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{
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{
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"structure_string": "Ag12 Au4 Se8\n1.0\n-5.069624 5.069624 5.069624\n5.069624 -5.069624 5.069624\n5.069624 5.069624 -5.069624\nAg Au Se\n12 4 8\ndirect\n0.250000 0.128097 0.878097 Ag\n0.128097 0.878097 0.250000 Ag\n0.878097 0.250000 0.128097 Ag\n0.128097 0.750000 0.878097 Ag\n0.621903 0.750000 0.371903 Ag\n0.371903 0.250000 0.621903 Ag\n0.878097 0.128097 0.750000 Ag\n0.621903 0.371903 0.250000 Ag\n0.750000 0.878097 0.128097 Ag\n0.250000 0.621903 0.371903 Ag\n0.750000 0.371903 0.621903 Ag\n0.371903 0.621903 0.750000 Ag\n0.250000 0.250000 0.250000 Au\n0.000000 0.250000 0.500000 Au\n0.250000 0.500000 0.000000 Au\n0.500000 0.000000 0.250000 Au\n0.500000 0.000000 0.964890 Se\n0.964890 0.500000 0.000000 Se\n0.500000 0.000000 0.535110 Se\n0.000000 0.535110 0.500000 Se\n0.964890 0.964890 0.964890 Se\n0.535110 0.500000 0.000000 Se\n0.535110 0.535110 0.535110 Se\n0.000000 0.964890 0.500000 Se\n",
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"formula_full": "Ag12 Au4 Se8",
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{
"id": "mp-1190138",
"created_at": "2022-09-04T14:44:02.181316Z",
"structure_string": "Na4 In4 Si2 S12\n1.0\n3.967800 6.123247 0.000000\n-3.967800 6.123247 0.000000\n0.000000 3.892127 11.752927\nNa In Si S\n4 4 2 12\ndirect\n0.902150 0.534628 0.341136 Na\n0.534628 0.902150 0.841136 Na\n0.070252 0.929555 0.503083 Na\n0.929555 0.070252 0.003083 Na\n0.617756 0.451176 0.693911 In\n0.451176 0.617756 0.193911 In\n0.292312 0.410334 0.997088 In\n0.410334 0.292312 0.497088 In\n0.071365 0.509747 0.748766 Si\n0.509747 0.071365 0.248766 Si\n0.737461 0.294629 0.521482 S\n0.294629 0.737461 0.021482 S\n0.613705 0.215739 0.879637 S\n0.215739 0.613705 0.379637 S\n0.251173 0.698044 0.700292 S\n0.698044 0.251173 0.200292 S\n0.213599 0.220011 0.695323 S\n0.220011 0.213599 0.195323 S\n0.804788 0.690099 0.670167 S\n0.690099 0.804788 0.170167 S\n0.974148 0.465408 0.929814 S\n0.465408 0.974148 0.429814 S\n",
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"spacegroup": 9
},
{
"id": "mp-1101908",
"created_at": "2022-09-04T14:44:03.510222Z",
"structure_string": "Nd3 Ni2 Sn7\n1.0\n2.343641 -13.739335 0.000000\n2.343641 13.739335 0.000000\n0.000000 0.000000 4.617359\nNd Ni Sn\n3 2 7\ndirect\n0.500000 0.500000 0.500000 Nd\n0.185053 0.814947 0.000000 Nd\n0.814947 0.185053 0.000000 Nd\n0.371500 0.628500 0.500000 Ni\n0.628500 0.371500 0.500000 Ni\n0.000000 0.000000 0.000000 Sn\n0.410594 0.589406 0.000000 Sn\n0.589406 0.410594 0.000000 Sn\n0.089667 0.910333 0.500000 Sn\n0.910333 0.089667 0.500000 Sn\n0.280714 0.719286 0.500000 Sn\n0.719286 0.280714 0.500000 Sn\n",
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"volume": 297.35855512161083,
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"formula_full": "Nd3 Ni2 Sn7",
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"energy": -60.94727189999999,
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"updated_at": "2021-11-28T01:36:24.346000Z",
"spacegroup": 65
},
{
"id": "mp-1215641",
"created_at": "2022-09-04T14:43:57.792800Z",
"structure_string": "Yb2 Cu2 Ge2\n1.0\n2.081192 -3.604731 0.000000\n2.081192 3.604731 0.000000\n0.000000 0.000000 8.130218\nYb Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.217745 Yb\n0.000000 0.000000 0.782255 Yb\n0.333333 0.666667 0.012508 Cu\n0.666667 0.333333 0.987492 Cu\n0.666667 0.333333 0.561563 Ge\n0.333333 0.666667 0.438437 Ge\n",
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"volume": 121.98802374453477,
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"formula_full": "Yb2 Cu2 Ge2",
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"updated_at": "2021-11-28T01:36:39.642000Z",
"spacegroup": 164
},
{
"id": "mp-1101971",
"created_at": "2022-09-04T14:44:03.586705Z",
"structure_string": "Fe4 P4 S4\n1.0\n5.519682 0.000000 0.000000\n0.000000 5.551828 0.000000\n0.000000 2.049929 5.200801\nFe P S\n4 4 4\ndirect\n0.999768 0.723637 0.290552 Fe\n0.499768 0.276363 0.209448 Fe\n0.000232 0.276363 0.709448 Fe\n0.500232 0.723637 0.790552 Fe\n0.626702 0.852807 0.369991 P\n0.126702 0.147193 0.130009 P\n0.373298 0.147193 0.630009 P\n0.873298 0.852807 0.869991 P\n0.371666 0.660486 0.181184 S\n0.871666 0.339514 0.318816 S\n0.628334 0.339514 0.818816 S\n0.128334 0.660486 0.681184 S\n",
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"elements": [
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],
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"density": 4.954631176972856,
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"formula_full": "Fe4 P4 S4",
"formula_reduced": "FePS",
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{
"id": "mp-1029779",
"created_at": "2022-09-04T14:43:57.797817Z",
"structure_string": "Zn4 Ge4 N8\n1.0\n6.449150 0.000000 0.000000\n0.000000 5.524102 0.000000\n0.000000 0.126159 5.548465\nZn Ge N\n4 4 8\ndirect\n0.132789 0.405869 0.324081 Zn\n0.632789 0.094131 0.675919 Zn\n0.867211 0.594131 0.675919 Zn\n0.367211 0.905869 0.324081 Zn\n0.637310 0.415702 0.167490 Ge\n0.137310 0.084298 0.832510 Ge\n0.362690 0.584298 0.832510 Ge\n0.862690 0.915702 0.167490 Ge\n0.121811 0.076445 0.178053 N\n0.621811 0.423555 0.821947 N\n0.878189 0.923555 0.821947 N\n0.378189 0.576445 0.178053 N\n0.647143 0.101028 0.297405 N\n0.147143 0.398972 0.702595 N\n0.352857 0.898972 0.702595 N\n0.852857 0.601028 0.297405 N\n",
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"elements": [
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"density": 5.580117975108926,
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"formula_full": "Zn4 Ge4 N8",
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{
"id": "mp-1521123",
"created_at": "2022-09-04T14:43:57.800431Z",
"structure_string": "Sr2 Ca2 Y2 Bi2 O12\n1.0\n5.923194 0.000000 0.000000\n0.000000 5.923194 0.000000\n0.000000 -0.000000 8.598992\nSr Ca Y Bi O\n2 2 2 2 12\ndirect\n0.500000 0.000000 0.250000 Sr\n-0.000000 0.500000 0.750000 Sr\n-0.000000 0.500000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n-0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n-0.000000 0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n-0.000000 0.000000 0.245040 O\n0.500000 0.500000 0.254960 O\n-0.000000 0.000000 0.754960 O\n0.500000 0.500000 0.745040 O\n0.319362 0.164852 0.989500 O\n0.680638 0.835148 0.989500 O\n0.835148 0.319362 0.010500 O\n0.164852 0.680638 0.010500 O\n0.819362 0.335148 0.489500 O\n0.180638 0.664852 0.489500 O\n0.335148 0.180638 0.510500 O\n0.664852 0.819362 0.510500 O\n",
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"formula_full": "Sr2 Ca2 Y2 Bi2 O12",
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"updated_at": "2021-11-28T01:36:08.714000Z",
"spacegroup": 118
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{
"id": "mp-631316",
"created_at": "2022-09-04T14:43:57.802032Z",
"structure_string": "Li2 Ga1 Sb1\n1.0\n0.000000 3.370619 3.370619\n3.370619 0.000000 3.370619\n3.370619 3.370619 0.000000\nLi Ga Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Sb\n",
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"volume": 76.58769327458977,
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"formula_full": "Li2 Ga1 Sb1",
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{
"id": "mp-554164",
"created_at": "2022-09-04T14:44:02.015261Z",
"structure_string": "K4 Li4 Zn4 P8 O28\n1.0\n5.158022 0.000000 0.000000\n0.000000 10.442477 0.000000\n0.000000 0.000000 12.600451\nK Li Zn P O\n4 4 4 8 28\ndirect\n0.008749 0.756429 0.000000 K\n0.497940 0.490476 0.500000 K\n0.502060 0.990476 0.500000 K\n0.991251 0.256429 0.000000 K\n0.038484 0.474872 0.249898 Li\n0.961516 0.974872 0.249898 Li\n0.038484 0.474872 0.750102 Li\n0.961516 0.974872 0.750102 Li\n0.532339 0.273064 0.748731 Zn\n0.532339 0.273064 0.251269 Zn\n0.467661 0.773064 0.251269 Zn\n0.467661 0.773064 0.748731 Zn\n0.981049 0.719382 0.382626 P\n0.018951 0.219382 0.617374 P\n0.981049 0.719382 0.617374 P\n0.018951 0.219382 0.382626 P\n0.534689 0.524523 0.117802 P\n0.534689 0.524523 0.882198 P\n0.465311 0.024523 0.882198 P\n0.465311 0.024523 0.117802 P\n0.825748 0.513519 0.872732 O\n0.616229 0.933481 0.807469 O\n0.316402 0.231996 0.625549 O\n0.570295 0.162481 0.127067 O\n0.570295 0.162481 0.872933 O\n0.918811 0.083961 0.626514 O\n0.117829 0.814885 0.306968 O\n0.944698 0.275825 0.500000 O\n0.918811 0.083961 0.373486 O\n0.616229 0.933481 0.192531 O\n0.825748 0.513519 0.127268 O\n0.316402 0.231996 0.374451 O\n0.174252 0.013519 0.127268 O\n0.383771 0.433481 0.807469 O\n0.081189 0.583961 0.373486 O\n0.174252 0.013519 0.872732 O\n0.882171 0.314885 0.693032 O\n0.444789 0.475844 0.000000 O\n0.429705 0.662481 0.127067 O\n0.555211 0.975844 0.000000 O\n0.117829 0.814885 0.693032 O\n0.882171 0.314885 0.306968 O\n0.081189 0.583961 0.626514 O\n0.429705 0.662481 0.872933 O\n0.683598 0.731996 0.625549 O\n0.683598 0.731996 0.374451 O\n0.055302 0.775825 0.500000 O\n0.383771 0.433481 0.192531 O\n",
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"formula_full": "K4 Li4 Zn4 P8 O28",
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{
"id": "mp-985782",
"created_at": "2022-09-04T14:43:57.843382Z",
"structure_string": "H8 C4\n1.0\n2.563076 0.000000 0.000000\n0.000000 4.937789 0.000000\n0.000000 0.000000 7.178829\nH C\n8 4\ndirect\n0.250000 0.537104 0.693023 H\n0.750000 0.462896 0.306977 H\n0.750000 0.037104 0.806977 H\n0.250000 0.962896 0.193023 H\n0.250000 0.782142 0.514583 H\n0.750000 0.217858 0.485417 H\n0.750000 0.282142 0.985417 H\n0.250000 0.717858 0.014583 H\n0.250000 0.561569 0.540242 C\n0.750000 0.438431 0.459758 C\n0.750000 0.061569 0.959758 C\n0.250000 0.938431 0.040242 C\n",
"nsites": 12,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.025447100436641,
"density_atomic": 0.13207895544524878,
"volume": 90.85474638671268,
"volume_molar": 4.559500595457377,
"formula_full": "H8 C4",
"formula_reduced": "H2C",
"formula_anonymous": "AB2",
"energy": -66.06294411,
"energy_per_atom": -5.5052453425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.06294411,
"band_gap": 6.167999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.938000Z",
"spacegroup": 62
},
{
"id": "mp-1227946",
"created_at": "2022-09-04T14:43:58.916905Z",
"structure_string": "Ba1 Ga2\n1.0\n-2.236962 -3.874532 0.000018\n-4.473477 -0.000258 0.000009\n0.000010 0.000018 -5.112519\nBa Ga\n1 2\ndirect\n0.000000 0.000000 0.003214 Ba\n0.666598 0.666704 0.512393 Ga\n0.333302 0.333296 0.512393 Ga\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Ga"
],
"chemical_system": "Ba-Ga",
"density": 5.186661245018521,
"density_atomic": 0.033856052544213984,
"volume": 88.61044848870608,
"volume_molar": 17.78748645352391,
"formula_full": "Ba1 Ga2",
"formula_reduced": "BaGa2",
"formula_anonymous": "AB2",
"energy": -9.36183553,
"energy_per_atom": -3.1206118433333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.36183553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.278000Z",
"spacegroup": 183
}
]
}