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{
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"results": [
{
"id": "mp-20510",
"created_at": "2022-09-04T14:42:51.644954Z",
"structure_string": "Yb1 Fe2 Ge2\n1.0\n-1.945654 1.945654 5.353364\n1.945654 -1.945654 5.353364\n1.945654 1.945654 -5.353364\nYb Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.621981 0.621981 0.000000 Ge\n0.378019 0.378019 0.000000 Ge\n",
"nsites": 5,
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"elements": [
"Yb",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Yb",
"density": 8.80865630173943,
"density_atomic": 0.061681086688527925,
"volume": 81.06212566014909,
"volume_molar": 9.763350620604514,
"formula_full": "Yb1 Fe2 Ge2",
"formula_reduced": "Yb(FeGe)2",
"formula_anonymous": "AB2C2",
"energy": -29.72868729,
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"energy_above_hull": null,
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"energy_uncorrected": -29.72868729,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:53.622000Z",
"spacegroup": 139
},
{
"id": "mp-19415",
"created_at": "2022-09-04T14:42:46.500048Z",
"structure_string": "Er1 Fe2 O4\n1.0\n8.521750 -1.742455 0.000000\n8.521750 1.742455 0.000000\n8.165467 0.000000 2.996917\nEr Fe O\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.786355 0.786355 0.786355 Fe\n0.213645 0.213645 0.213645 Fe\n0.871467 0.871467 0.871467 O\n0.128533 0.128533 0.128533 O\n0.707966 0.707966 0.707966 O\n0.292034 0.292034 0.292034 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Er",
"Fe",
"O"
],
"chemical_system": "Er-Fe-O",
"density": 6.398534675301,
"density_atomic": 0.07865076819540931,
"volume": 89.00103788698374,
"volume_molar": 7.656811113450129,
"formula_full": "Er1 Fe2 O4",
"formula_reduced": "Er(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -57.96763504,
"energy_per_atom": -8.28109072,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -50.70763504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9997504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.728000Z",
"spacegroup": 166
},
{
"id": "mp-1091417",
"created_at": "2022-09-04T14:42:51.663300Z",
"structure_string": "Ag4 N4\n1.0\n2.843252 -2.950325 0.000000\n2.843252 2.950325 0.000000\n0.000000 0.000000 7.138863\nAg N\n4 4\ndirect\n0.336578 0.663422 0.341579 Ag\n0.663422 0.336578 0.658421 Ag\n0.163422 0.836578 0.841579 Ag\n0.836578 0.163422 0.158421 Ag\n0.839248 0.660752 0.250000 N\n0.660752 0.839248 0.750000 N\n0.160752 0.339248 0.750000 N\n0.339248 0.160752 0.250000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ag",
"N"
],
"chemical_system": "Ag-N",
"density": 6.758948000262353,
"density_atomic": 0.06679527328624124,
"volume": 119.76895379583502,
"volume_molar": 9.015818730455686,
"formula_full": "Ag4 N4",
"formula_reduced": "AgN",
"formula_anonymous": "AB",
"energy": -32.5151656,
"energy_per_atom": -4.0643957,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -31.0711656,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.173000Z",
"spacegroup": 64
},
{
"id": "mp-14215",
"created_at": "2022-09-04T14:42:54.969491Z",
"structure_string": "Ba32 Ge8 P32\n1.0\n13.224191 0.000000 0.000000\n0.000000 13.224191 0.000000\n0.000000 0.000000 13.224191\nBa Ge P\n32 8 32\ndirect\n0.904899 0.867716 0.644915 Ba\n0.904899 0.132284 0.355085 Ba\n0.867716 0.644915 0.904899 Ba\n0.132284 0.644915 0.095101 Ba\n0.644915 0.904899 0.867716 Ba\n0.355085 0.095101 0.867716 Ba\n0.595101 0.855085 0.367716 Ba\n0.595101 0.144915 0.632284 Ba\n0.404899 0.855085 0.632284 Ba\n0.144915 0.632284 0.595101 Ba\n0.632284 0.404899 0.855085 Ba\n0.632284 0.595101 0.144915 Ba\n0.855085 0.367716 0.595101 Ba\n0.367716 0.595101 0.855085 Ba\n0.855085 0.632284 0.404899 Ba\n0.144915 0.367716 0.404899 Ba\n0.367716 0.404899 0.144915 Ba\n0.355085 0.904899 0.132284 Ba\n0.644915 0.095101 0.132284 Ba\n0.867716 0.355085 0.095101 Ba\n0.132284 0.355085 0.904899 Ba\n0.095101 0.132284 0.644915 Ba\n0.095101 0.867716 0.355085 Ba\n0.404899 0.144915 0.367716 Ba\n0.144978 0.144978 0.144978 Ba\n0.355022 0.644978 0.355022 Ba\n0.644978 0.355022 0.355022 Ba\n0.355022 0.355022 0.644978 Ba\n0.144978 0.855022 0.855022 Ba\n0.855022 0.855022 0.144978 Ba\n0.855022 0.144978 0.855022 Ba\n0.644978 0.644978 0.644978 Ba\n0.750000 0.000000 0.500000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.250000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.650970 0.896405 0.612197 P\n0.650970 0.103595 0.387803 P\n0.896405 0.612197 0.650970 P\n0.103595 0.612197 0.349030 P\n0.612197 0.650970 0.896405 P\n0.387803 0.349030 0.896405 P\n0.849030 0.887803 0.396405 P\n0.849030 0.112197 0.603595 P\n0.150970 0.887803 0.603595 P\n0.112197 0.603595 0.849030 P\n0.603595 0.150970 0.887803 P\n0.603595 0.849030 0.112197 P\n0.887803 0.396405 0.849030 P\n0.396405 0.849030 0.887803 P\n0.887803 0.603595 0.150970 P\n0.112197 0.396405 0.150970 P\n0.396405 0.150970 0.112197 P\n0.387803 0.650970 0.103595 P\n0.612197 0.349030 0.103595 P\n0.896405 0.387803 0.349030 P\n0.103595 0.387803 0.650970 P\n0.349030 0.103595 0.612197 P\n0.349030 0.896405 0.387803 P\n0.150970 0.112197 0.396405 P\n0.895460 0.895460 0.895460 P\n0.604540 0.395460 0.604540 P\n0.395460 0.604540 0.604540 P\n0.604540 0.604540 0.395460 P\n0.895460 0.104540 0.104540 P\n0.104540 0.104540 0.895460 P\n0.104540 0.895460 0.104540 P\n0.395460 0.395460 0.395460 P\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"P"
],
"chemical_system": "Ba-Ge-P",
"density": 4.284293261651865,
"density_atomic": 0.03113330001693985,
"volume": 2312.636307774129,
"volume_molar": 19.343085239031232,
"formula_full": "Ba32 Ge8 P32",
"formula_reduced": "Ba4GeP4",
"formula_anonymous": "AB4C4",
"energy": -336.85117143,
"energy_per_atom": -4.678488492083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -336.85117143,
"band_gap": 1.0143999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.449000Z",
"spacegroup": 218
},
{
"id": "mp-601716",
"created_at": "2022-09-04T14:42:54.984437Z",
"structure_string": "Fe4 Bi4 Sb4 S16\n1.0\n3.652695 0.000000 0.000000\n0.000000 11.587656 0.000000\n0.000000 0.000000 13.842758\nFe Bi Sb S\n4 4 4 16\ndirect\n0.250000 0.830022 0.835980 Fe\n0.750000 0.169978 0.164020 Fe\n0.250000 0.330022 0.664020 Fe\n0.750000 0.669978 0.335980 Fe\n0.750000 0.034960 0.610990 Bi\n0.250000 0.465040 0.110990 Bi\n0.250000 0.965040 0.389010 Bi\n0.750000 0.534960 0.889010 Bi\n0.250000 0.147512 0.930443 Sb\n0.750000 0.852488 0.069557 Sb\n0.250000 0.647512 0.569557 Sb\n0.750000 0.352488 0.430443 Sb\n0.750000 0.437554 0.603419 S\n0.250000 0.562446 0.396581 S\n0.250000 0.737106 0.980389 S\n0.250000 0.062446 0.103419 S\n0.750000 0.220858 0.719706 S\n0.750000 0.101296 0.311710 S\n0.750000 0.262894 0.019611 S\n0.750000 0.601296 0.188290 S\n0.250000 0.237106 0.519611 S\n0.750000 0.762894 0.480389 S\n0.250000 0.779142 0.280294 S\n0.250000 0.898704 0.688290 S\n0.750000 0.720858 0.780294 S\n0.750000 0.937554 0.896581 S\n0.250000 0.398704 0.811710 S\n0.250000 0.279142 0.219706 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Fe",
"Bi",
"Sb",
"S"
],
"chemical_system": "Bi-Fe-S-Sb",
"density": 5.8365242583729335,
"density_atomic": 0.04778883030062241,
"volume": 585.9109717451134,
"volume_molar": 12.601565516705202,
"formula_full": "Fe4 Bi4 Sb4 S16",
"formula_reduced": "FeBiSbS4",
"formula_anonymous": "ABCD4",
"energy": -145.82596437,
"energy_per_atom": -5.208070156071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.77796437,
"band_gap": 0.1598000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.919000Z",
"spacegroup": 62
},
{
"id": "mp-22963",
"created_at": "2022-09-04T14:42:48.265075Z",
"structure_string": "K4 Te2 Br12\n1.0\n8.039870 0.000000 0.000000\n0.000000 7.689057 0.000000\n0.000000 7.642564 10.836622\nK Te Br\n4 2 12\ndirect\n0.072231 0.266854 0.249023 K\n0.572231 0.733146 0.250977 K\n0.927769 0.733146 0.750977 K\n0.427769 0.266854 0.749023 K\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.514427 0.833808 0.746311 Br\n0.485573 0.166192 0.253689 Br\n0.811469 0.664792 0.043592 Br\n0.985573 0.833808 0.246311 Br\n0.188531 0.335208 0.956408 Br\n0.688531 0.664792 0.543592 Br\n0.286512 0.774651 0.038742 Br\n0.786512 0.225349 0.461258 Br\n0.713488 0.225349 0.961258 Br\n0.213488 0.774651 0.538742 Br\n0.311469 0.335208 0.456408 Br\n0.014427 0.166192 0.753689 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Te",
"Br"
],
"chemical_system": "Br-K-Te",
"density": 3.3969837733018786,
"density_atomic": 0.02686930749658788,
"volume": 669.9093380908984,
"volume_molar": 22.412712946787885,
"formula_full": "K4 Te2 Br12",
"formula_reduced": "K2TeBr6",
"formula_anonymous": "AB2C6",
"energy": -55.52978673,
"energy_per_atom": -3.0849881516666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -49.12178673,
"band_gap": 2.3360000000000003,
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"total_magnetization": 0.0004379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.900000Z",
"spacegroup": 14
},
{
"id": "mp-1197952",
"created_at": "2022-09-04T14:42:55.029577Z",
"structure_string": "Tb40 Ir8 Br72\n1.0\n13.056371 -0.000000 0.000000\n0.000000 13.056371 0.000000\n-6.528186 -6.528186 23.173487\nTb Ir Br\n40 8 72\ndirect\n0.352783 0.506820 0.421881 Tb\n0.069098 0.415060 0.421881 Tb\n0.006820 0.569098 0.921881 Tb\n0.915060 0.852783 0.921881 Tb\n0.647217 0.493180 0.578119 Tb\n0.930902 0.584940 0.578119 Tb\n0.993180 0.430902 0.078119 Tb\n0.084940 0.147217 0.078119 Tb\n0.477336 0.359137 0.310800 Tb\n0.833463 0.451662 0.310800 Tb\n0.859137 0.333463 0.810800 Tb\n0.951662 0.977336 0.810800 Tb\n0.522664 0.640863 0.689200 Tb\n0.166537 0.548338 0.689200 Tb\n0.140863 0.666537 0.189200 Tb\n0.048338 0.022664 0.189200 Tb\n0.390545 0.628089 0.307488 Tb\n0.916944 0.179400 0.307488 Tb\n0.128089 0.416944 0.807488 Tb\n0.679400 0.890545 0.807488 Tb\n0.609455 0.371911 0.692512 Tb\n0.083056 0.820600 0.692512 Tb\n0.871911 0.583056 0.192512 Tb\n0.320600 0.109455 0.192512 Tb\n0.108140 0.570171 0.317299 Tb\n0.209159 0.247128 0.317299 Tb\n0.070171 0.709159 0.817299 Tb\n0.747128 0.608140 0.817299 Tb\n0.891860 0.429829 0.682701 Tb\n0.790841 0.752872 0.682701 Tb\n0.929829 0.290841 0.182701 Tb\n0.252872 0.391860 0.182701 Tb\n0.564236 0.917253 0.432555 Tb\n0.868319 0.015301 0.432555 Tb\n0.417253 0.368319 0.932555 Tb\n0.515301 0.064236 0.932555 Tb\n0.435764 0.082747 0.567445 Tb\n0.131681 0.984699 0.567445 Tb\n0.582747 0.631681 0.067445 Tb\n0.484699 0.935764 0.067445 Tb\n0.283676 0.443342 0.304555 Ir\n0.020879 0.361213 0.304555 Ir\n0.943342 0.520879 0.804555 Ir\n0.861213 0.783676 0.804555 Ir\n0.716324 0.556658 0.695445 Ir\n0.979121 0.638787 0.695445 Ir\n0.056658 0.479121 0.195445 Ir\n0.138787 0.216324 0.195445 Ir\n0.272570 0.325289 0.450739 Br\n0.178169 0.625450 0.450739 Br\n0.825289 0.678169 0.950739 Br\n0.125450 0.772570 0.950739 Br\n0.727430 0.674711 0.549261 Br\n0.821831 0.374550 0.549261 Br\n0.174711 0.321831 0.049261 Br\n0.874550 0.227430 0.049261 Br\n0.459145 0.281191 0.187576 Br\n0.728431 0.406384 0.187576 Br\n0.781192 0.228431 0.687576 Br\n0.906384 0.959145 0.687576 Br\n0.540855 0.718808 0.812424 Br\n0.271569 0.593616 0.812424 Br\n0.218808 0.771569 0.312424 Br\n0.093616 0.040855 0.312424 Br\n0.354541 0.607601 0.185085 Br\n0.830544 0.077484 0.185085 Br\n0.107601 0.330544 0.685085 Br\n0.577484 0.854541 0.685085 Br\n0.645459 0.392399 0.814915 Br\n0.169456 0.922516 0.814915 Br\n0.892399 0.669456 0.314915 Br\n0.422516 0.145459 0.314915 Br\n0.553896 0.414906 0.437408 Br\n0.883512 0.522502 0.437408 Br\n0.914906 0.383512 0.937408 Br\n0.022502 0.053896 0.937408 Br\n0.446104 0.585094 0.562592 Br\n0.116488 0.477498 0.562592 Br\n0.085094 0.616488 0.062592 Br\n0.977498 0.946104 0.062592 Br\n0.600863 0.543831 0.315092 Br\n0.714229 0.271261 0.315092 Br\n0.043831 0.214229 0.815092 Br\n0.771261 0.100863 0.815092 Br\n0.399137 0.456169 0.684908 Br\n0.285771 0.728739 0.684908 Br\n0.956169 0.785771 0.184908 Br\n0.228739 0.899137 0.184908 Br\n0.462448 0.715934 0.433403 Br\n0.970954 0.217469 0.433403 Br\n0.215934 0.470954 0.933403 Br\n0.717469 0.962448 0.933403 Br\n0.537552 0.284066 0.566597 Br\n0.029046 0.782531 0.566597 Br\n0.784066 0.529046 0.066597 Br\n0.282531 0.037552 0.066597 Br\n0.504848 0.836243 0.315432 Br\n0.810584 0.979188 0.315432 Br\n0.336243 0.310584 0.815432 Br\n0.479188 0.004848 0.815432 Br\n0.495152 0.163757 0.684568 Br\n0.189416 0.020812 0.684568 Br\n0.663757 0.689416 0.184568 Br\n0.520812 0.995152 0.184568 Br\n0.673483 0.106685 0.438372 Br\n0.764888 0.831687 0.438372 Br\n0.606685 0.264888 0.938372 Br\n0.331687 0.173483 0.938372 Br\n0.326517 0.893315 0.561628 Br\n0.235112 0.168313 0.561628 Br\n0.393315 0.735112 0.061628 Br\n0.668313 0.826517 0.061628 Br\n0.382977 0.028103 0.443700 Br\n0.060723 0.915597 0.443700 Br\n0.528103 0.560723 0.943700 Br\n0.415597 0.882977 0.943700 Br\n0.617023 0.971897 0.556300 Br\n0.939277 0.084403 0.556300 Br\n0.471897 0.439277 0.056300 Br\n0.584403 0.117023 0.056300 Br\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Tb",
"Ir",
"Br"
],
"chemical_system": "Br-Ir-Tb",
"density": 5.736891064250034,
"density_atomic": 0.030377000833953994,
"volume": 3950.357069677188,
"volume_molar": 19.824671938214298,
"formula_full": "Tb40 Ir8 Br72",
"formula_reduced": "Tb5IrBr9",
"formula_anonymous": "AB5C9",
"energy": -615.74148886,
"energy_per_atom": -5.131179073833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -577.29348886,
"band_gap": 0.6820999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.45e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.981000Z",
"spacegroup": 88
},
{
"id": "mp-1725",
"created_at": "2022-09-04T14:42:48.275123Z",
"structure_string": "Ca2 Zn4\n1.0\n-2.295108 3.692442 3.791565\n2.295108 -3.692442 3.791565\n2.295108 3.692442 -3.791565\nCa Zn\n2 4\ndirect\n0.699654 0.449654 0.250000 Ca\n0.300346 0.550346 0.750000 Ca\n0.274444 0.835955 0.438488 Zn\n0.725556 0.164045 0.561512 Zn\n0.897467 0.835955 0.061512 Zn\n0.102533 0.164045 0.938488 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 4.415863952838209,
"density_atomic": 0.04668269762345224,
"volume": 128.52727681670535,
"volume_molar": 12.900155874828071,
"formula_full": "Ca2 Zn4",
"formula_reduced": "CaZn2",
"formula_anonymous": "AB2",
"energy": -10.8436728,
"energy_per_atom": -1.8072788,
"energy_above_hull": null,
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