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{
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"results": [
{
"id": "mp-1222967",
"created_at": "2022-09-04T14:39:12.202221Z",
"structure_string": "La1 Ni4 Bi3 O12\n1.0\n-5.458554 0.002318 0.025284\n-0.125212 5.706814 -0.200622\n0.074246 0.025459 -7.895990\nLa Ni Bi O\n1 4 3 12\ndirect\n0.017533 0.942604 0.244880 La\n0.000574 0.499063 0.502605 Ni\n0.004426 0.498921 0.998967 Ni\n0.501417 0.000842 0.998618 Ni\n0.497421 0.002824 0.502547 Ni\n0.991888 0.059917 0.775291 Bi\n0.517438 0.564207 0.727119 Bi\n0.489720 0.439697 0.281671 Bi\n0.859279 0.535116 0.251555 O\n0.147470 0.466443 0.746865 O\n0.211006 0.227255 0.420007 O\n0.786231 0.777408 0.578707 O\n0.393367 0.924575 0.756772 O\n0.592204 0.075911 0.243646 O\n0.670138 0.317067 0.543818 O\n0.316759 0.695749 0.448365 O\n0.824150 0.819766 0.958728 O\n0.169120 0.166093 0.023121 O\n0.319232 0.659749 0.085265 O\n0.690626 0.326797 0.911454 O\n",
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"elements": [
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],
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"volume": 245.92660832734606,
"volume_molar": 7.405023259883331,
"formula_full": "La1 Ni4 Bi3 O12",
"formula_reduced": "LaNi4(BiO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -131.58513544,
"energy_per_atom": -6.579256771999999,
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"band_gap": 0.4340999999999999,
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"updated_at": "2021-11-28T01:34:38.275000Z",
"spacegroup": 1
},
{
"id": "mp-755478",
"created_at": "2022-09-04T14:40:25.888649Z",
"structure_string": "Cd2 Bi2 O6\n1.0\n5.336467 -2.948833 0.000000\n5.336467 2.948833 0.000000\n3.706996 0.000000 4.840628\nCd Bi O\n2 2 6\ndirect\n0.363932 0.363932 0.363932 Cd\n0.634879 0.634879 0.634879 Cd\n0.141882 0.141882 0.141882 Bi\n0.849670 0.849670 0.849670 Bi\n0.740256 0.041868 0.482395 O\n0.041868 0.482395 0.740256 O\n0.482395 0.740256 0.041868 O\n0.567017 0.215735 0.961936 O\n0.961936 0.567017 0.215735 O\n0.215735 0.961936 0.567017 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Cd-O",
"density": 8.052450180825032,
"density_atomic": 0.06563935268964521,
"volume": 152.3476327879377,
"volume_molar": 9.174588891017521,
"formula_full": "Cd2 Bi2 O6",
"formula_reduced": "CdBiO3",
"formula_anonymous": "ABC3",
"energy": -53.73882152,
"energy_per_atom": -5.373882152,
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"energy_uncorrected": -49.61682152,
"band_gap": 0.7669999999999999,
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"is_magnetic": false,
"total_magnetization": 1.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.083000Z",
"spacegroup": 146
},
{
"id": "mp-1025053",
"created_at": "2022-09-04T14:46:00.613039Z",
"structure_string": "Th2 Si2 Te2\n1.0\n-2.072840 2.072840 9.304357\n2.072840 -2.072840 9.304357\n2.072840 2.072840 -9.304357\nTh Si Te\n2 2 2\ndirect\n0.879683 0.879683 0.000000 Th\n0.120317 0.120317 0.000000 Th\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.689447 0.689447 0.000000 Te\n0.310553 0.310553 0.000000 Te\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Si",
"Te"
],
"chemical_system": "Si-Te-Th",
"density": 8.052363405643588,
"density_atomic": 0.03752090734147026,
"volume": 159.91084504954003,
"volume_molar": 16.050093632314653,
"formula_full": "Th2 Si2 Te2",
"formula_reduced": "ThSiTe",
"formula_anonymous": "ABC",
"energy": -38.04527208,
"energy_per_atom": -6.340878679999999,
"energy_above_hull": null,
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"energy_uncorrected": -37.34327208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.032000Z",
"spacegroup": 139
},
{
"id": "mp-1018081",
"created_at": "2022-09-04T14:47:21.117896Z",
"structure_string": "Cr1 Fe3\n1.0\n3.564030 0.000000 0.000000\n0.000000 3.564030 0.000000\n0.000000 0.000000 3.564030\nCr Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"Fe"
],
"chemical_system": "Cr-Fe",
"density": 8.052321342999853,
"density_atomic": 0.08835597797133113,
"volume": 45.27141334226282,
"volume_molar": 6.815770588781219,
"formula_full": "Cr1 Fe3",
"formula_reduced": "CrFe3",
"formula_anonymous": "AB3",
"energy": -34.86309944,
"energy_per_atom": -8.71577486,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -34.86309944,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.155000Z",
"spacegroup": 221
},
{
"id": "mp-1234982",
"created_at": "2022-09-04T14:39:26.272964Z",
"structure_string": "Mg1 Al1 Bi12 O20\n1.0\n-5.145356 -5.664162 5.170780\n-5.065207 5.664162 -5.095631\n5.145356 -5.664162 -5.170780\nMg Al Bi O\n1 1 12 20\ndirect\n0.834094 0.000000 0.834094 Mg\n0.060159 0.000000 0.060159 Al\n0.810892 0.681755 0.490825 Bi\n0.189228 0.691639 0.863488 Bi\n0.809070 0.318245 0.129137 Bi\n0.653220 0.553165 0.793760 Bi\n0.171849 0.308361 0.497589 Bi\n0.724705 0.870153 0.207617 Bi\n0.337464 0.129847 0.854552 Bi\n0.240595 0.446835 0.100055 Bi\n0.426018 0.794528 0.600495 Bi\n0.128413 0.826996 0.308124 Bi\n0.481128 0.173004 0.301417 Bi\n0.805967 0.205472 0.631490 Bi\n0.249946 0.206613 0.248742 O\n0.862071 0.996449 0.052472 O\n0.042128 0.793387 0.043333 O\n0.056022 0.003551 0.865622 O\n0.688500 0.816566 0.418938 O\n0.326650 0.701219 0.093548 O\n0.602372 0.183434 0.871934 O\n0.759752 0.427024 0.638361 O\n0.392328 0.298781 0.625430 O\n0.754373 0.134810 0.356631 O\n0.221822 0.865190 0.619565 O\n0.211338 0.572976 0.332728 O\n0.365236 0.646989 0.731731 O\n0.871356 0.604719 0.216468 O\n0.611749 0.395281 0.266639 O\n0.084742 0.353011 0.718246 O\n0.664599 0.707081 0.658677 O\n0.389570 0.007077 0.013836 O\n0.951596 0.292919 0.957518 O\n0.006759 0.992923 0.382493 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Mg-O",
"density": 8.052257398472467,
"density_atomic": 0.05726639831220511,
"volume": 593.7164026736709,
"volume_molar": 10.516011024769666,
"formula_full": "Mg1 Al1 Bi12 O20",
"formula_reduced": "MgAl(Bi3O5)4",
"formula_anonymous": "ABC12D20",
"energy": -209.23763224,
"energy_per_atom": -6.154048007058824,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -195.49763224000003,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.407000Z",
"spacegroup": 5
},
{
"id": "mp-1217698",
"created_at": "2022-09-04T14:46:32.524806Z",
"structure_string": "Tb2 Ni1 Ge4\n1.0\n0.000000 0.000000 4.077655\n4.103079 0.000000 0.000000\n2.051540 8.222524 0.000000\nTb Ni Ge\n2 1 4\ndirect\n0.250000 0.892465 0.215070 Tb\n0.750000 0.103101 0.793798 Tb\n0.250000 0.685179 0.629642 Ni\n0.250000 0.544099 0.911802 Ge\n0.750000 0.448940 0.102120 Ge\n0.250000 0.257966 0.484069 Ge\n0.750000 0.756551 0.486898 Ge\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Tb",
"density": 8.052249075053627,
"density_atomic": 0.050882979383453535,
"volume": 137.57056062397766,
"volume_molar": 11.835275435852955,
"formula_full": "Tb2 Ni1 Ge4",
"formula_reduced": "Tb2NiGe4",
"formula_anonymous": "AB2C4",
"energy": -38.35796314,
"energy_per_atom": -5.4797090200000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -38.35796314,
"band_gap": 0.0,
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"total_magnetization": 0.0001373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.844000Z",
"spacegroup": 38
},
{
"id": "mp-1207186",
"created_at": "2022-09-04T14:47:56.447738Z",
"structure_string": "Dy1 H1 Se1\n1.0\n1.922150 -3.329262 0.000000\n1.922150 3.329262 0.000000\n0.000000 0.000000 3.906860\nDy H Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.000000 H\n0.666667 0.333333 0.500000 Se\n",
"nsites": 3,
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"elements": [
"Dy",
"H",
"Se"
],
"chemical_system": "Dy-H-Se",
"density": 8.052121621185707,
"density_atomic": 0.05999681009725721,
"volume": 50.00265839361928,
"volume_molar": 10.03743490735236,
"formula_full": "Dy1 H1 Se1",
"formula_reduced": "DyHSe",
"formula_anonymous": "ABC",
"energy": -16.4631654,
"energy_per_atom": -5.4877218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -15.812165399999998,
"band_gap": 1.4876999999999994,
"is_gap_direct": false,
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"total_magnetization": 0.0001177,
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"updated_at": "2021-11-28T01:38:18.074000Z",
"spacegroup": 187
},
{
"id": "mp-1518357",
"created_at": "2022-09-04T14:47:27.254357Z",
"structure_string": "Eu2 Hf1 Nb1 O6\n1.0\n-0.000000 -4.105946 -4.105946\n4.105946 -0.000000 -4.105946\n4.105946 -4.105946 -0.000000\nEu Hf Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748666 0.251334 0.251334 O\n0.251334 0.748666 0.748666 O\n0.748666 0.251334 0.748666 O\n0.251334 0.748666 0.251334 O\n0.748666 0.748666 0.251334 O\n0.251334 0.251334 0.748666 O\n",
"nsites": 10,
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"elements": [
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"Hf",
"Nb",
"O"
],
"chemical_system": "Eu-Hf-Nb-O",
"density": 8.052106162179323,
"density_atomic": 0.07223211046716697,
"volume": 138.4425837113743,
"volume_molar": 8.337207262879794,
"formula_full": "Eu2 Hf1 Nb1 O6",
"formula_reduced": "Eu2HfNbO6",
"formula_anonymous": "ABC2D6",
"energy": -104.21601280000002,
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"updated_at": "2021-11-28T01:38:12.269000Z",
"spacegroup": 225
},
{
"id": "mp-581958",
"created_at": "2022-09-04T14:41:52.563554Z",
"structure_string": "Nd26 Cd116\n1.0\n15.977513 0.000000 0.000000\n-7.988757 13.836933 0.000000\n0.000000 0.000000 15.661938\nNd Cd\n26 116\ndirect\n0.410937 0.205468 0.552385 Nd\n0.871736 0.743473 0.250000 Nd\n0.205468 0.410937 0.052385 Nd\n0.086344 0.543172 0.750000 Nd\n0.794532 0.589063 0.947615 Nd\n0.794532 0.205468 0.552385 Nd\n0.913656 0.456828 0.250000 Nd\n0.794532 0.205468 0.947615 Nd\n0.794532 0.589063 0.552385 Nd\n0.456828 0.913656 0.750000 Nd\n0.128264 0.871736 0.750000 Nd\n0.871736 0.128264 0.250000 Nd\n0.589063 0.794532 0.052385 Nd\n0.589063 0.794532 0.447615 Nd\n0.205468 0.794532 0.447615 Nd\n0.000000 0.000000 0.000000 Nd\n0.456828 0.543172 0.750000 Nd\n0.543172 0.086344 0.250000 Nd\n0.128264 0.256527 0.750000 Nd\n0.743473 0.871736 0.750000 Nd\n0.205468 0.410937 0.447615 Nd\n0.410937 0.205468 0.947615 Nd\n0.000000 0.000000 0.500000 Nd\n0.256527 0.128264 0.250000 Nd\n0.205468 0.794532 0.052385 Nd\n0.543172 0.456828 0.250000 Nd\n0.907463 0.092537 0.655696 Cd\n0.000000 0.198992 0.000000 Cd\n0.634960 0.963931 0.602524 Cd\n0.365040 0.328971 0.397476 Cd\n0.671029 0.634960 0.102524 Cd\n0.600311 0.399689 0.051928 Cd\n0.634960 0.671029 0.897476 Cd\n0.963931 0.634960 0.102524 Cd\n0.200621 0.600311 0.948072 Cd\n0.092537 0.907463 0.344304 Cd\n0.561261 0.122523 0.645430 Cd\n0.814925 0.907463 0.344304 Cd\n0.732659 0.267341 0.750000 Cd\n0.438739 0.877477 0.354570 Cd\n0.328971 0.365040 0.897476 Cd\n0.036069 0.671029 0.897476 Cd\n0.530256 0.765128 0.841578 Cd\n0.801008 0.801008 0.000000 Cd\n0.365040 0.036069 0.397476 Cd\n0.000000 0.198992 0.500000 Cd\n0.918208 0.641660 0.750000 Cd\n0.198992 0.198992 0.500000 Cd\n0.671029 0.036069 0.102524 Cd\n0.600311 0.399689 0.448072 Cd\n0.765128 0.530256 0.341578 Cd\n0.765128 0.530256 0.158422 Cd\n0.963931 0.328971 0.102524 Cd\n0.666667 0.333333 0.595390 Cd\n0.276548 0.918208 0.250000 Cd\n0.469744 0.234872 0.341578 Cd\n0.036069 0.365040 0.602524 Cd\n0.333333 0.666667 0.750000 Cd\n0.723452 0.081792 0.750000 Cd\n0.036069 0.365040 0.897476 Cd\n0.801008 0.000000 0.500000 Cd\n0.600311 0.200621 0.448072 Cd\n0.671029 0.036069 0.397476 Cd\n0.358340 0.081792 0.750000 Cd\n0.918208 0.276548 0.750000 Cd\n0.000000 0.801008 0.000000 Cd\n0.438739 0.561261 0.145430 Cd\n0.122523 0.561261 0.354570 Cd\n0.500000 0.000000 0.500000 Cd\n0.907463 0.814925 0.844304 Cd\n0.092537 0.185075 0.155696 Cd\n0.036069 0.671029 0.602524 Cd\n0.328971 0.365040 0.602524 Cd\n0.561261 0.122523 0.854570 Cd\n0.200621 0.600311 0.551928 Cd\n0.634960 0.671029 0.602524 Cd\n0.438739 0.561261 0.354570 Cd\n0.000000 0.000000 0.250000 Cd\n0.600311 0.200621 0.051928 Cd\n0.799379 0.399689 0.448072 Cd\n0.732659 0.465317 0.750000 Cd\n0.399689 0.799379 0.948072 Cd\n0.666667 0.333333 0.904610 Cd\n0.234872 0.469744 0.841578 Cd\n0.765128 0.234872 0.158422 Cd\n0.276548 0.358340 0.250000 Cd\n0.399689 0.600311 0.551928 Cd\n0.365040 0.036069 0.102524 Cd\n0.765128 0.234872 0.341578 Cd\n0.814925 0.907463 0.155696 Cd\n0.328971 0.963931 0.897476 Cd\n0.877477 0.438739 0.854570 Cd\n0.907463 0.814925 0.655696 Cd\n0.122523 0.561261 0.145430 Cd\n0.963931 0.328971 0.397476 Cd\n0.641660 0.723452 0.250000 Cd\n0.561261 0.438739 0.854570 Cd\n0.469744 0.234872 0.158422 Cd\n0.801008 0.801008 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.185075 0.092537 0.655696 Cd\n0.198992 0.198992 0.000000 Cd\n0.198992 0.000000 0.500000 Cd\n0.081792 0.358340 0.250000 Cd\n0.671029 0.634960 0.397476 Cd\n0.530256 0.765128 0.658422 Cd\n0.799379 0.399689 0.051928 Cd\n0.365040 0.328971 0.102524 Cd\n0.234872 0.765128 0.841578 Cd\n0.666667 0.333333 0.250000 Cd\n0.438739 0.877477 0.145430 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234872 0.765128 0.658422 Cd\n0.333333 0.666667 0.404610 Cd\n0.198992 0.000000 0.000000 Cd\n0.081792 0.723452 0.250000 Cd\n0.000000 0.801008 0.500000 Cd\n0.634960 0.963931 0.897476 Cd\n0.500000 0.500000 0.500000 Cd\n0.185075 0.092537 0.844304 Cd\n0.534683 0.267341 0.750000 Cd\n0.092537 0.907463 0.155696 Cd\n0.907463 0.092537 0.844304 Cd\n0.561261 0.438739 0.645430 Cd\n0.358340 0.276548 0.750000 Cd\n0.267341 0.732659 0.250000 Cd\n0.963931 0.634960 0.397476 Cd\n0.333333 0.666667 0.095390 Cd\n0.267341 0.534683 0.250000 Cd\n0.801008 0.000000 0.000000 Cd\n0.641660 0.918208 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.877477 0.438739 0.645430 Cd\n0.328971 0.963931 0.602524 Cd\n0.000000 0.500000 0.000000 Cd\n0.092537 0.185075 0.344304 Cd\n0.399689 0.600311 0.948072 Cd\n0.234872 0.469744 0.658422 Cd\n0.723452 0.641660 0.750000 Cd\n0.399689 0.799379 0.551928 Cd\n0.465317 0.732659 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
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"Cd"
],
"chemical_system": "Cd-Nd",
"density": 8.052012637600848,
"density_atomic": 0.04101038310543387,
"volume": 3462.5377586678783,
"volume_molar": 14.684429415149912,
"formula_full": "Nd26 Cd116",
"formula_reduced": "Nd13Cd58",
"formula_anonymous": "A13B58",
"energy": -266.3671589,
"energy_per_atom": -1.8758250626760562,
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{
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"elements": [
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],
"chemical_system": "Sn-Yb",
"density": 8.051888058794075,
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"volume": 503.749223387569,
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"formula_full": "Yb10 Sn6",
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{
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"created_at": "2022-09-04T14:48:01.592290Z",
"structure_string": "Co2 Sb2 Te2\n1.0\n0.000000 0.000000 3.821160\n5.316609 -0.057471 0.000000\n-0.069065 6.259918 0.000000\nCo Sb Te\n2 2 2\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.718665 0.137809 Sb\n0.500000 0.281335 0.862191 Sb\n0.000000 0.225417 0.356897 Te\n0.000000 0.774583 0.643103 Te\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Co-Sb-Te",
"density": 8.05186047034843,
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"volume": 127.15890846585393,
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"formula_full": "Co2 Sb2 Te2",
"formula_reduced": "CoSbTe",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:22.612000Z",
"spacegroup": 10
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}