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{
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"results": [
{
"id": "mp-1228026",
"created_at": "2022-09-04T14:39:07.617994Z",
"structure_string": "Cs4 Re8 Os4 Se16 Cl12\n1.0\n9.116202 5.257185 0.000000\n-9.116202 5.257185 0.000000\n0.000000 0.110255 15.573432\nCs Re Os Se Cl\n4 8 4 16 12\ndirect\n0.999235 0.999363 0.499983 Cs\n0.999363 0.999235 0.999983 Cs\n0.334347 0.667362 0.249992 Cs\n0.667362 0.334347 0.749992 Cs\n0.665454 0.476915 0.318670 Re\n0.521726 0.188107 0.319404 Re\n0.476915 0.665454 0.818670 Re\n0.188107 0.521726 0.819404 Re\n0.188897 0.666324 0.681325 Re\n0.477801 0.811816 0.680681 Re\n0.666324 0.188897 0.181325 Re\n0.811816 0.477801 0.180681 Re\n0.812863 0.333610 0.320199 Os\n0.333610 0.812863 0.820199 Os\n0.334039 0.520756 0.679722 Os\n0.520756 0.334039 0.179722 Os\n0.667599 0.332482 0.449121 Se\n0.332482 0.667599 0.949121 Se\n0.334274 0.665729 0.550887 Se\n0.665729 0.334274 0.050887 Se\n0.943795 0.609252 0.317687 Se\n0.386716 0.331292 0.315172 Se\n0.670207 0.058221 0.318851 Se\n0.331292 0.386716 0.815172 Se\n0.609252 0.943795 0.817687 Se\n0.058221 0.670207 0.818851 Se\n0.058592 0.387608 0.682463 Se\n0.609716 0.665645 0.681142 Se\n0.332352 0.944708 0.684680 Se\n0.665645 0.609716 0.181142 Se\n0.387608 0.058592 0.182463 Se\n0.944708 0.332352 0.184680 Se\n0.004738 0.338395 0.406672 Cl\n0.661738 0.664440 0.405111 Cl\n0.334517 0.995389 0.407278 Cl\n0.664440 0.661738 0.905111 Cl\n0.338395 0.004738 0.906672 Cl\n0.995389 0.334517 0.907278 Cl\n0.997361 0.661905 0.594786 Cl\n0.339707 0.334742 0.592445 Cl\n0.666526 0.004373 0.593733 Cl\n0.334742 0.339707 0.092445 Cl\n0.661905 0.997361 0.094786 Cl\n0.004373 0.666526 0.093733 Cl\n",
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],
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"volume": 1492.7309122567253,
"volume_molar": 20.430535614575476,
"formula_full": "Cs4 Re8 Os4 Se16 Cl12",
"formula_reduced": "CsRe2OsSe4Cl3",
"formula_anonymous": "ABC2D3E4",
"energy": -275.98291254000003,
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"updated_at": "2021-11-28T01:34:38.079000Z",
"spacegroup": 9
},
{
"id": "mp-18769",
"created_at": "2022-09-04T14:39:09.594025Z",
"structure_string": "Ce4 V4 O12\n1.0\n5.436299 0.000000 0.000000\n0.000000 5.799305 0.000000\n0.000000 0.000000 7.837430\nCe V O\n4 4 12\ndirect\n0.520103 0.568632 0.250000 Ce\n0.020103 0.931368 0.750000 Ce\n0.479897 0.431368 0.750000 Ce\n0.979897 0.068632 0.250000 Ce\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.189254 0.193524 0.560389 O\n0.689254 0.306476 0.439611 O\n0.810746 0.806476 0.439611 O\n0.310746 0.693524 0.560389 O\n0.810746 0.806476 0.060389 O\n0.310746 0.693524 0.939611 O\n0.189254 0.193524 0.939611 O\n0.689254 0.306476 0.060389 O\n0.118599 0.454017 0.250000 O\n0.618599 0.045983 0.750000 O\n0.881401 0.545983 0.750000 O\n0.381401 0.954017 0.250000 O\n",
"nsites": 20,
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"elements": [
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"V",
"O"
],
"chemical_system": "Ce-O-V",
"density": 6.426214711827085,
"density_atomic": 0.08094257857474071,
"volume": 247.0887430591603,
"volume_molar": 7.440015954568683,
"formula_full": "Ce4 V4 O12",
"formula_reduced": "CeVO3",
"formula_anonymous": "ABC3",
"energy": -183.97490575,
"energy_per_atom": -9.1987452875,
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"spacegroup": 62
},
{
"id": "mp-1353912",
"created_at": "2022-09-04T14:39:09.602820Z",
"structure_string": "Li5 Fe3 Sb2 P6 O24\n1.0\n8.820993 0.000000 0.000000\n-0.057679 8.917850 0.000000\n-4.302795 -4.477656 6.425901\nLi Fe Sb P O\n5 3 2 6 24\ndirect\n0.772206 0.122097 0.540389 Li\n0.313745 0.837462 0.497525 Li\n0.320523 0.162642 0.996232 Li\n0.312243 0.681242 0.146558 Li\n0.532792 0.814237 0.366118 Li\n0.535915 0.163541 0.686054 Fe\n0.967246 0.333522 0.319694 Fe\n0.050609 0.652895 0.689135 Fe\n0.012106 0.991277 0.029619 Sb\n0.553968 0.489191 0.024817 Sb\n0.745673 0.753227 0.792279 P\n0.737371 0.051974 0.183950 P\n0.734711 0.455221 0.489904 P\n0.232177 0.549145 0.486014 P\n0.215736 0.970218 0.777467 P\n0.255271 0.246312 0.210697 P\n0.091195 0.331287 0.186328 O\n0.060801 0.501281 0.400980 O\n0.749029 0.929145 0.796533 O\n0.023011 0.090958 0.583077 O\n0.563894 0.789032 0.605098 O\n0.753078 0.598916 0.994240 O\n0.721144 0.081241 0.987896 O\n0.740265 0.244540 0.160007 O\n0.408300 0.399238 0.597997 O\n0.732849 0.410323 0.332853 O\n0.218810 0.729597 0.291815 O\n0.368147 0.036886 0.751795 O\n0.568185 0.019479 0.184797 O\n0.737492 0.264688 0.651712 O\n0.254745 0.607594 0.631274 O\n0.558599 0.607914 0.357116 O\n0.251766 0.766073 0.855795 O\n0.221301 0.976049 0.956709 O\n0.271121 0.363810 0.022106 O\n0.437929 0.195407 0.412653 O\n0.920081 0.909016 0.375758 O\n0.233097 0.062360 0.219758 O\n0.909291 0.489394 0.604695 O\n0.913578 0.698574 0.802551 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Sb",
"density": 3.3362229130943275,
"density_atomic": 0.07913130361401798,
"volume": 505.48895535842115,
"volume_molar": 7.61031410448442,
"formula_full": "Li5 Fe3 Sb2 P6 O24",
"formula_reduced": "Li5Fe3Sb2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -139.8124968,
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"updated_at": "2021-11-28T01:34:36.671000Z",
"spacegroup": 1
},
{
"id": "mp-861880",
"created_at": "2022-09-04T14:39:09.605618Z",
"structure_string": "Ac1 Cd1 Rh2\n1.0\n0.000000 3.479444 3.479444\n3.479444 0.000000 3.479444\n3.479444 3.479444 0.000000\nAc Cd Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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"Cd",
"Rh"
],
"chemical_system": "Ac-Cd-Rh",
"density": 10.74639797638128,
"density_atomic": 0.047478877447433745,
"volume": 84.24799016001592,
"volume_molar": 12.683831387267771,
"formula_full": "Ac1 Cd1 Rh2",
"formula_reduced": "AcCdRh2",
"formula_anonymous": "ABC2",
"energy": -21.18678114,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.996000Z",
"spacegroup": 225
},
{
"id": "mp-561582",
"created_at": "2022-09-04T14:39:09.611248Z",
"structure_string": "W4 S4 Br16\n1.0\n6.481749 0.000000 0.000000\n0.000000 10.459845 0.000000\n0.000000 4.813397 12.778106\nW S Br\n4 4 16\ndirect\n0.932595 0.762137 0.042179 W\n0.067405 0.237863 0.957821 W\n0.432595 0.237863 0.457821 W\n0.567405 0.762137 0.542179 W\n0.263531 0.386393 0.978349 S\n0.236469 0.386393 0.478349 S\n0.763531 0.613607 0.521651 S\n0.736469 0.613607 0.021651 S\n0.721344 0.803395 0.693060 Br\n0.809876 0.200592 0.098369 Br\n0.238782 0.024024 0.071394 Br\n0.778656 0.803395 0.193060 Br\n0.198208 0.624132 0.163926 Br\n0.698208 0.375868 0.336074 Br\n0.761218 0.975976 0.928606 Br\n0.261218 0.024024 0.571394 Br\n0.690124 0.200592 0.598369 Br\n0.221344 0.196605 0.806940 Br\n0.301792 0.624132 0.663926 Br\n0.278656 0.196605 0.306940 Br\n0.190124 0.799408 0.901631 Br\n0.309876 0.799408 0.401631 Br\n0.801792 0.375868 0.836074 Br\n0.738782 0.975976 0.428606 Br\n",
"nsites": 24,
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"elements": [
"W",
"S",
"Br"
],
"chemical_system": "Br-S-W",
"density": 4.105836488860012,
"density_atomic": 0.02770303156963471,
"volume": 866.3311789423941,
"volume_molar": 21.738201268199354,
"formula_full": "W4 S4 Br16",
"formula_reduced": "WSBr4",
"formula_anonymous": "ABC4",
"energy": -117.15529231,
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"spacegroup": 14
},
{
"id": "mp-1183983",
"created_at": "2022-09-04T14:39:09.631542Z",
"structure_string": "Ga1 Ni1 O3\n1.0\n3.671321 0.000000 0.000000\n0.000000 3.671321 0.000000\n0.000000 0.000000 3.671321\nGa Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"density": 5.919929658044955,
"density_atomic": 0.1010422314886792,
"volume": 49.484259465906604,
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"formula_full": "Ga1 Ni1 O3",
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"formula_anonymous": "ABC3",
"energy": -26.906058970000004,
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"spacegroup": 221
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{
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"created_at": "2022-09-04T14:39:07.630165Z",
"structure_string": "Pu1\n1.0\n-1.603259 1.603259 1.603259\n1.603259 -1.603259 1.603259\n1.603259 1.603259 -1.603259\nPu\n1\ndirect\n0.000000 0.000000 0.000000 Pu\n",
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"updated_at": "2021-11-28T01:34:27.072000Z",
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{
"id": "mp-1104232",
"created_at": "2022-09-04T14:39:09.639694Z",
"structure_string": "K3 Ca1 P2 O8\n1.0\n2.882278 5.053505 0.000000\n-2.882278 5.053505 0.000000\n0.000000 0.493243 7.523369\nK Ca P O\n3 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.332098 0.332098 0.700181 K\n0.667902 0.667902 0.299819 K\n0.000000 0.000000 0.500000 Ca\n0.341465 0.341465 0.249899 P\n0.658535 0.658535 0.750101 P\n0.361887 0.361887 0.043479 O\n0.638113 0.638113 0.956521 O\n0.188720 0.188720 0.294899 O\n0.811280 0.811280 0.705102 O\n0.183897 0.624409 0.327671 O\n0.624409 0.183897 0.327671 O\n0.816103 0.375591 0.672329 O\n0.375591 0.816103 0.672329 O\n",
"nsites": 14,
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],
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"density_atomic": 0.06387885311339975,
"volume": 219.16486157236983,
"volume_molar": 9.427440328819472,
"formula_full": "K3 Ca1 P2 O8",
"formula_reduced": "K3Ca(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -94.20367352,
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"spacegroup": 12
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{
"id": "mp-1195724",
"created_at": "2022-09-04T14:39:09.643850Z",
"structure_string": "Ca2 Mn6 Zn2 Si10 O30\n1.0\n6.797265 0.000000 0.000000\n-0.490450 7.797981 0.000000\n-0.414029 -3.176479 11.419251\nCa Mn Zn Si O\n2 6 2 10 30\ndirect\n0.632297 0.045665 0.695554 Ca\n0.367703 0.954335 0.304446 Ca\n0.965775 0.883101 0.854350 Mn\n0.034225 0.116899 0.145650 Mn\n0.873784 0.682794 0.556229 Mn\n0.126216 0.317206 0.443771 Mn\n0.812730 0.490866 0.270867 Mn\n0.187270 0.509134 0.729133 Mn\n0.807563 0.314828 0.980265 Zn\n0.192437 0.685172 0.019735 Zn\n0.759236 0.741346 0.088459 Si\n0.240764 0.258654 0.911541 Si\n0.848257 0.925742 0.345844 Si\n0.151743 0.074258 0.654156 Si\n0.639131 0.268404 0.471985 Si\n0.360869 0.731596 0.528015 Si\n0.708435 0.459884 0.742477 Si\n0.291565 0.540116 0.257523 Si\n0.501390 0.776321 0.877553 Si\n0.498610 0.223679 0.122447 Si\n0.050039 0.163837 0.960764 O\n0.949961 0.836163 0.039236 O\n0.960596 0.954622 0.678495 O\n0.039404 0.045378 0.321505 O\n0.191055 0.600054 0.563180 O\n0.808945 0.399946 0.436820 O\n0.107077 0.401303 0.266945 O\n0.892923 0.598697 0.733055 O\n0.345359 0.074921 0.148035 O\n0.654641 0.925079 0.851965 O\n0.263285 0.796331 0.875594 O\n0.736715 0.203669 0.124406 O\n0.811579 0.546911 0.098958 O\n0.188421 0.453089 0.901042 O\n0.889027 0.751345 0.389386 O\n0.110973 0.248655 0.610614 O\n0.420409 0.255227 0.414112 O\n0.579591 0.744773 0.585888 O\n0.744964 0.325959 0.822749 O\n0.255036 0.674041 0.177251 O\n0.705132 0.860049 0.221304 O\n0.294868 0.139951 0.778696 O\n0.700639 0.054878 0.435188 O\n0.299361 0.945122 0.564812 O\n0.634587 0.313795 0.616456 O\n0.365413 0.686205 0.383544 O\n0.513812 0.577111 0.779818 O\n0.486188 0.422889 0.220182 O\n0.559841 0.739254 0.005751 O\n0.440159 0.260746 0.994249 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 3.5704175707709123,
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"volume": 605.2767520342921,
"volume_molar": 7.290123599012248,
"formula_full": "Ca2 Mn6 Zn2 Si10 O30",
"formula_reduced": "CaMn3Zn(SiO3)5",
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},
{
"id": "mp-1233228",
"created_at": "2022-09-04T14:39:07.631144Z",
"structure_string": "Mg1 Sc4 Si4 O14\n1.0\n5.900981 0.111735 3.589396\n2.072339 5.526253 3.589396\n0.158017 0.111735 6.905097\nMg Sc Si O\n1 4 4 14\ndirect\n0.238119 0.238119 0.238119 Mg\n0.961294 0.526134 0.961294 Sc\n0.526134 0.961294 0.961294 Sc\n0.961294 0.961294 0.526134 Sc\n0.002786 0.002786 0.002786 Sc\n0.505940 0.997628 0.505940 Si\n0.997628 0.505940 0.505940 Si\n0.505940 0.505940 0.997628 Si\n0.505305 0.505305 0.505305 Si\n0.423218 0.819827 0.819827 O\n0.175059 0.576034 0.576034 O\n0.819827 0.423218 0.819827 O\n0.819827 0.819827 0.423218 O\n0.424559 0.424559 0.833973 O\n0.424559 0.833973 0.424559 O\n0.187850 0.575162 0.187850 O\n0.576034 0.175059 0.576034 O\n0.124432 0.124432 0.124432 O\n0.887176 0.887176 0.887176 O\n0.833973 0.424559 0.424559 O\n0.576034 0.576034 0.175059 O\n0.187850 0.187850 0.575162 O\n0.575162 0.187850 0.187850 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Mg",
"Sc",
"Si",
"O"
],
"chemical_system": "Mg-O-Sc-Si",
"density": 4.0985101398123645,
"density_atomic": 0.1050362937589745,
"volume": 218.97193033845824,
"volume_molar": 5.733390378204826,
"formula_full": "Mg1 Sc4 Si4 O14",
"formula_reduced": "MgSc4(Si2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -191.09615417,
"energy_per_atom": -8.308528442173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.47815417,
"band_gap": 0.5823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.065000Z",
"spacegroup": 160
},
{
"id": "mp-1175304",
"created_at": "2022-09-04T14:39:09.660727Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865085 0.000000 0.000000\n1.432543 14.675290 -1.601937\n0.000000 -0.208212 5.301831\nLi Mn Co O\n7 4 1 12\ndirect\n0.420769 0.158464 0.234553 Li\n0.250135 0.499730 0.751947 Li\n0.076852 0.846294 0.270384 Li\n0.922437 0.155126 0.730853 Li\n0.749188 0.501623 0.252706 Li\n0.579797 0.840405 0.765455 Li\n0.500068 0.999863 0.500020 Li\n0.000388 0.999225 0.998968 Mn\n0.834151 0.331698 0.495890 Mn\n0.666371 0.667258 0.003695 Mn\n0.333294 0.333410 0.995952 Mn\n0.165835 0.668332 0.504639 Co\n0.462717 0.074568 0.884129 O\n0.294258 0.411483 0.396481 O\n0.129243 0.741514 0.892013 O\n0.962700 0.074601 0.329471 O\n0.794016 0.411969 0.892801 O\n0.629915 0.740168 0.386956 O\n0.372269 0.255463 0.604302 O\n0.205084 0.589832 0.110719 O\n0.038215 0.923568 0.666713 O\n0.870947 0.258107 0.103319 O\n0.703213 0.593574 0.613161 O\n0.538137 0.923725 0.114876 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8846685549220057,
"density_atomic": 0.10812519835217024,
"volume": 221.964910730897,
"volume_molar": 5.569599734176235,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -164.71180887,
"energy_per_atom": -6.86299203625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.15780887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.665000Z",
"spacegroup": 8
},
{
"id": "mp-641743",
"created_at": "2022-09-04T14:39:10.264406Z",
"structure_string": "Yb11 Sm4 Se22\n1.0\n2.114797 21.282730 0.000000\n-2.114797 21.282730 0.000000\n0.000000 1.561256 11.796264\nYb Sm Se\n11 4 22\ndirect\n0.062799 0.062799 0.162823 Yb\n0.937201 0.937201 0.837177 Yb\n0.201290 0.201290 0.522817 Yb\n0.461197 0.461197 0.201705 Yb\n0.733369 0.733369 0.861407 Yb\n0.661122 0.661122 0.180737 Yb\n0.266631 0.266631 0.138593 Yb\n0.000000 0.000000 0.500000 Yb\n0.798710 0.798710 0.477183 Yb\n0.338878 0.338878 0.819263 Yb\n0.538803 0.538803 0.798295 Yb\n0.374511 0.374511 0.159231 Sm\n0.109105 0.109105 0.498138 Sm\n0.625489 0.625489 0.840769 Sm\n0.890895 0.890895 0.501862 Sm\n0.859127 0.859127 0.988394 Se\n0.264071 0.264071 0.379183 Se\n0.275347 0.275347 0.896429 Se\n0.999876 0.999876 0.735576 Se\n0.000124 0.000124 0.264424 Se\n0.140873 0.140873 0.011606 Se\n0.551706 0.551706 0.504813 Se\n0.735929 0.735929 0.620817 Se\n0.724653 0.724653 0.103571 Se\n0.911607 0.911607 0.251845 Se\n0.834472 0.834472 0.667316 Se\n0.435078 0.435078 0.993770 Se\n0.412141 0.412141 0.673565 Se\n0.587859 0.587859 0.326435 Se\n0.165528 0.165528 0.332684 Se\n0.820325 0.820325 0.161752 Se\n0.646783 0.646783 0.586924 Se\n0.353217 0.353217 0.413076 Se\n0.448294 0.448294 0.495187 Se\n0.179675 0.179675 0.838248 Se\n0.088393 0.088393 0.748155 Se\n0.564922 0.564922 0.006230 Se\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Yb",
"Sm",
"Se"
],
"chemical_system": "Se-Sm-Yb",
"density": 6.633599709313197,
"density_atomic": 0.03484425824434291,
"volume": 1061.867919257747,
"volume_molar": 17.2830218332391,
"formula_full": "Yb11 Sm4 Se22",
"formula_reduced": "Yb11(Sm2Se11)2",
"formula_anonymous": "A4B11C22",
"energy": -178.94137851,
"energy_per_atom": -4.836253473243243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.55737851,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0302881,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.652000Z",
"spacegroup": 12
}
]
}