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{
"id": "mp-1245512",
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"structure_string": "Bi16 Te12 N8\n1.0\n7.584458 0.000000 0.000000\n0.000000 11.316303 0.000000\n0.000000 0.000000 11.713509\nBi Te N\n16 12 8\ndirect\n0.584976 0.250000 0.824577 Bi\n0.084976 0.250000 0.675423 Bi\n0.415024 0.750000 0.175423 Bi\n0.915024 0.750000 0.324577 Bi\n0.748910 0.250000 0.472489 Bi\n0.248910 0.250000 0.027511 Bi\n0.251090 0.750000 0.527511 Bi\n0.751090 0.750000 0.972489 Bi\n0.662497 0.446581 0.096755 Bi\n0.162497 0.053419 0.403245 Bi\n0.337503 0.946581 0.903245 Bi\n0.837503 0.553419 0.596755 Bi\n0.337503 0.553419 0.903245 Bi\n0.837503 0.946581 0.596755 Bi\n0.662497 0.053419 0.096755 Bi\n0.162497 0.446581 0.403245 Bi\n0.944856 0.250000 0.260214 Te\n0.444856 0.250000 0.239786 Te\n0.055144 0.750000 0.739786 Te\n0.555144 0.750000 0.760214 Te\n0.604126 0.559218 0.358214 Te\n0.104126 0.940782 0.141786 Te\n0.395874 0.059218 0.641786 Te\n0.895874 0.440782 0.858214 Te\n0.395874 0.440782 0.641786 Te\n0.895874 0.059218 0.858214 Te\n0.604126 0.940782 0.358214 Te\n0.104126 0.559218 0.141786 Te\n0.546491 0.622365 0.041330 N\n0.046491 0.877635 0.458670 N\n0.453509 0.122365 0.958670 N\n0.953509 0.377635 0.541330 N\n0.453509 0.377635 0.958670 N\n0.953509 0.122365 0.541330 N\n0.546491 0.877635 0.041330 N\n0.046491 0.622365 0.458670 N\n",
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{
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"formula_full": "Dy1 Ti1 Co11",
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},
{
"id": "mp-1224490",
"created_at": "2022-09-04T14:42:53.878644Z",
"structure_string": "Hf2 Sb2 Pb4 O13\n1.0\n-3.797318 3.812040 5.377511\n3.797318 -3.812040 5.377511\n3.797318 3.812040 -5.377511\nHf Sb Pb O\n2 2 4 13\ndirect\n0.749570 0.000372 0.749198 Hf\n0.251174 0.000372 0.250802 Hf\n0.749784 0.000399 0.250615 Sb\n0.749784 0.499169 0.749385 Sb\n0.249321 0.500142 0.749178 Pb\n0.750964 0.500142 0.250822 Pb\n0.249410 0.498858 0.249447 Pb\n0.249410 0.999963 0.750553 Pb\n0.077425 0.077425 0.000000 O\n0.679941 0.679941 0.000000 O\n0.682336 0.075698 0.011839 O\n0.063859 0.670497 0.988161 O\n0.063859 0.075698 0.393362 O\n0.682336 0.670497 0.606638 O\n0.425770 0.925770 0.500000 O\n0.818111 0.318111 0.500000 O\n0.814525 0.926019 0.488204 O\n0.437815 0.326321 0.511796 O\n0.437815 0.926019 0.111494 O\n0.814525 0.326321 0.888506 O\n0.377265 0.377265 0.000000 O\n",
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{
"id": "mp-1405645",
"created_at": "2022-09-04T14:42:53.887544Z",
"structure_string": "Y1 Fe1 F5\n1.0\n-2.116100 3.492704 4.144309\n2.116100 -3.492704 4.144309\n2.116100 3.492704 -4.144309\nY Fe F\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Fe\n0.814448 0.500000 0.314448 F\n0.185552 0.500000 0.685552 F\n0.232323 0.232323 0.000000 F\n0.767677 0.767677 0.000000 F\n0.500000 0.000000 0.500000 F\n",
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{
"id": "mp-1225005",
"created_at": "2022-09-04T14:42:53.910667Z",
"structure_string": "Fe8 Cu4 S12\n1.0\n5.893005 0.000000 0.000000\n2.925900 5.182590 0.000000\n0.093410 0.087956 10.833268\nFe Cu S\n8 4 12\ndirect\n0.357953 0.684108 0.380424 Fe\n0.675936 0.958113 0.380746 Fe\n0.071732 0.332603 0.612084 Fe\n0.591404 0.076454 0.612981 Fe\n0.332977 0.590057 0.610933 Fe\n0.075658 0.331103 0.886404 Fe\n0.590830 0.077762 0.884205 Fe\n0.334077 0.589608 0.883509 Fe\n0.945759 0.369606 0.125792 Cu\n0.378694 0.682206 0.118427 Cu\n0.693129 0.937038 0.116249 Cu\n0.942672 0.379843 0.378280 Cu\n0.003853 0.682294 0.259414 S\n0.661186 0.324599 0.262974 S\n0.342106 0.992537 0.256297 S\n0.035127 0.629264 0.748539 S\n0.329030 0.037652 0.750001 S\n0.635134 0.333302 0.746784 S\n0.999521 0.996956 0.956568 S\n0.003224 0.991428 0.538153 S\n0.334033 0.331634 0.021353 S\n0.334742 0.330870 0.475392 S\n0.662780 0.676248 0.542574 S\n0.668441 0.664517 0.951916 S\n",
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{
"id": "mp-1207340",
"created_at": "2022-09-04T14:42:53.952853Z",
"structure_string": "Dy2 Cu1 Sb3\n1.0\n11.433915 0.000000 0.000000\n0.000000 11.433915 0.000000\n0.000000 0.000000 43.275381\nDy Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.245474 Dy\n0.500000 0.500000 0.754526 Dy\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.693335 Sb\n0.500000 0.500000 0.306665 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
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"structure_string": "Mg2 Sn3 O8\n1.0\n3.133749 5.398792 0.000000\n-3.133749 5.398792 0.000000\n0.000000 1.888322 4.928714\nMg Sn O\n2 3 8\ndirect\n0.714253 0.714253 0.854964 Mg\n0.285747 0.285747 0.145036 Mg\n0.000000 0.000000 0.000000 Sn\n0.736192 0.263808 0.500000 Sn\n0.263808 0.736192 0.500000 Sn\n0.390508 0.390508 0.410098 O\n0.609492 0.609492 0.589902 O\n0.890154 0.890154 0.426271 O\n0.109846 0.109846 0.573729 O\n0.346274 0.894140 0.091192 O\n0.894140 0.346274 0.091192 O\n0.105860 0.653726 0.908808 O\n0.653726 0.105860 0.908808 O\n",
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{
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{
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"structure_string": "Nb2 Ni21 B6\n1.0\n0.000000 5.264438 5.264438\n5.264438 0.000000 5.264438\n5.264438 5.264438 0.000000\nNb Ni B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.340505 0.000000 0.000000 Ni\n0.659495 0.000000 0.000000 Ni\n0.000000 0.340505 0.659495 Ni\n0.000000 0.659495 0.340505 Ni\n0.000000 0.340505 0.000000 Ni\n0.659495 0.000000 0.340505 Ni\n0.000000 0.659495 0.000000 Ni\n0.340505 0.000000 0.659495 Ni\n0.000000 0.000000 0.340505 Ni\n0.000000 0.000000 0.659495 Ni\n0.659495 0.340505 0.000000 Ni\n0.340505 0.659495 0.000000 Ni\n0.384590 0.384590 0.384590 Ni\n0.615410 0.615410 0.615410 Ni\n0.384590 0.384590 0.846231 Ni\n0.384590 0.846231 0.384590 Ni\n0.615410 0.615410 0.153769 Ni\n0.615410 0.153769 0.615410 Ni\n0.846231 0.384590 0.384590 Ni\n0.153769 0.615410 0.615410 Ni\n0.000000 0.000000 0.000000 Ni\n0.732570 0.267430 0.267430 B\n0.267430 0.732570 0.732570 B\n0.267430 0.732570 0.267430 B\n0.732570 0.267430 0.732570 B\n0.267430 0.267430 0.732570 B\n0.732570 0.732570 0.267430 B\n",
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{
"id": "mp-1237926",
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"structure_string": "Lu2 Mg2 Se6\n1.0\n6.298386 3.711224 0.000000\n-6.298386 3.711224 0.000000\n0.000000 3.258331 6.033401\nLu Mg Se\n2 2 6\ndirect\n0.799942 0.799942 0.309180 Lu\n0.200058 0.200058 0.690820 Lu\n0.334358 0.665642 0.000000 Mg\n0.665642 0.334358 0.000000 Mg\n0.216390 0.879587 0.217145 Se\n0.783610 0.120413 0.782855 Se\n0.120413 0.783610 0.782855 Se\n0.879587 0.216390 0.217145 Se\n0.537185 0.537185 0.741949 Se\n0.462815 0.462815 0.258051 Se\n",
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{
"id": "mp-1210132",
"created_at": "2022-09-04T14:42:53.927473Z",
"structure_string": "Nb6 Tl2 Cu2 Cl18\n1.0\n-9.041035 0.033600 2.493264\n-0.032544 -0.021475 -9.403584\n2.284216 -7.840771 4.627142\nNb Tl Cu Cl\n6 2 2 18\ndirect\n0.858281 0.979647 0.799422 Nb\n0.141719 0.020353 0.200578 Nb\n0.133449 0.893200 0.843091 Nb\n0.866551 0.106800 0.156909 Nb\n0.860263 0.750371 0.926564 Nb\n0.139737 0.249629 0.073436 Nb\n0.339744 0.481704 0.766998 Tl\n0.660256 0.518296 0.233002 Tl\n0.379756 0.809981 0.449887 Cu\n0.620244 0.190019 0.550113 Cu\n0.668753 0.679358 0.674679 Cl\n0.331247 0.320642 0.325321 Cl\n0.669811 0.427448 0.828328 Cl\n0.330189 0.572552 0.171672 Cl\n0.677473 0.829634 0.098668 Cl\n0.322527 0.170366 0.901332 Cl\n0.993573 0.580991 0.732853 Cl\n0.006427 0.419009 0.267147 Cl\n0.989328 0.849417 0.578353 Cl\n0.010672 0.150583 0.421647 Cl\n0.668024 0.947849 0.537973 Cl\n0.331976 0.052151 0.462027 Cl\n0.304214 0.753929 0.647040 Cl\n0.695786 0.246071 0.352960 Cl\n0.676713 0.100151 0.947304 Cl\n0.323287 0.899849 0.052696 Cl\n0.999150 0.269675 0.849097 Cl\n0.000850 0.730325 0.150903 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Nb-Tl",
"density": 4.307019247890415,
"density_atomic": 0.04194455305148984,
"volume": 667.5479403875888,
"volume_molar": 14.357384503793389,
"formula_full": "Nb6 Tl2 Cu2 Cl18",
"formula_reduced": "Nb3TlCuCl9",
"formula_anonymous": "ABC3D9",
"energy": -149.10780923,
"energy_per_atom": -5.325278901071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.05580923,
"band_gap": 0.9688,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.874000Z",
"spacegroup": 2
},
{
"id": "mp-778183",
"created_at": "2022-09-04T14:42:53.930606Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.786682 0.000000 0.000000\n-0.275421 5.775266 0.000000\n-0.125435 -0.060285 15.888529\nMn O F\n12 7 17\ndirect\n0.996676 0.163791 0.592726 Mn\n0.969527 0.855458 0.756703 Mn\n0.001485 0.156637 0.917832 Mn\n0.971572 0.142485 0.253319 Mn\n0.974111 0.844740 0.411908 Mn\n0.990331 0.830975 0.091171 Mn\n0.526305 0.327685 0.410268 Mn\n0.472895 0.336415 0.073892 Mn\n0.510790 0.323552 0.739400 Mn\n0.492528 0.658319 0.912404 Mn\n0.469471 0.649060 0.582988 Mn\n0.529950 0.662742 0.254005 Mn\n0.784951 0.116777 0.696142 O\n0.793945 0.100699 0.359813 O\n0.779668 0.889503 0.867241 O\n0.777213 0.883255 0.201335 O\n0.727851 0.615554 0.356633 O\n0.265228 0.391814 0.963330 O\n0.284620 0.366791 0.638702 O\n0.784759 0.118754 0.026392 F\n0.757070 0.901259 0.532835 F\n0.733031 0.387062 0.849941 F\n0.738775 0.614294 0.688187 F\n0.733831 0.396830 0.525041 F\n0.732593 0.383248 0.184090 F\n0.725603 0.614575 0.020841 F\n0.278138 0.617398 0.799781 F\n0.238020 0.621722 0.467253 F\n0.297451 0.627428 0.146503 F\n0.265025 0.386624 0.298202 F\n0.241653 0.118080 0.814810 F\n0.220842 0.107701 0.477909 F\n0.221741 0.874762 0.648493 F\n0.246863 0.892090 0.982301 F\n0.211348 0.127893 0.148129 F\n0.254141 0.894027 0.309481 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.136809749121894,
"density_atomic": 0.08196194227072126,
"volume": 439.228244263558,
"volume_molar": 7.347484202007802,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -269.34075348,
"energy_per_atom": -7.481687596666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.66175348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.0013428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.913000Z",
"spacegroup": 1
}
]
}