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{
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"results": [
{
"id": "mp-1661410",
"created_at": "2022-09-04T14:47:31.149320Z",
"structure_string": "Li4 Mn6 Fe2 O16\n1.0\n5.853059 -0.062863 -0.008070\n2.871836 5.101544 0.008764\n-0.012546 0.022800 9.486592\nLi Mn Fe O\n4 6 2 16\ndirect\n0.659434 0.675297 0.889296 Li\n0.324815 0.340442 0.389266 Li\n0.007916 0.000891 0.998542 Li\n0.999580 0.991613 0.498571 Li\n0.170054 0.167393 0.713135 Mn\n0.169450 0.658447 0.714812 Mn\n0.660450 0.170504 0.716417 Mn\n0.341386 0.830710 0.214911 Mn\n0.829484 0.339697 0.216534 Mn\n0.832315 0.830253 0.213156 Mn\n0.337543 0.328340 0.994944 Fe\n0.671672 0.662548 0.494931 Fe\n0.649813 0.698650 0.101422 O\n0.301653 0.349978 0.601417 O\n0.017938 0.971553 0.313161 O\n0.028394 0.981934 0.813096 O\n0.322111 0.839237 0.602290 O\n0.841984 0.315863 0.601850 O\n0.169366 0.159269 0.105909 O\n0.840968 0.830290 0.605815 O\n0.160525 0.678185 0.102233 O\n0.683848 0.158229 0.101969 O\n0.511951 0.527013 0.335384 O\n0.524786 0.962802 0.333837 O\n0.957869 0.525870 0.332870 O\n0.037203 0.474975 0.833776 O\n0.474306 0.042181 0.832836 O\n0.472883 0.488140 0.835461 O\n",
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"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.224948163484298,
"density_atomic": 0.09825367041954014,
"volume": 284.9766312081866,
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"formula_full": "Li4 Mn6 Fe2 O16",
"formula_reduced": "Li2Mn3FeO8",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:38:11.683000Z",
"spacegroup": 9
},
{
"id": "mp-1078641",
"created_at": "2022-09-04T14:47:31.324423Z",
"structure_string": "Sm3 Zn3 Ni3\n1.0\n3.569209 -6.182050 0.000000\n3.569209 6.182050 0.000000\n0.000000 0.000000 3.803617\nSm Zn Ni\n3 3 3\ndirect\n0.412731 0.412731 0.500000 Sm\n0.587269 0.000000 0.500000 Sm\n0.000000 0.587269 0.500000 Sm\n0.762754 0.762754 0.000000 Zn\n0.237246 0.000000 0.000000 Zn\n0.000000 0.237246 0.000000 Zn\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 9,
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"elements": [
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"Zn",
"Ni"
],
"chemical_system": "Ni-Sm-Zn",
"density": 8.145578636929729,
"density_atomic": 0.05361807789357491,
"volume": 167.8538350043778,
"volume_molar": 11.23154912780198,
"formula_full": "Sm3 Zn3 Ni3",
"formula_reduced": "SmZnNi",
"formula_anonymous": "ABC",
"energy": -39.01592396000001,
"energy_per_atom": -4.335102662222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -39.01592396000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028961,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.148000Z",
"spacegroup": 189
},
{
"id": "mp-1214135",
"created_at": "2022-09-04T14:47:31.473047Z",
"structure_string": "Ca4 Ta2 In2 O12\n1.0\n5.775765 0.000000 0.000000\n0.000000 5.574180 0.000000\n0.000000 5.570163 8.011461\nCa Ta In O\n4 2 2 12\ndirect\n0.444738 0.235574 0.750006 Ca\n0.555262 0.764426 0.249994 Ca\n0.944738 0.764426 0.749994 Ca\n0.055262 0.235574 0.250006 Ca\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.038957 0.368555 0.738179 O\n0.961043 0.631445 0.261821 O\n0.538957 0.631445 0.761821 O\n0.461043 0.368555 0.238179 O\n0.689136 0.844567 0.946427 O\n0.310864 0.155433 0.053573 O\n0.189136 0.155433 0.553573 O\n0.810864 0.844567 0.446427 O\n0.211455 0.742604 0.941400 O\n0.788545 0.257396 0.058600 O\n0.711455 0.257396 0.558600 O\n0.288545 0.742604 0.441400 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"In",
"O"
],
"chemical_system": "Ca-In-O-Ta",
"density": 6.076362392266763,
"density_atomic": 0.07754035221446907,
"volume": 257.9302186387024,
"volume_molar": 7.766460414499208,
"formula_full": "Ca4 Ta2 In2 O12",
"formula_reduced": "Ca2TaInO6",
"formula_anonymous": "ABC2D6",
"energy": -158.88958276,
"energy_per_atom": -7.944479138,
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"energy_uncorrected": -150.64558276,
"band_gap": 3.8494,
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"total_magnetization": 6.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.396000Z",
"spacegroup": 14
},
{
"id": "mp-1210644",
"created_at": "2022-09-04T14:47:31.490435Z",
"structure_string": "Nd2 Hf2 O28\n1.0\n-5.388277 -5.388277 0.000000\n-5.388277 0.000000 -5.388277\n0.000000 -5.388277 -5.388277\nNd Hf O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Hf\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.517004 0.517004 0.180902 O\n0.785091 0.180902 0.517004 O\n0.180902 0.785091 0.517004 O\n0.517004 0.180902 0.517004 O\n0.964909 0.232996 0.569098 O\n0.232996 0.232996 0.569098 O\n0.517004 0.517004 0.785091 O\n0.180902 0.517004 0.785091 O\n0.232996 0.569098 0.232996 O\n0.964909 0.569098 0.232996 O\n0.785091 0.517004 0.180902 O\n0.232996 0.964909 0.232996 O\n0.569098 0.964909 0.232996 O\n0.517004 0.785091 0.517004 O\n0.569098 0.232996 0.964909 O\n0.232996 0.232996 0.964909 O\n0.180902 0.517004 0.517004 O\n0.517004 0.180902 0.785091 O\n0.785091 0.517004 0.517004 O\n0.517004 0.785091 0.180902 O\n0.232996 0.569098 0.964909 O\n0.569098 0.232996 0.232996 O\n0.232996 0.964909 0.569098 O\n0.964909 0.232996 0.232996 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nd",
"Hf",
"O"
],
"chemical_system": "Hf-Nd-O",
"density": 5.80319517629123,
"density_atomic": 0.10227517735530264,
"volume": 312.8813933886657,
"volume_molar": 5.88817435053587,
"formula_full": "Nd2 Hf2 O28",
"formula_reduced": "NdHfO14",
"formula_anonymous": "ABC14",
"energy": -186.89957477,
"energy_per_atom": -5.8406117115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -167.66357477,
"band_gap": 0.0,
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"total_magnetization": 0.0375459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.722000Z",
"spacegroup": 227
},
{
"id": "mp-31285",
"created_at": "2022-09-04T14:47:31.631022Z",
"structure_string": "Cs8 Pd4 Se32\n1.0\n-7.690665 7.690665 6.746022\n7.690665 -7.690665 6.746022\n7.690665 7.690665 -6.746022\nCs Pd Se\n8 4 32\ndirect\n0.616409 0.883591 0.500000 Cs\n0.133591 0.133591 0.767181 Cs\n0.366409 0.366409 0.232819 Cs\n0.383591 0.116409 0.500000 Cs\n0.866409 0.633591 0.000000 Cs\n0.883591 0.383591 0.267181 Cs\n0.116409 0.616409 0.732819 Cs\n0.633591 0.866409 0.000000 Cs\n0.750000 0.250000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.250000 0.750000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.792097 0.129277 0.849909 Se\n0.192189 0.542097 0.162821 Se\n0.379277 0.029368 0.837179 Se\n0.279368 0.942189 0.150091 Se\n0.370723 0.707903 0.150091 Se\n0.957903 0.307811 0.837179 Se\n0.470632 0.120723 0.162821 Se\n0.557811 0.220632 0.849909 Se\n0.457903 0.620723 0.650091 Se\n0.057811 0.207903 0.337179 Se\n0.870723 0.720632 0.662821 Se\n0.970632 0.807811 0.349909 Se\n0.771660 0.400482 0.686885 Se\n0.650482 0.463597 0.128822 Se\n0.334775 0.521660 0.871178 Se\n0.713597 0.084775 0.313115 Se\n0.099518 0.728340 0.313115 Se\n0.036403 0.849518 0.871178 Se\n0.978340 0.165225 0.128822 Se\n0.415225 0.786403 0.686885 Se\n0.478340 0.349518 0.813115 Se\n0.599518 0.286403 0.371178 Se\n0.915225 0.228340 0.628822 Se\n0.536403 0.665225 0.186885 Se\n0.150482 0.021660 0.186885 Se\n0.213597 0.900482 0.628822 Se\n0.271660 0.584775 0.371178 Se\n0.834775 0.963597 0.813115 Se\n0.692189 0.529368 0.650091 Se\n0.779368 0.629277 0.337179 Se\n0.292097 0.442189 0.662821 Se\n0.879277 0.042097 0.349909 Se\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Cs",
"Pd",
"Se"
],
"chemical_system": "Cs-Pd-Se",
"density": 4.178002804455773,
"density_atomic": 0.027568754345949763,
"volume": 1596.009723466676,
"volume_molar": 21.844080020556813,
"formula_full": "Cs8 Pd4 Se32",
"formula_reduced": "Cs2PdSe8",
"formula_anonymous": "AB2C8",
"energy": -177.04278977,
"energy_per_atom": -4.0236997675,
"energy_above_hull": null,
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"energy_uncorrected": -161.93878977,
"band_gap": 1.1887,
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"total_magnetization": 5.94e-05,
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"updated_at": "2021-11-28T01:38:10.217000Z",
"spacegroup": 142
},
{
"id": "mp-1111877",
"created_at": "2022-09-04T14:47:31.819877Z",
"structure_string": "Cs2 K1 Bi1 Cl6\n1.0\n0.000000 5.747263 5.747263\n5.747263 0.000000 5.747263\n5.747263 5.747263 0.000000\nCs K Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Bi\n0.763304 0.236696 0.236696 Cl\n0.236696 0.236696 0.763304 Cl\n0.236696 0.763304 0.763304 Cl\n0.236696 0.763304 0.236696 Cl\n0.763304 0.236696 0.763304 Cl\n0.763304 0.763304 0.236696 Cl\n",
"nsites": 10,
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"elements": [
"Cs",
"K",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Cs-K",
"density": 3.1778677981877457,
"density_atomic": 0.026338242407437092,
"volume": 379.6760560293239,
"volume_molar": 22.86462652610235,
"formula_full": "Cs2 K1 Bi1 Cl6",
"formula_reduced": "Cs2KBiCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.81328689,
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"updated_at": "2021-11-28T01:38:15.761000Z",
"spacegroup": 225
},
{
"id": "mp-1174322",
"created_at": "2022-09-04T14:47:31.906421Z",
"structure_string": "Li8 Mn6 O14\n1.0\n3.004305 0.000000 0.000000\n0.153115 5.108123 0.000000\n0.291797 0.160312 16.989173\nLi Mn O\n8 6 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.935750 0.650592 0.138136 Li\n0.353744 0.779856 0.286068 Li\n0.785525 0.928974 0.428217 Li\n0.214475 0.071026 0.571783 Li\n0.646256 0.220144 0.713932 Li\n0.064250 0.349408 0.861864 Li\n0.000000 0.000000 0.000000 Li\n0.565164 0.865142 0.862682 Mn\n0.434836 0.134858 0.137318 Mn\n0.867974 0.288728 0.283368 Mn\n0.286296 0.429051 0.427819 Mn\n0.713704 0.570949 0.572181 Mn\n0.132026 0.711272 0.716632 Mn\n0.064689 0.704157 0.918882 O\n0.453661 0.840003 0.078176 O\n0.925081 0.995153 0.207293 O\n0.290838 0.124600 0.356858 O\n0.715337 0.268083 0.501137 O\n0.145457 0.406456 0.644886 O\n0.570458 0.559451 0.785946 O\n0.935311 0.295843 0.081118 O\n0.429542 0.440549 0.214054 O\n0.854543 0.593544 0.355114 O\n0.284663 0.731917 0.498863 O\n0.709162 0.875400 0.643142 O\n0.074919 0.004847 0.792707 O\n0.546339 0.159997 0.921824 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 3.8796649549291486,
"density_atomic": 0.1073941007316172,
"volume": 260.7219559477786,
"volume_molar": 5.607515421214436,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -198.79443848,
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"updated_at": "2021-11-28T01:38:15.552000Z",
"spacegroup": 2
},
{
"id": "mp-1246842",
"created_at": "2022-09-04T14:47:32.281488Z",
"structure_string": "Mn1 Cd2 N2\n1.0\n2.905412 -0.014765 0.451916\n-1.465492 2.538309 0.000000\n1.336904 0.771862 9.929968\nMn Cd N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.440025 0.220012 0.181454 Cd\n0.559975 0.779988 0.818546 Cd\n0.523314 0.261658 0.610015 N\n0.476686 0.738342 0.389985 N\n",
"nsites": 5,
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"elements": [
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"Cd",
"N"
],
"chemical_system": "Cd-Mn-N",
"density": 7.200981953364887,
"density_atomic": 0.07045007886948991,
"volume": 70.9722413407456,
"volume_molar": 8.548096548133223,
"formula_full": "Mn1 Cd2 N2",
"formula_reduced": "Mn(CdN)2",
"formula_anonymous": "AB2C2",
"energy": -27.09383500000001,
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"updated_at": "2021-11-28T01:38:10.895000Z",
"spacegroup": 166
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{
"id": "mp-1042609",
"created_at": "2022-09-04T14:47:31.288602Z",
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"formula_full": "Co8 Sb16 O56",
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},
{
"id": "mp-637292",
"created_at": "2022-09-04T14:47:31.384846Z",
"structure_string": "Na1 Cr1 S2\n1.0\n1.788474 -3.097727 0.000000\n1.788474 3.097727 0.000000\n0.000000 0.000000 6.610871\nNa Cr S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.804371 S\n0.666667 0.333333 0.195629 S\n",
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{
"id": "mp-559620",
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"structure_string": "Cu5 Bi2 B4 O14\n1.0\n3.588955 0.021333 0.481188\n0.737832 8.671769 3.170491\n0.118197 0.462901 10.227413\nCu Bi B O\n5 2 4 14\ndirect\n0.042078 0.422057 0.004071 Cu\n0.099590 0.601069 0.658815 Cu\n0.548748 0.420634 0.504288 Cu\n0.981347 0.241374 0.353179 Cu\n0.052738 0.921219 0.506507 Cu\n0.560595 0.777683 0.832570 Bi\n0.525308 0.067242 0.177437 Bi\n0.909303 0.125701 0.676905 B\n0.551579 0.286500 0.814176 B\n0.192623 0.719197 0.334960 B\n0.544539 0.560000 0.195214 B\n0.387735 0.080000 0.388254 O\n0.979838 0.225198 0.169808 O\n0.175794 0.597068 0.464227 O\n0.462974 0.290424 0.947377 O\n0.701358 0.767377 0.621483 O\n0.625230 0.555493 0.062136 O\n0.438892 0.408676 0.695977 O\n0.034997 0.973788 0.689443 O\n0.347931 0.696416 0.209527 O\n0.064058 0.870707 0.323507 O\n0.110210 0.620695 0.840560 O\n0.761137 0.151657 0.801498 O\n0.924245 0.246248 0.546859 O\n0.654055 0.436278 0.312422 O\n",
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{
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]
}