721435988354"}
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PO_4473132978071471156307837
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| 2025-04-16T18:16:02
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
|
PBE
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| null | null | null | null | null | 0.895311
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CO_8543318453947177375349687
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Te4
|
Te
|
A
|
[
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[
1
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[
52,
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| 1
| 3
|
[
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9507/MD_4550693431539005148429507.json
| null |
{"config-type": "cryst", "masses": [127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "4550693431539005148429507274478752296624009834753963877142289873361871491159626216916772395158512604718058550427219877944126683003921686785736991205225302", "id": "MD_4550693431539005148429507"}
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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_4476039484811651176397964
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| 2025-04-16T20:32:44
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -115,154.491699
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/0512/MD_6833017999298962675160512.json
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PO_1013169978647145510961949
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DS_jy3ylaf48xg3_0
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CASTEP
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PBE
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| 2025-04-16T21:21:56
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/5055/MD_1406383406495818635985055.json
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PO_1014728099642291640200880
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| 2025-04-17T17:45:49
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
| -60,422.50496
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/2473/MD_2770670933030009324252473.json
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DS_jy3ylaf48xg3_0
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/0656/MD_1159896415082430456140656.json
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PO_1014925930486991072721347
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DS_jy3ylaf48xg3_0
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CASTEP
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[
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/3245/MD_1083658236161514612843245.json
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DS_jy3ylaf48xg3_0
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CASTEP
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PBE
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[
true,
true,
true
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Ge48Sb32Te96
|
Ge3Sb2Te6
|
A6B3C2
|
[
"Ge",
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[
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| 3
| 3
|
[
1,
1,
1
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[
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"extended_gst_gap_22_for_efield_pbesol_iter_5_domain_iter",
"refitted_gst_gap_22_pbe_iter_5_domain_iter"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/3192/MD_1231133561391289073953192.json
| null |
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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"}
|
PO_1051066802327506062281282
|
10510668023275060622812827669451139013435131582268389738045969653294810187277634318965426849753945235479611990062085314400507258035525589413334358950761959
| 2025-04-16T18:44:03
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -77,822.962904
|
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] | true
| null | null | null | null | null | 4.128237
| 1.153623
| null |
CO_7882229162640854169376905
|
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|
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[
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[
1.96948092,
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] |
[
true,
true,
true
] |
Sb24Te36
|
Sb2Te3
|
A3B2
|
[
"Sb",
"Te"
] |
[
0.4,
0.6
] |
[
51,
51,
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52,
52,
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51,
52,
52,
52,
52,
52,
52,
52,
52
] | 60
| 2
| 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/4285/MD_6270198133287809757984285.json
| null |
{"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, 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, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_hex", "hash": "6270198133287809757984285892781492672025869913481832769729666009949457288351394447555527832505007715727449526544276552533269880409801694904811629803048351", "id": "MD_6270198133287809757984285"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1050712380676090592706012
|
10507123806760905927060124642729892528874749234298987397932634199926243660825798383347069609275777308115679801513734957055115980241406757362995208479356531
| 2025-04-16T17:45:49
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -268,633.640108
|
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Ge80Sb20Te110
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Ge8Sb2Te11
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A11B8C2
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/7040/MD_5694535969777361616347040.json
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PO_1050526013561851340724969
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| 2025-04-16T16:10:41
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
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| null | null | null | null | null | 1.90275
| 1.90275
| null |
CO_1293223523641374282284473
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[
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[
true,
true,
true
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GeSb
|
GeSb
|
AB
|
[
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[
0.5,
0.5
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[
32,
51
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| 2
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9065/MD_2476909026557004540199065.json
| null |
{"config-type": "dimer", "masses": [72.63, 121.76], "sub-config": "dimer", "hash": "2476909026557004540199065918619711435370016570595460498664850021951465726236656764379458641489718363378303496598795948492948614158804944841913182154056778", "id": "MD_2476909026557004540199065"}
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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"}
|
PO_1014241217108834556962959
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| 2025-04-16T18:29:07
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -28,787.306949
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| null | null | null | null | null | 4.184701
| 1.373119
| null |
CO_8278127509804724389342526
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[
true,
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true
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Ge3Sb6Te12
|
GeSb2Te4
|
A4B2C
|
[
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[
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| 3
| 3
|
[
1,
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1
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[
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] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9789/MD_4830816949455406572169789.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 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], "sub-config": "conv_hex", "hash": "4830816949455406572169789736567860491429948757810844329915808453857771411019311101799354838419572378219825197132248055432832841489258478104957232901479312", "id": "MD_4830816949455406572169789"}
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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"}
|
PO_1051353068550351482158044
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| 2025-04-16T20:41:36
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -284,648.235914
|
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Ge54Sb36Te108
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Ge3Sb2Te6
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A6B3C2
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[
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| 3
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[
1,
1,
1
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[
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] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/6876/MD_4901330653301174584716876.json
| null |
{"config-type": "iter_4", "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, 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, 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, 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, 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, 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, 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": "domain_iter", "hash": "4901330653301174584716876250297410528261383035577513811507811264801248247232151437022353482143351260742826565911326024023707062970126822831790815761718062", "id": "MD_4901330653301174584716876"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1051398175018282847678722
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| 2025-04-16T17:29:43
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -2,287.022577
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[
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| null | null | null | null | null | 3.496672
| 1.986023
| null |
CO_8282910730268891116643446
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[
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[
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[
true,
true,
true
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Te4
|
Te
|
A
|
[
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[
1
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[
52,
52,
52,
52
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| 1
| 3
|
[
1,
1,
1
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[
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"refitted_gst_gap_22_pbe_cryst_MP"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9507/MD_4550693431539005148429507.json
| null |
{"config-type": "cryst", "masses": [127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "4550693431539005148429507274478752296624009834753963877142289873361871491159626216916772395158512604718058550427219877944126683003921686785736991205225302", "id": "MD_4550693431539005148429507"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4476049141327303986636612
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| 2025-04-16T16:49:30
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -12,442.067161
|
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| null | null | null | null | null | 0.976921
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| null |
CO_4641088934643800556512346
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[
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[
true,
true,
true
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Ge4Te4
|
GeTe
|
AB
|
[
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[
0.5,
0.5
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[
32,
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52
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| 2
| 3
|
[
1,
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1
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[
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] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/6869/MD_1123039332169560393916869.json
| null |
{"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 127.6, 127.6, 127.6, 127.6], "sub-config": "MP", "hash": "11230393321695603939168697768572402501124625579504120820050611108749100351200191251274087557514955466600433437757033783779276496912690697093761920770232754", "id": "MD_1123039332169560393916869"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4478029259767586943400840
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| 2025-04-16T16:10:41
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -268,651.042789
|
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DS_jy3ylaf48xg3_0
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DS_jy3ylaf48xg3_0
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data/MD/9806/MD_2127439833971556448789806.json
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DS_jy3ylaf48xg3_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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[
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[
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[
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/5173/MD_6240288368831179278655173.json
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{"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"}
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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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DS_jy3ylaf48xg3_0
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CASTEP
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PBE
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/8164/MD_1137658820933284912488164.json
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DS_jy3ylaf48xg3_0
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data/MD/2523/MD_3606526028410192683252523.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_4485101713268151937297148
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| 2025-04-16T16:52:26
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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data/MD/4783/MD_7182491091410166520284783.json
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Ge39Sb10Te54
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A54B39C10
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[
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[
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"extended_gst_gap_22_for_efield_pbesol_cryst_spc_rs_anti",
"refitted_gst_gap_22_pbe_cryst_spc_rs_anti"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/2007/MD_8801373730582815412622007.json
| null |
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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_1052271901965196209850269
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| 2025-04-16T18:57:59
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -19,457.494315
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CO_3742199367959461901888773
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[
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[
true,
true,
true
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Sb6Te9
|
Sb2Te3
|
A3B2
|
[
"Sb",
"Te"
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[
0.4,
0.6
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[
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15
| 2
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/4480/MD_1867299584880752190154480.json
| null |
{"config-type": "cryst", "masses": [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], "sub-config": "conv_hex", "hash": "1867299584880752190154480917848328645830387837128504546820673793588381302748653972765633595421703139018408419208992678070013215600954406901262905491680318", "id": "MD_1867299584880752190154480"}
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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"}
|
PO_4553773520176760418667005
|
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| 2025-04-16T20:19:02
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -3,110.587471
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[
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| null | null | null | null | null | 0.151322
| 0.151322
| null |
CO_1319356562241466488606331
|
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[
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0
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[
true,
true,
true
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GeTe
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
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[
32,
52
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
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"extended_gst_gap_22_for_efield_pbesol_cryst_rhom_GeTe",
"refitted_gst_gap_22_pbe_cryst_rhom_GeTe"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5173/MD_6240288368831179278655173.json
| null |
{"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4561295616873979983317887
|
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| 2025-04-16T21:14:40
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -2,949.482208
|
[
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0,
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0
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[
0,
0,
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] | true
| null | null | null | null | null | 26.86448
| 26.86448
| null |
CO_9674906834362464667038286
|
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[
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10
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[
true,
true,
true
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SbTe
|
SbTe
|
AB
|
[
"Sb",
"Te"
] |
[
0.5,
0.5
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[
51,
52
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
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"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/7764/MD_6515008115902207792427764.json
| null |
{"config-type": "dimer", "masses": [121.76, 127.6], "sub-config": "dimer", "hash": "6515008115902207792427764327069119881771508369463765552696522573764978900341385467272551511968839744382490372532353233233123211419700549454455532510838416", "id": "MD_6515008115902207792427764"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4559457695334860386621143
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| 2025-04-16T18:11:11
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -4,905.961241
|
[
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0,
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56.6833,
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0,
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0
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[
0,
0,
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] | true
| null | null | null | null | null | 56.6833
| 56.6833
| null |
CO_6039633369867188806203909
|
6039633369867188806203909365878999221053330791744180183336790461484201153686109336448627011200417708360795844248446369249009403102503664807908127544968339
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3923273523367903409110451285807315408449187231246847688981095146809435505371808876255682892712899179000425130499013153809020550266419426032972133066302137
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[
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[
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20,
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20
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[
[
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10
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[
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10,
10
]
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[
true,
true,
true
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GeSb
|
GeSb
|
AB
|
[
"Ge",
"Sb"
] |
[
0.5,
0.5
] |
[
32,
51
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| 2
| 3
|
[
1,
1,
1
] |
[
"main_gst_gap_22_pbesol_dimer",
"extended_gst_gap_22_for_efield_pbesol_dimer",
"refitted_gst_gap_22_pbe_dimer"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/9065/MD_2476909026557004540199065.json
| null |
{"config-type": "dimer", "masses": [72.63, 121.76], "sub-config": "dimer", "hash": "2476909026557004540199065918619711435370016570595460498664850021951465726236656764379458641489718363378303496598795948492948614158804944841913182154056778", "id": "MD_2476909026557004540199065"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_4558680925591562402970415
|
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| 2025-04-17T18:48:22
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -279,520.112553
|
[
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| 2025-04-16T21:13:40
|
DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
| -279,517.908394
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/3962/MD_1245738017287521378433962.json
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DS_jy3ylaf48xg3_0
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CASTEP
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9667/MD_1327114628570428270099667.json
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DS_jy3ylaf48xg3_0
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AB
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/8528/MD_2416211705896189987138528.json
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PO_4552970260325579262458597
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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Ge27Sb54Te108
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GeSb2Te4
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A4B2C
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/3339/MD_9938531946644907471583339.json
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DS_jy3ylaf48xg3_0
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CASTEP
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Sb6Te9
|
Sb2Te3
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A3B2
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[
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[
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/4480/MD_1867299584880752190154480.json
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PO_1055155539021501167215761
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/0512/MD_6833017999298962675160512.json
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PO_1016172219057877795758429
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| 2025-04-16T17:54:49
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DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -345,420.28776
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/0512/MD_6833017999298962675160512.json
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DS_jy3ylaf48xg3_0
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CASTEP
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PBE
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
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CO_7604089885788318063154617
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[
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GeTe
|
GeTe
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AB
|
[
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[
0.5,
0.5
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[
32,
52
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| 3
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1
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5173/MD_6240288368831179278655173.json
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{"config-type": "cryst", "masses": [72.63, 127.6], "sub-config": "rhom_GeTe", "hash": "6240288368831179278655173368742685790632375324962132005821718706446864372084663405911025033538700741186128949108475768232718859484959809394658838888233988", "id": "MD_6240288368831179278655173"}
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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_4565828069326073673010002
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| 2025-04-16T18:18:40
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DS_jy3ylaf48xg3_0
| 1
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CASTEP
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PBE
| -408,353.16796
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Sb96Te144
|
Sb2Te3
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A3B2
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[
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| 2
| 3
|
[
1,
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1
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5430/MD_5954239610862091555295430.json
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PO_4580837606585810279289391
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| 2025-04-16T21:37:17
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -1,715.881044
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[
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| null | null | null | null | null | 0.93338
| 0.654832
| null |
CO_1043292630153252907994683
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[
true,
true,
true
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Te3
|
Te
|
A
|
[
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[
1
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[
52,
52,
52
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| 1
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/1518/MD_1268675316941029321691518.json
| null |
{"config-type": "cryst", "masses": [127.6, 127.6, 127.6], "sub-config": "conv_ele_cryst", "hash": "12686753169410293216915183305074981836119636246803503793562969877295476398725106144809830780309443770147449043505381746569096111203910703982470812304423691", "id": "MD_1268675316941029321691518"}
|
{"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_1016549165042693129949554
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| 2025-04-17T17:35:57
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -1,715.677655
|
[
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] | true
| null | null | null | null | null | 0.956038
| 0.768047
| null |
CO_1180410526294666903794930
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11804105262946669037949308208905231097896237265423546117018369459339586888818759092362535365721081867966252040944894356577829700574593615365476975302253701
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[
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[
2.00160104,
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] |
[
true,
true,
true
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Te3
|
Te
|
A
|
[
"Te"
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[
1
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[
52,
52,
52
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| 1
| 3
|
[
1,
1,
1
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[
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"refitted_gst_gap_22_pbe_cryst_conv_ele_cryst"
] | null |
data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/1518/MD_1268675316941029321691518.json
| null |
{"config-type": "cryst", "masses": [127.6, 127.6, 127.6], "sub-config": "conv_ele_cryst", "hash": "12686753169410293216915183305074981836119636246803503793562969877295476398725106144809830780309443770147449043505381746569096111203910703982470812304423691", "id": "MD_1268675316941029321691518"}
|
{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
|
PO_1055994082638879348251133
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| 2025-04-16T15:44:09
|
DS_jy3ylaf48xg3_0
| 1
|
CASTEP
|
PBE
| -295,435.739882
|
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[
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/5104/MD_1031165206246583710895104.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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