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{
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{
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{
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"structure_string": "Tb6 Cu2 Ge2 Se14\n1.0\n5.189956 -8.989267 0.000000\n5.189956 8.989267 0.000000\n0.000000 0.000000 6.104034\nTb Cu Ge Se\n6 2 2 14\ndirect\n0.644375 0.779205 0.756332 Tb\n0.865170 0.644375 0.256332 Tb\n0.220795 0.865170 0.756332 Tb\n0.779205 0.134830 0.256332 Tb\n0.134830 0.355625 0.756332 Tb\n0.355625 0.220795 0.256332 Tb\n0.000000 0.000000 0.707722 Cu\n0.000000 0.000000 0.207722 Cu\n0.666667 0.333333 0.838844 Ge\n0.333333 0.666667 0.338844 Ge\n0.898668 0.738273 0.725382 Se\n0.666667 0.333333 0.451756 Se\n0.424921 0.518132 0.504612 Se\n0.481868 0.906789 0.504612 Se\n0.738273 0.839604 0.225382 Se\n0.160396 0.898668 0.225382 Se\n0.575079 0.481868 0.004612 Se\n0.839604 0.101332 0.725382 Se\n0.333333 0.666667 0.951756 Se\n0.906789 0.424921 0.004612 Se\n0.261727 0.160396 0.725382 Se\n0.518132 0.093211 0.004612 Se\n0.101332 0.261727 0.225382 Se\n0.093211 0.575079 0.504612 Se\n",
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{
"id": "mp-1218377",
"created_at": "2022-09-04T14:48:16.625417Z",
"structure_string": "Sr1 Ca3 Br2 N2\n1.0\n3.778165 0.000000 0.000000\n0.000000 6.546075 0.000000\n0.000000 2.183514 7.075525\nSr Ca Br N\n1 3 2 2\ndirect\n0.500000 0.272352 0.686902 Sr\n0.000000 0.776215 0.665410 Ca\n0.500000 0.726146 0.321861 Ca\n0.000000 0.225389 0.322914 Ca\n0.000000 0.990815 0.010602 Br\n0.500000 0.504207 0.004546 Br\n0.000000 0.508695 0.492478 N\n0.500000 0.996181 0.495287 N\n",
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{
"id": "mp-1030155",
"created_at": "2022-09-04T14:48:16.623290Z",
"structure_string": "Te8 Mo3 W1\n1.0\n1.779665 -3.082470 0.000000\n1.779665 3.082470 0.000000\n0.000000 0.000000 40.107200\nTe Mo W\n8 3 1\ndirect\n0.000000 0.000000 0.327013 Te\n0.000000 0.000000 0.702711 Te\n0.333333 0.666667 0.048732 Te\n0.333333 0.666667 0.424310 Te\n0.333333 0.666667 0.139139 Te\n0.333333 0.666667 0.515002 Te\n0.000000 0.000000 0.236591 Te\n0.000000 0.000000 0.612325 Te\n0.000000 0.000000 0.093912 Mo\n0.333333 0.666667 0.281802 Mo\n0.333333 0.666667 0.657544 Mo\n0.000000 0.000000 0.469667 W\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:16.664943Z",
"structure_string": "Ca8 H4 N4\n1.0\n0.000000 5.059739 5.059739\n5.059739 0.000000 5.059739\n5.059739 5.059739 0.000000\nCa H N\n8 4 4\ndirect\n0.887005 0.338985 0.887005 Ca\n0.362995 0.362995 0.911015 Ca\n0.362995 0.362995 0.362995 Ca\n0.911015 0.362995 0.362995 Ca\n0.887005 0.887005 0.887005 Ca\n0.338985 0.887005 0.887005 Ca\n0.887005 0.887005 0.338985 Ca\n0.362995 0.911015 0.362995 Ca\n0.625000 0.625000 0.625000 H\n0.125000 0.625000 0.625000 H\n0.625000 0.625000 0.125000 H\n0.625000 0.125000 0.625000 H\n0.125000 0.125000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.625000 0.125000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"H",
"N"
],
"chemical_system": "Ca-H-N",
"density": 2.4400444520040017,
"density_atomic": 0.06175976606105914,
"volume": 259.0683388305181,
"volume_molar": 9.75091251810471,
"formula_full": "Ca8 H4 N4",
"formula_reduced": "Ca2HN",
"formula_anonymous": "ABC2",
"energy": -77.71935414,
"energy_per_atom": -4.85745963375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.55935414,
"band_gap": 1.6356000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.089000Z",
"spacegroup": 227
},
{
"id": "mp-1188281",
"created_at": "2022-09-04T14:48:16.665813Z",
"structure_string": "Cs10 Te6\n1.0\n-7.557546 7.557546 3.582459\n7.557546 -7.557546 3.582459\n7.557546 7.557546 -3.582459\nCs Te\n10 6\ndirect\n0.275711 0.590448 0.866159 Cs\n0.724289 0.409552 0.133841 Cs\n0.409552 0.275711 0.685263 Cs\n0.590448 0.724289 0.314737 Cs\n0.087717 0.781222 0.868939 Cs\n0.912283 0.218778 0.131061 Cs\n0.218778 0.087717 0.306495 Cs\n0.781222 0.912283 0.693505 Cs\n0.250000 0.750000 0.500000 Cs\n0.750000 0.250000 0.500000 Cs\n0.697571 0.697571 0.000000 Te\n0.302429 0.302429 0.000000 Te\n0.342988 0.845385 0.188373 Te\n0.657012 0.154615 0.811627 Te\n0.154615 0.342988 0.497604 Te\n0.845385 0.657012 0.502396 Te\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cs",
"Te"
],
"chemical_system": "Cs-Te",
"density": 4.2497040024584685,
"density_atomic": 0.019548667691282943,
"volume": 818.4700999922695,
"volume_molar": 30.805888437529514,
"formula_full": "Cs10 Te6",
"formula_reduced": "Cs5Te3",
"formula_anonymous": "A3B5",
"energy": -45.62821715,
"energy_per_atom": -2.851763571875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.09621715,
"band_gap": 0.5119999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.537000Z",
"spacegroup": 87
}
]
}