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{
"id": "mp-1185033",
"created_at": "2022-09-04T14:47:12.820910Z",
"structure_string": "K1 Ac3\n1.0\n0.000000 4.592685 4.592685\n4.592685 0.000000 4.592685\n4.592685 4.592685 0.000000\nK Ac\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.500000 0.500000 0.500000 Ac\n",
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{
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"structure_string": "Rb4 Zr4 N12 O44\n1.0\n6.060129 0.000000 0.000000\n0.000000 9.947535 0.000000\n0.000000 0.000000 17.188511\nRb Zr N O\n4 4 12 44\ndirect\n0.750000 0.500000 0.829727 Rb\n0.250000 0.000000 0.670273 Rb\n0.250000 0.500000 0.170273 Rb\n0.750000 0.000000 0.329727 Rb\n0.250000 0.500000 0.559204 Zr\n0.750000 0.000000 0.940796 Zr\n0.750000 0.500000 0.440796 Zr\n0.250000 0.000000 0.059204 Zr\n0.415904 0.661122 0.676801 N\n0.915904 0.838878 0.823199 N\n0.584096 0.161122 0.823199 N\n0.084096 0.338878 0.676801 N\n0.584096 0.338878 0.323199 N\n0.084096 0.161122 0.176801 N\n0.415904 0.838878 0.176801 N\n0.915904 0.661122 0.323199 N\n0.250000 0.000000 0.423007 N\n0.750000 0.500000 0.076993 N\n0.750000 0.000000 0.576993 N\n0.250000 0.500000 0.923007 N\n0.512752 0.394516 0.507304 O\n0.012752 0.105484 0.992696 O\n0.487248 0.894516 0.992696 O\n0.987248 0.605484 0.507304 O\n0.487248 0.605484 0.492696 O\n0.987248 0.894516 0.007304 O\n0.512752 0.105484 0.007304 O\n0.012752 0.394516 0.492696 O\n0.265026 0.700762 0.628559 O\n0.765026 0.799238 0.871441 O\n0.734974 0.200762 0.871441 O\n0.234974 0.299238 0.628559 O\n0.734974 0.299238 0.371441 O\n0.234974 0.200762 0.128559 O\n0.265026 0.799238 0.128559 O\n0.765026 0.700762 0.371441 O\n0.480181 0.538377 0.667141 O\n0.980181 0.961623 0.832859 O\n0.519819 0.038377 0.832859 O\n0.019819 0.461623 0.667141 O\n0.519819 0.461623 0.332859 O\n0.019819 0.038377 0.167141 O\n0.480181 0.961623 0.167141 O\n0.980181 0.538377 0.332859 O\n0.491129 0.734089 0.727587 O\n0.991129 0.765911 0.772413 O\n0.508871 0.234089 0.772413 O\n0.008871 0.265911 0.727587 O\n0.508871 0.265911 0.272413 O\n0.008871 0.234089 0.227587 O\n0.491129 0.765911 0.227587 O\n0.991129 0.734089 0.272413 O\n0.250000 0.000000 0.349098 O\n0.750000 0.500000 0.150902 O\n0.750000 0.000000 0.650902 O\n0.250000 0.500000 0.849098 O\n0.345758 0.092868 0.458963 O\n0.845758 0.407132 0.041037 O\n0.654242 0.592868 0.041037 O\n0.154242 0.907132 0.458963 O\n0.654242 0.907132 0.541037 O\n0.154242 0.592868 0.958963 O\n0.345758 0.407132 0.958963 O\n0.845758 0.092868 0.541037 O\n",
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"volume": 1036.1809443561385,
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"formula_full": "Rb4 Zr4 N12 O44",
"formula_reduced": "RbZrN3O11",
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"energy": -446.73968363,
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"spacegroup": 60
},
{
"id": "mp-1785424",
"created_at": "2022-09-04T14:47:12.851827Z",
"structure_string": "Mg4 Fe4 O8\n1.0\n2.914704 0.004697 0.601008\n1.391168 8.295562 0.549179\n-0.208503 0.167444 8.526068\nMg Fe O\n4 4 8\ndirect\n0.357656 0.063334 0.230768 Mg\n0.637953 0.916744 0.796997 Mg\n0.079958 0.706859 0.134981 Mg\n0.916419 0.273959 0.892905 Mg\n0.622854 0.184139 0.567709 Fe\n0.202907 0.377952 0.215809 Fe\n0.793703 0.602523 0.811229 Fe\n0.375357 0.792867 0.458693 Fe\n0.814846 0.755930 0.612958 O\n0.365285 0.423867 0.846665 O\n0.627862 0.558156 0.186486 O\n0.182177 0.222325 0.414628 O\n0.079443 0.096060 0.737574 O\n0.847229 0.198159 0.117279 O\n0.916644 0.884109 0.290147 O\n0.147983 0.782355 0.910786 O\n",
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"volume": 207.00797397380092,
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"formula_full": "Mg4 Fe4 O8",
"formula_reduced": "MgFeO2",
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{
"id": "mp-772213",
"created_at": "2022-09-04T14:47:12.869395Z",
"structure_string": "La4 Cu1 O8\n1.0\n2.643803 -6.530893 0.000000\n2.643803 6.530893 0.000000\n0.000000 0.000000 5.276717\nLa Cu O\n4 1 8\ndirect\n0.865603 0.134397 0.000000 La\n0.134397 0.865603 0.000000 La\n0.363561 0.636439 0.500000 La\n0.636439 0.363561 0.500000 La\n0.500000 0.500000 0.000000 Cu\n0.318527 0.681473 0.000000 O\n0.681473 0.318527 0.000000 O\n0.254308 0.254308 0.756183 O\n0.745692 0.745692 0.756183 O\n0.814055 0.185945 0.500000 O\n0.185945 0.814055 0.500000 O\n0.254308 0.254308 0.243817 O\n0.745692 0.745692 0.243817 O\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Cu-La-O",
"density": 6.808775945095011,
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"volume": 182.2197548378673,
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"formula_full": "La4 Cu1 O8",
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"formula_anonymous": "AB4C8",
"energy": -103.84624975,
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"spacegroup": 65
},
{
"id": "mp-1206355",
"created_at": "2022-09-04T14:47:12.878092Z",
"structure_string": "Ce2 C2 O2\n1.0\n1.937881 3.425570 0.000000\n-1.937881 3.425570 0.000000\n0.000000 0.852264 6.780642\nCe C O\n2 2 2\ndirect\n0.306657 0.306657 0.225085 Ce\n0.693343 0.693343 0.774915 Ce\n0.943254 0.943254 0.431271 C\n0.056746 0.056746 0.568729 C\n0.651819 0.651819 0.123220 O\n0.348181 0.348181 0.876780 O\n",
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"density": 6.202310008147961,
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"volume": 90.02450919039525,
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"formula_full": "Ce2 C2 O2",
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"energy": -52.84854100000001,
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{
"id": "mp-1212782",
"created_at": "2022-09-04T14:47:12.883013Z",
"structure_string": "In4 P4 O24\n1.0\n9.146655 0.000000 0.000000\n0.000000 5.362448 0.000000\n0.000000 4.158670 9.692821\nIn P O\n4 4 24\ndirect\n0.816287 0.889606 0.676749 In\n0.183713 0.110394 0.323251 In\n0.316287 0.110394 0.823251 In\n0.683713 0.889606 0.176749 In\n0.141729 0.729595 0.646143 P\n0.858271 0.270405 0.353857 P\n0.641729 0.270405 0.853857 P\n0.358271 0.729595 0.146143 P\n0.204587 0.477766 0.759436 O\n0.795413 0.522234 0.240564 O\n0.704587 0.522234 0.740564 O\n0.295413 0.477766 0.259436 O\n0.985970 0.702166 0.604223 O\n0.014030 0.297834 0.395777 O\n0.485970 0.297834 0.895777 O\n0.514030 0.702166 0.104223 O\n0.135569 0.969650 0.713147 O\n0.864431 0.030350 0.286853 O\n0.635569 0.030350 0.786853 O\n0.364431 0.969650 0.213147 O\n0.248215 0.862404 0.525446 O\n0.751785 0.137596 0.474554 O\n0.748215 0.137596 0.974554 O\n0.251785 0.862404 0.025446 O\n0.492882 0.981862 0.731933 O\n0.507118 0.018138 0.268067 O\n0.992882 0.018138 0.768067 O\n0.007118 0.981862 0.231933 O\n0.438777 0.491140 0.525845 O\n0.561223 0.508860 0.474155 O\n0.938777 0.508860 0.974155 O\n0.061223 0.491140 0.025845 O\n",
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{
"id": "mp-1003854",
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"structure_string": "K4 Mn4 O8\n1.0\n-3.203208 3.203208 5.394211\n3.203208 -3.203208 5.394211\n3.203208 3.203208 -5.394211\nK Mn O\n4 4 8\ndirect\n0.126219 0.378007 0.748211 K\n0.629796 0.378007 0.251789 K\n0.621993 0.370204 0.748211 K\n0.621993 0.873781 0.251789 K\n0.118619 0.868727 0.249892 Mn\n0.131273 0.881381 0.750108 Mn\n0.131273 0.381165 0.249892 Mn\n0.618835 0.868727 0.750108 Mn\n0.316182 0.124953 0.191229 O\n0.875047 0.683818 0.808771 O\n0.875047 0.066276 0.191229 O\n0.933724 0.124953 0.808771 O\n0.366873 0.059508 0.692635 O\n0.940492 0.633127 0.307365 O\n0.325761 0.633127 0.692635 O\n0.366873 0.674239 0.307365 O\n",
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"formula_full": "K4 Mn4 O8",
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{
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{
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{
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"structure_string": "Mn2 Fe9 N8\n1.0\n8.856401 -0.531862 0.165504\n1.031171 3.649582 0.000000\n1.996288 -0.564040 5.658519\nMn Fe N\n2 9 8\ndirect\n0.356237 0.821881 0.785097 Mn\n0.643763 0.178119 0.214903 Mn\n0.000000 0.500000 0.500000 Fe\n0.029811 0.985094 0.753616 Fe\n0.970189 0.014906 0.246384 Fe\n0.699282 0.650359 0.490852 Fe\n0.300718 0.349641 0.509148 Fe\n0.840707 0.579647 0.983027 Fe\n0.159293 0.420353 0.016973 Fe\n0.406066 0.796967 0.187988 Fe\n0.593934 0.203033 0.812012 Fe\n0.209849 0.895076 0.088317 N\n0.790151 0.104924 0.911683 N\n0.281016 0.859492 0.533915 N\n0.718984 0.140508 0.466085 N\n0.553403 0.723298 0.820214 N\n0.446597 0.276702 0.179786 N\n0.928321 0.535839 0.246350 N\n0.071679 0.464161 0.753650 N\n",
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{
"id": "mp-1278182",
"created_at": "2022-09-04T14:47:12.858751Z",
"structure_string": "Y2 Mn8 Cu6 O24\n1.0\n-3.025513 5.259799 -2.091285\n2.940034 5.286162 8.549938\n6.044469 -0.037032 -2.172715\nY Mn Cu O\n2 8 6 24\ndirect\n0.499377 0.499107 0.500573 Y\n0.000652 0.001217 0.999414 Y\n0.000880 0.999850 0.501108 Mn\n0.499503 0.500017 0.999065 Mn\n0.752433 0.249028 0.747971 Mn\n0.247405 0.750847 0.251734 Mn\n0.499042 0.999801 0.999434 Mn\n0.001369 0.499927 0.500649 Mn\n0.251883 0.249127 0.247730 Mn\n0.748171 0.750833 0.752453 Mn\n0.499698 0.999860 0.499746 Cu\n0.251706 0.249524 0.748311 Cu\n0.748048 0.750530 0.251782 Cu\n0.751206 0.250410 0.248861 Cu\n0.248920 0.749637 0.751558 Cu\n0.000154 0.499986 0.999460 Cu\n0.236614 0.061119 0.763532 O\n0.736511 0.566501 0.263512 O\n0.266814 0.437655 0.733314 O\n0.759872 0.934817 0.240184 O\n0.440406 0.264752 0.559665 O\n0.931829 0.762322 0.068151 O\n0.381846 0.084204 0.209782 O\n0.884486 0.585609 0.719312 O\n0.018584 0.152112 0.323522 O\n0.517569 0.653040 0.823386 O\n0.676372 0.152078 0.981243 O\n0.176614 0.653024 0.482475 O\n0.790288 0.084173 0.618269 O\n0.280474 0.585585 0.115389 O\n0.483136 0.348385 0.174545 O\n0.980479 0.846519 0.678295 O\n0.063416 0.235720 0.936672 O\n0.564285 0.737204 0.435680 O\n0.115821 0.414378 0.280226 O\n0.618172 0.915961 0.790797 O\n0.825325 0.348362 0.516665 O\n0.321731 0.846515 0.019547 O\n0.719640 0.414319 0.884085 O\n0.209267 0.915942 0.381906 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-Y",
"density": 5.6510655102056315,
"density_atomic": 0.09845815665269783,
"volume": 406.2639537432775,
"volume_molar": 6.116446787890365,
"formula_full": "Y2 Mn8 Cu6 O24",
"formula_reduced": "YMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -303.23290774,
"energy_per_atom": -7.580822693499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.40090774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9360738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.367000Z",
"spacegroup": 12
},
{
"id": "mp-1078804",
"created_at": "2022-09-04T14:47:12.859611Z",
"structure_string": "Th3 In3 Ni3\n1.0\n3.698766 -6.406450 0.000000\n3.698766 6.406450 0.000000\n0.000000 0.000000 4.136078\nTh In Ni\n3 3 3\ndirect\n0.416555 0.000000 0.500000 Th\n0.000000 0.416555 0.500000 Th\n0.583445 0.583445 0.500000 Th\n0.754773 0.000000 0.000000 In\n0.000000 0.754773 0.000000 In\n0.245227 0.245227 0.000000 In\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Th",
"In",
"Ni"
],
"chemical_system": "In-Ni-Th",
"density": 10.30673632877547,
"density_atomic": 0.04591446155756768,
"volume": 196.01667306314317,
"volume_molar": 13.115999961034985,
"formula_full": "Th3 In3 Ni3",
"formula_reduced": "ThInNi",
"formula_anonymous": "ABC",
"energy": -52.11707331,
"energy_per_atom": -5.790785923333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.11707331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038345,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.636000Z",
"spacegroup": 189
}
]
}