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{
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{
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{
"id": "mp-1066394",
"created_at": "2022-09-04T14:45:15.438671Z",
"structure_string": "Al1 Cu1 Te2\n1.0\n0.000000 3.514924 3.514924\n3.514924 0.000000 3.514924\n3.514924 3.514924 0.000000\nAl Cu Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Te\n0.250000 0.250000 0.250000 Te\n",
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{
"id": "mp-1226471",
"created_at": "2022-09-04T14:45:14.627527Z",
"structure_string": "Ce1 Zn1 Ga3\n1.0\n4.282760 0.000000 0.000000\n0.000000 4.282760 0.000000\n2.141380 2.141380 5.378332\nCe Zn Ga\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Zn\n0.384478 0.384478 0.231044 Ga\n0.615522 0.615522 0.768956 Ga\n0.250000 0.750000 0.500000 Ga\n",
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{
"id": "mp-1028259",
"created_at": "2022-09-04T14:45:14.639277Z",
"structure_string": "Ce1 Y1 Mg14\n1.0\n6.520566 0.046016 0.000000\n-3.220432 5.577951 0.000000\n0.000000 0.000000 10.393727\nCe Y Mg\n1 1 14\ndirect\n0.172211 0.836105 0.125000 Ce\n0.181227 0.340613 0.125000 Y\n0.161400 0.330700 0.625000 Mg\n0.161413 0.830706 0.625000 Mg\n0.670311 0.335640 0.125000 Mg\n0.665833 0.332785 0.625000 Mg\n0.670311 0.834669 0.125000 Mg\n0.665833 0.833047 0.625000 Mg\n0.334491 0.167043 0.387601 Mg\n0.334491 0.167043 0.862399 Mg\n0.334491 0.667449 0.387601 Mg\n0.334491 0.667449 0.862399 Mg\n0.829378 0.164690 0.376953 Mg\n0.829378 0.164690 0.873047 Mg\n0.827372 0.663686 0.380755 Mg\n0.827372 0.663686 0.869245 Mg\n",
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{
"id": "mp-1096503",
"created_at": "2022-09-04T14:45:14.640525Z",
"structure_string": "Mg2 Cu1 Ag1\n1.0\n-5.254831 5.791568 8.189744\n5.254831 -5.791568 8.189744\n5.254831 5.791568 -8.189744\nMg Cu Ag\n2 1 1\ndirect\n0.000000 0.247953 0.247953 Mg\n0.000000 0.752047 0.752047 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ag\n",
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{
"id": "mp-1211990",
"created_at": "2022-09-04T14:45:14.644684Z",
"structure_string": "K28 Na4 Ge32\n1.0\n12.951800 0.000000 0.000000\n0.000000 12.951800 0.000000\n0.000000 0.000000 12.951800\nK Na Ge\n28 4 32\ndirect\n0.185350 0.457448 0.273612 K\n0.814650 0.542552 0.726388 K\n0.314650 0.542552 0.773612 K\n0.814650 0.957448 0.226388 K\n0.273612 0.185350 0.457448 K\n0.685350 0.457448 0.226388 K\n0.185350 0.042552 0.773612 K\n0.726388 0.814650 0.542552 K\n0.685350 0.042552 0.726388 K\n0.773612 0.314650 0.542552 K\n0.314650 0.957448 0.273612 K\n0.226388 0.685350 0.457448 K\n0.226388 0.814650 0.957448 K\n0.773612 0.185350 0.042552 K\n0.726388 0.685350 0.042552 K\n0.273612 0.314650 0.957448 K\n0.457448 0.273612 0.185350 K\n0.542552 0.726388 0.814650 K\n0.957448 0.226388 0.814650 K\n0.042552 0.773612 0.185350 K\n0.042552 0.726388 0.685350 K\n0.957448 0.273612 0.314650 K\n0.542552 0.773612 0.314650 K\n0.457448 0.226388 0.685350 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.055175 0.208785 0.073564 Ge\n0.944825 0.791215 0.926436 Ge\n0.444825 0.791215 0.573564 Ge\n0.944825 0.708785 0.426436 Ge\n0.073564 0.055175 0.208785 Ge\n0.555175 0.208785 0.426436 Ge\n0.055175 0.291215 0.573564 Ge\n0.926436 0.944825 0.791215 Ge\n0.555175 0.291215 0.926436 Ge\n0.573564 0.444825 0.791215 Ge\n0.444825 0.708785 0.073564 Ge\n0.426436 0.555175 0.208785 Ge\n0.426436 0.944825 0.708785 Ge\n0.573564 0.055175 0.291215 Ge\n0.926436 0.555175 0.291215 Ge\n0.073564 0.444825 0.708785 Ge\n0.208785 0.073564 0.055175 Ge\n0.791215 0.926436 0.944825 Ge\n0.708785 0.426436 0.944825 Ge\n0.291215 0.573564 0.055175 Ge\n0.291215 0.926436 0.555175 Ge\n0.708785 0.073564 0.444825 Ge\n0.791215 0.573564 0.444825 Ge\n0.208785 0.426436 0.555175 Ge\n0.204341 0.204341 0.204341 Ge\n0.795659 0.795659 0.795659 Ge\n0.295659 0.795659 0.704341 Ge\n0.795659 0.704341 0.295659 Ge\n0.704341 0.204341 0.295659 Ge\n0.204341 0.295659 0.704341 Ge\n0.704341 0.295659 0.795659 Ge\n0.295659 0.704341 0.204341 Ge\n",
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{
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"structure_string": "Ni6 O1 F11\n1.0\n3.312754 -10.002952 0.000000\n3.312754 10.002952 0.000000\n0.000000 0.000000 3.089266\nNi O F\n6 1 11\ndirect\n0.003473 0.003473 0.000000 Ni\n0.492159 0.492159 0.500000 Ni\n0.667630 0.333537 0.000000 Ni\n0.166304 0.833171 0.500000 Ni\n0.833171 0.166304 0.500000 Ni\n0.333537 0.667630 0.000000 Ni\n0.306505 0.306505 0.000000 O\n0.363336 0.030136 0.000000 F\n0.697319 0.697319 0.000000 F\n0.601495 0.398304 0.500000 F\n0.732342 0.267689 0.500000 F\n0.065691 0.933665 0.500000 F\n0.970568 0.636600 0.000000 F\n0.030136 0.363336 0.000000 F\n0.267689 0.732342 0.500000 F\n0.933665 0.065691 0.500000 F\n0.398304 0.601495 0.500000 F\n0.636600 0.970568 0.000000 F\n",
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{
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{
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"id": "mp-29488",
"created_at": "2022-09-04T14:45:14.686971Z",
"structure_string": "Na8 Zn4 O8\n1.0\n6.041249 0.000000 0.000000\n0.000000 5.794021 0.000000\n0.000000 0.664777 7.796473\nNa Zn O\n8 4 8\ndirect\n0.742063 0.008756 0.972240 Na\n0.242063 0.491244 0.027760 Na\n0.257937 0.991244 0.027760 Na\n0.757937 0.508756 0.972240 Na\n0.355125 0.428703 0.675669 Na\n0.855125 0.071297 0.324331 Na\n0.644875 0.571297 0.324331 Na\n0.144875 0.928703 0.675669 Na\n0.606387 0.855331 0.635524 Zn\n0.106387 0.644669 0.364476 Zn\n0.393613 0.144669 0.364476 Zn\n0.893613 0.355331 0.635524 Zn\n0.035059 0.251405 0.851543 O\n0.535059 0.248595 0.148457 O\n0.964941 0.748595 0.148457 O\n0.464941 0.751405 0.851543 O\n0.877705 0.697701 0.562760 O\n0.377705 0.802299 0.437240 O\n0.122295 0.302299 0.437240 O\n0.622295 0.197701 0.562760 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Zn",
"O"
],
"chemical_system": "Na-O-Zn",
"density": 3.489915503961095,
"density_atomic": 0.07328667448496018,
"volume": 272.90090784654694,
"volume_molar": 8.217238402918472,
"formula_full": "Na8 Zn4 O8",
"formula_reduced": "Na2ZnO2",
"formula_anonymous": "AB2C2",
"energy": -88.29576331999999,
"energy_per_atom": -4.414788165999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.79976332000001,
"band_gap": 1.4567,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.232000Z",
"spacegroup": 14
},
{
"id": "mp-1102976",
"created_at": "2022-09-04T14:45:14.688265Z",
"structure_string": "Zr4 P4 Os4\n1.0\n3.934639 0.000000 0.000000\n0.000000 6.488700 0.000000\n0.000000 0.000000 7.354989\nZr P Os\n4 4 4\ndirect\n0.250000 0.021843 0.821084 Zr\n0.250000 0.521843 0.678916 Zr\n0.750000 0.978157 0.178916 Zr\n0.750000 0.478157 0.321084 Zr\n0.250000 0.777310 0.377059 P\n0.250000 0.277310 0.122941 P\n0.750000 0.222690 0.622941 P\n0.750000 0.722690 0.877059 P\n0.250000 0.152706 0.439597 Os\n0.250000 0.652706 0.060403 Os\n0.750000 0.847294 0.560403 Os\n0.750000 0.347294 0.939597 Os\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"P",
"Os"
],
"chemical_system": "Os-P-Zr",
"density": 11.051318396121166,
"density_atomic": 0.06390526363148699,
"volume": 187.77795940563863,
"volume_molar": 9.423544193052683,
"formula_full": "Zr4 P4 Os4",
"formula_reduced": "ZrPOs",
"formula_anonymous": "ABC",
"energy": -111.87568726,
"energy_per_atom": -9.322973938333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.87568726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.397000Z",
"spacegroup": 62
}
]
}