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{
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{
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{
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"created_at": "2022-09-04T14:39:17.996021Z",
"structure_string": "Dy16 Cd4 Co4\n1.0\n0.000000 6.711602 6.711602\n6.711602 0.000000 6.711602\n6.711602 6.711602 0.000000\nDy Cd Co\n16 4 4\ndirect\n0.153648 0.539055 0.153648 Dy\n0.688362 0.311638 0.688362 Dy\n0.688362 0.311638 0.311638 Dy\n0.938165 0.561835 0.561835 Dy\n0.539055 0.153648 0.153648 Dy\n0.153648 0.153648 0.539055 Dy\n0.938165 0.938165 0.561835 Dy\n0.311638 0.688362 0.311638 Dy\n0.561835 0.938165 0.938165 Dy\n0.561835 0.938165 0.561835 Dy\n0.688362 0.688362 0.311638 Dy\n0.561835 0.561835 0.938165 Dy\n0.938165 0.561835 0.938165 Dy\n0.311638 0.688362 0.688362 Dy\n0.153648 0.153648 0.153648 Dy\n0.311638 0.311638 0.688362 Dy\n0.919478 0.241566 0.919478 Cd\n0.919478 0.919478 0.919478 Cd\n0.919478 0.919478 0.241566 Cd\n0.241566 0.919478 0.919478 Cd\n0.358983 0.358983 0.923052 Co\n0.358983 0.923052 0.358983 Co\n0.923052 0.358983 0.358983 Co\n0.358983 0.358983 0.358983 Co\n",
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},
{
"id": "mp-1026541",
"created_at": "2022-09-04T14:42:57.208380Z",
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{
"id": "mp-1183792",
"created_at": "2022-09-04T14:41:20.953871Z",
"structure_string": "Dy1 Lu1 Hg2\n1.0\n0.000000 3.693583 3.693583\n3.693583 0.000000 3.693583\n3.693583 3.693583 0.000000\nDy Lu Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"formula_full": "Dy1 Lu1 Hg2",
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{
"id": "mp-1079429",
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"structure_string": "Ho2 Ag2 Se4\n1.0\n-2.831566 2.831566 6.284803\n2.831566 -2.831566 6.284803\n2.831566 2.831566 -6.284803\nHo Ag Se\n2 2 4\ndirect\n0.751032 0.251032 0.500000 Ho\n0.001032 0.001032 0.000000 Ho\n0.291134 0.791134 0.500000 Ag\n0.541134 0.541134 0.000000 Ag\n0.977682 0.477682 0.500000 Se\n0.227682 0.227682 0.000000 Se\n0.520151 0.020151 0.500000 Se\n0.770151 0.770151 0.000000 Se\n",
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{
"id": "mp-1188245",
"created_at": "2022-09-04T14:43:18.585348Z",
"structure_string": "Nb2 S4 Cl9 O5\n1.0\n0.000000 0.000000 7.638682\n7.582043 0.000000 0.000000\n-3.791021 8.700580 -3.819342\nNb S Cl O\n2 4 9 5\ndirect\n0.118524 0.118524 0.237047 Nb\n0.881476 0.881476 0.762953 Nb\n0.823642 0.131749 0.000000 S\n0.176358 0.131749 0.000000 S\n0.176358 0.868251 0.000000 S\n0.823642 0.868251 0.000000 S\n0.893549 0.175084 0.350168 Cl\n0.106451 0.824916 0.649832 Cl\n0.456619 0.175084 0.350168 Cl\n0.543381 0.824916 0.649832 Cl\n0.162296 0.455959 0.324592 Cl\n0.837704 0.131367 0.675408 Cl\n0.162296 0.868633 0.324592 Cl\n0.837704 0.544041 0.675408 Cl\n0.500000 0.500000 0.000000 Cl\n0.382973 0.582625 0.765945 O\n0.617027 0.816679 0.234055 O\n0.382973 0.183321 0.765945 O\n0.617027 0.417375 0.234055 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Ba6 Mo2 N6\n1.0\n8.502351 0.000018 0.000000\n-4.251151 7.363289 0.000000\n0.000000 0.000000 5.634698\nBa Mo N\n6 2 6\ndirect\n0.911148 0.641299 0.250000 Ba\n0.730154 0.088860 0.250000 Ba\n0.358703 0.269850 0.250000 Ba\n0.088852 0.358701 0.750000 Ba\n0.269846 0.911140 0.750000 Ba\n0.641297 0.730150 0.750000 Ba\n0.666664 0.333329 0.750000 Mo\n0.333336 0.666671 0.250000 Mo\n0.874505 0.561770 0.750000 N\n0.687262 0.125504 0.750000 N\n0.438241 0.312733 0.750000 N\n0.125495 0.438230 0.250000 N\n0.312738 0.874496 0.250000 N\n0.561759 0.687267 0.250000 N\n",
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{
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.02451168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0098431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.019000Z",
"spacegroup": 225
},
{
"id": "mp-22449",
"created_at": "2022-09-04T14:40:32.447518Z",
"structure_string": "In2 Cu2 P4 Se12\n1.0\n3.225017 -5.585893 0.000000\n3.225017 5.585893 0.000000\n0.000000 0.000000 13.988910\nIn Cu P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.750000 In\n0.000000 0.000000 0.250000 In\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.331056 P\n0.333333 0.666667 0.168944 P\n0.666667 0.333333 0.668944 P\n0.666667 0.333333 0.831056 P\n0.350102 0.343145 0.127323 Se\n0.649898 0.993043 0.627323 Se\n0.993043 0.649898 0.127323 Se\n0.656855 0.006957 0.127323 Se\n0.350102 0.006957 0.372677 Se\n0.656855 0.649898 0.372677 Se\n0.993043 0.343145 0.372677 Se\n0.343145 0.350102 0.627323 Se\n0.649898 0.656855 0.872677 Se\n0.343145 0.993043 0.872677 Se\n0.006957 0.350102 0.872677 Se\n0.006957 0.656855 0.627323 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"In",
"Cu",
"P",
"Se"
],
"chemical_system": "Cu-In-P-Se",
"density": 4.705245794747616,
"density_atomic": 0.03968181273695548,
"volume": 504.0092329596147,
"volume_molar": 15.176072726112155,
"formula_full": "In2 Cu2 P4 Se12",
"formula_reduced": "InCu(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -86.85179487,
"energy_per_atom": -4.3425897435000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.18779487,
"band_gap": 0.2086999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.478000Z",
"spacegroup": 163
}
]
}