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"results": [
{
"id": "mp-1105343",
"created_at": "2022-09-04T14:46:14.932969Z",
"structure_string": "Sr1 Mn7 O12\n1.0\n-3.771323 3.771323 3.771323\n3.771323 -3.771323 3.771323\n3.771323 3.771323 -3.771323\nSr Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.179997 0.869170 0.689173 O\n0.820003 0.130830 0.310827 O\n0.820003 0.509176 0.689173 O\n0.179997 0.490824 0.310827 O\n0.869170 0.689173 0.179997 O\n0.130830 0.310827 0.820003 O\n0.509176 0.689173 0.820003 O\n0.490824 0.310827 0.179997 O\n0.689173 0.179997 0.869170 O\n0.310827 0.820003 0.130830 O\n0.689173 0.820003 0.509176 O\n0.310827 0.179997 0.490824 O\n",
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"elements": [
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{
"id": "mp-1215711",
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"structure_string": "Zr1 Mn6 Al6\n1.0\n0.000000 0.000000 5.052607\n-4.272679 4.190921 2.526303\n-4.272679 -4.190921 -2.526303\nZr Mn Al\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.759985 0.759985 Mn\n0.500000 0.240015 0.240015 Mn\n0.656167 0.343833 0.656167 Al\n0.343833 0.656167 0.343833 Al\n0.000000 0.338205 0.338205 Al\n0.000000 0.661795 0.661795 Al\n0.688254 0.811746 0.188254 Al\n0.311746 0.188254 0.811746 Al\n",
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"elements": [
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"density": 5.347733921041185,
"density_atomic": 0.07184360174265278,
"volume": 180.94861177153427,
"volume_molar": 8.382292387805942,
"formula_full": "Zr1 Mn6 Al6",
"formula_reduced": "Zr(MnAl)6",
"formula_anonymous": "AB6C6",
"energy": -89.49905047,
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"updated_at": "2021-11-28T01:37:27.384000Z",
"spacegroup": 71
},
{
"id": "mp-504734",
"created_at": "2022-09-04T14:46:14.938796Z",
"structure_string": "Ti12 Co12 O4\n1.0\n0.000000 5.567739 5.567739\n5.567739 0.000000 5.567739\n5.567739 5.567739 0.000000\nTi Co O\n12 12 4\ndirect\n0.939506 0.939506 0.560494 Ti\n0.689506 0.310494 0.310494 Ti\n0.310494 0.689506 0.689506 Ti\n0.689506 0.689506 0.310494 Ti\n0.689506 0.310494 0.689506 Ti\n0.310494 0.689506 0.310494 Ti\n0.560494 0.939506 0.560494 Ti\n0.560494 0.939506 0.939506 Ti\n0.939506 0.560494 0.560494 Ti\n0.939506 0.560494 0.939506 Ti\n0.310494 0.310494 0.689506 Ti\n0.560494 0.560494 0.939506 Ti\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.920138 0.239585 0.920138 Co\n0.329862 0.329862 0.010415 Co\n0.010415 0.329862 0.329862 Co\n0.329862 0.329862 0.329862 Co\n0.239585 0.920138 0.920138 Co\n0.920138 0.920138 0.920138 Co\n0.920138 0.920138 0.239585 Co\n0.329862 0.010415 0.329862 Co\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-O-Ti",
"density": 6.47289340528134,
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"volume": 345.1966730305669,
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"formula_full": "Ti12 Co12 O4",
"formula_reduced": "Ti3Co3O",
"formula_anonymous": "AB3C3",
"energy": -215.06986128,
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"updated_at": "2021-11-28T01:37:27.731000Z",
"spacegroup": 227
},
{
"id": "mp-971733",
"created_at": "2022-09-04T14:46:14.961853Z",
"structure_string": "Zn1 Ga1 O3\n1.0\n3.828184 0.000000 0.000000\n0.000000 3.828184 0.000000\n0.000000 0.000000 3.828184\nZn Ga O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-O-Zn",
"density": 5.420391503207033,
"density_atomic": 0.08912336855936717,
"volume": 56.102008719176524,
"volume_molar": 6.757083868512567,
"formula_full": "Zn1 Ga1 O3",
"formula_reduced": "ZnGaO3",
"formula_anonymous": "ABC3",
"energy": -24.871598490000004,
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"energy_uncorrected": -22.81059849,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:30.817000Z",
"spacegroup": 221
},
{
"id": "mp-11091",
"created_at": "2022-09-04T14:46:15.208284Z",
"structure_string": "Nd3 Mg3 Pt3\n1.0\n3.788434 -6.561761 0.000000\n3.788434 6.561761 0.000000\n0.000000 0.000000 4.144708\nNd Mg Pt\n3 3 3\ndirect\n0.411284 0.411284 0.000000 Nd\n0.588716 0.000000 0.000000 Nd\n0.000000 0.588716 0.000000 Nd\n0.000000 0.240899 0.500000 Mg\n0.759101 0.759101 0.500000 Mg\n0.240899 0.000000 0.500000 Mg\n0.666667 0.333333 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.333333 0.666667 0.500000 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Mg",
"Pt"
],
"chemical_system": "Mg-Nd-Pt",
"density": 8.79077539342856,
"density_atomic": 0.04367555584677807,
"volume": 206.06492179684363,
"volume_molar": 13.788355163988717,
"formula_full": "Nd3 Mg3 Pt3",
"formula_reduced": "NdMgPt",
"formula_anonymous": "ABC",
"energy": -45.3755919,
"energy_per_atom": -5.041732433333333,
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"updated_at": "2021-11-28T01:37:28.661000Z",
"spacegroup": 189
},
{
"id": "mp-760927",
"created_at": "2022-09-04T14:46:14.901344Z",
"structure_string": "Na4 Ti4 P4 O20\n1.0\n6.547784 0.000000 0.000000\n0.000000 7.496283 0.000000\n0.000000 0.000000 7.817011\nNa Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.250000 0.164913 0.714960 Ti\n0.750000 0.335087 0.214960 Ti\n0.250000 0.664913 0.785040 Ti\n0.750000 0.835087 0.285040 Ti\n0.750000 0.125274 0.607737 P\n0.250000 0.374726 0.107737 P\n0.750000 0.625274 0.892263 P\n0.250000 0.874726 0.392263 P\n0.250000 0.053569 0.492640 O\n0.750000 0.107668 0.171398 O\n0.558933 0.135321 0.724068 O\n0.941067 0.135321 0.724068 O\n0.250000 0.214338 0.979259 O\n0.750000 0.285662 0.479259 O\n0.058933 0.364679 0.224068 O\n0.441067 0.364679 0.224068 O\n0.250000 0.392332 0.671398 O\n0.750000 0.446431 0.992640 O\n0.250000 0.553569 0.007360 O\n0.750000 0.607668 0.328602 O\n0.558933 0.635321 0.775932 O\n0.941067 0.635321 0.775932 O\n0.250000 0.714338 0.520741 O\n0.750000 0.785662 0.020741 O\n0.058933 0.864679 0.275932 O\n0.441067 0.864679 0.275932 O\n0.250000 0.892332 0.828602 O\n0.750000 0.946431 0.507360 O\n",
"nsites": 32,
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"elements": [
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"Ti",
"P",
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],
"chemical_system": "Na-O-P-Ti",
"density": 3.1476590922086425,
"density_atomic": 0.0834005543203894,
"volume": 383.69049535413916,
"volume_molar": 7.2207442853023505,
"formula_full": "Na4 Ti4 P4 O20",
"formula_reduced": "NaTiPO5",
"formula_anonymous": "ABCD5",
"energy": -252.96246019,
"energy_per_atom": -7.9050768809375,
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"band_gap": 2.7735000000000003,
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"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.922000Z",
"spacegroup": 62
},
{
"id": "mp-756229",
"created_at": "2022-09-04T14:46:14.910606Z",
"structure_string": "Na2 Sn4 O8\n1.0\n0.000000 4.723230 4.723230\n4.723230 0.000000 4.723230\n4.723230 4.723230 0.000000\nNa Sn O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.125000 0.625000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.893495 0.893495 0.893495 O\n0.356505 0.356505 0.930486 O\n0.319514 0.893495 0.893495 O\n0.893495 0.319514 0.893495 O\n0.356505 0.356505 0.356505 O\n0.893495 0.893495 0.319514 O\n0.356505 0.930486 0.356505 O\n0.930486 0.356505 0.356505 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Na-O-Sn",
"density": 5.112372920467835,
"density_atomic": 0.06643252462651439,
"volume": 210.74014691912453,
"volume_molar": 9.065048775214631,
"formula_full": "Na2 Sn4 O8",
"formula_reduced": "Na(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -85.37925509,
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"updated_at": "2021-11-28T01:37:22.870000Z",
"spacegroup": 227
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{
"id": "mp-1217291",
"created_at": "2022-09-04T14:46:14.914380Z",
"structure_string": "Te1 Pb2 Se1\n1.0\n7.497059 -2.261549 0.000000\n7.497059 2.261549 0.000000\n6.814843 0.000000 3.857253\nTe Pb Se\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Te\n0.255040 0.255040 0.255040 Pb\n0.744960 0.744960 0.744960 Pb\n0.000000 0.000000 0.000000 Se\n",
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"volume": 130.7991891307321,
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"formula_full": "Te1 Pb2 Se1",
"formula_reduced": "TePb2Se",
"formula_anonymous": "ABC2",
"energy": -16.862483559999998,
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"updated_at": "2021-11-28T01:37:28.367000Z",
"spacegroup": 166
},
{
"id": "mp-1228401",
"created_at": "2022-09-04T14:46:14.915504Z",
"structure_string": "Ca3 Gd1 Al8\n1.0\n9.328921 -2.837447 0.000000\n9.328921 2.837447 0.000000\n8.465894 0.000000 4.838233\nCa Gd Al\n3 1 8\ndirect\n0.624963 0.624963 0.624963 Ca\n0.000119 0.000119 0.000119 Ca\n0.500006 0.500006 0.500006 Ca\n0.124971 0.124971 0.124971 Gd\n0.562645 0.562645 0.062939 Al\n0.062572 0.062572 0.561619 Al\n0.562645 0.062939 0.562645 Al\n0.062572 0.561619 0.062572 Al\n0.812399 0.812399 0.812399 Al\n0.312551 0.312551 0.312551 Al\n0.062939 0.562645 0.562645 Al\n0.561619 0.062572 0.062572 Al\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.1982781346381475,
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"volume": 256.139140890361,
"volume_molar": 12.85421633822688,
"formula_full": "Ca3 Gd1 Al8",
"formula_reduced": "Ca3GdAl8",
"formula_anonymous": "AB3C8",
"energy": -54.59675842,
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"updated_at": "2021-11-28T01:37:25.163000Z",
"spacegroup": 160
},
{
"id": "mp-774422",
"created_at": "2022-09-04T14:46:14.919366Z",
"structure_string": "Li4 V4 Si24 O56\n1.0\n-3.689321 7.563131 9.605878\n3.689321 -7.563131 9.605878\n3.689321 7.563131 -9.605878\nLi V Si O\n4 4 24 56\ndirect\n0.250000 0.250000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.463256 0.250000 0.213256 V\n0.963256 0.750000 0.213256 V\n0.036744 0.250000 0.786744 V\n0.536744 0.750000 0.786744 V\n0.371749 0.686051 0.057800 Si\n0.128251 0.186051 0.314301 Si\n0.834718 0.236732 0.071450 Si\n0.230203 0.410078 0.334655 Si\n0.924577 0.104452 0.334655 Si\n0.575423 0.910078 0.179875 Si\n0.269797 0.604452 0.179875 Si\n0.334718 0.263268 0.597986 Si\n0.029488 0.498356 0.219338 Si\n0.779018 0.998356 0.468869 Si\n0.720982 0.189851 0.219338 Si\n0.470513 0.689851 0.468869 Si\n0.529488 0.310149 0.531131 Si\n0.220982 0.001644 0.531131 Si\n0.970513 0.501644 0.780662 Si\n0.279018 0.810149 0.780662 Si\n0.665282 0.736732 0.402014 Si\n0.730203 0.395548 0.820125 Si\n0.769797 0.589922 0.665345 Si\n0.075423 0.895548 0.665345 Si\n0.424577 0.089922 0.820125 Si\n0.165282 0.763268 0.928550 Si\n0.871749 0.813949 0.685699 Si\n0.628251 0.313949 0.942200 Si\n0.493281 0.829824 0.190747 O\n0.360923 0.697466 0.190747 O\n0.272284 0.767185 0.039468 O\n0.431562 0.236537 0.039968 O\n0.803431 0.608406 0.039968 O\n0.128304 0.968475 0.096779 O\n0.931562 0.891594 0.195025 O\n0.303431 0.263463 0.195025 O\n0.306308 0.090145 0.531451 O\n0.441305 0.225143 0.531451 O\n0.099728 0.055207 0.541719 O\n0.486511 0.441991 0.541719 O\n0.139077 0.329824 0.336543 O\n0.006719 0.197466 0.336543 O\n0.227716 0.267185 0.494901 O\n0.986511 0.444793 0.044521 O\n0.599728 0.058009 0.044521 O\n0.703312 0.948680 0.298443 O\n0.150237 0.448680 0.245369 O\n0.796688 0.095132 0.245369 O\n0.349763 0.595132 0.298443 O\n0.806308 0.274857 0.216163 O\n0.941305 0.409855 0.216163 O\n0.955869 0.264661 0.571586 O\n0.193074 0.764661 0.308792 O\n0.544131 0.115717 0.308792 O\n0.306926 0.615717 0.571586 O\n0.371696 0.468475 0.840172 O\n0.628304 0.531525 0.159828 O\n0.044131 0.735339 0.428414 O\n0.693074 0.384283 0.428414 O\n0.455869 0.884283 0.691208 O\n0.806926 0.235339 0.691208 O\n0.058695 0.590145 0.783837 O\n0.193692 0.725143 0.783837 O\n0.849763 0.551320 0.754631 O\n0.203312 0.904868 0.754631 O\n0.296688 0.051320 0.701557 O\n0.650237 0.404868 0.701557 O\n0.013489 0.555207 0.955479 O\n0.400272 0.941991 0.955479 O\n0.772284 0.732815 0.505099 O\n0.860923 0.670176 0.663457 O\n0.993281 0.802534 0.663457 O\n0.900272 0.944793 0.458281 O\n0.513489 0.558009 0.458281 O\n0.558695 0.774857 0.468549 O\n0.693692 0.909855 0.468549 O\n0.696569 0.736537 0.804975 O\n0.068439 0.108406 0.804975 O\n0.871696 0.031525 0.903221 O\n0.196569 0.391594 0.960032 O\n0.568439 0.763463 0.960032 O\n0.727716 0.232815 0.960532 O\n0.639077 0.302534 0.809253 O\n0.506719 0.170176 0.809253 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-O-Si-V",
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"density_atomic": 0.08208003775505306,
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"volume_molar": 7.336912755780576,
"formula_full": "Li4 V4 Si24 O56",
"formula_reduced": "LiV(Si3O7)2",
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"updated_at": "2021-11-28T01:37:26.281000Z",
"spacegroup": 72
},
{
"id": "mp-867283",
"created_at": "2022-09-04T14:46:14.922170Z",
"structure_string": "Ho2 Cu1 Ru1\n1.0\n0.000000 3.418962 3.418962\n3.418962 0.000000 3.418962\n3.418962 3.418962 0.000000\nHo Cu Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cu",
"Ru"
],
"chemical_system": "Cu-Ho-Ru",
"density": 10.27263978748741,
"density_atomic": 0.05004344213178952,
"volume": 79.9305529277141,
"volume_molar": 12.033826018883111,
"formula_full": "Ho2 Cu1 Ru1",
"formula_reduced": "Ho2CuRu",
"formula_anonymous": "ABC2",
"energy": -23.9967805,
"energy_per_atom": -5.999195125,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:27.382000Z",
"spacegroup": 225
},
{
"id": "mp-685415",
"created_at": "2022-09-04T14:46:14.928731Z",
"structure_string": "Na15 Sm5 Br30\n1.0\n-7.512730 0.000000 0.000000\n3.754041 7.111850 0.000000\n-0.021324 -2.821354 -30.976182\nNa Sm Br\n15 5 30\ndirect\n0.566086 0.134105 0.938660 Na\n0.291513 0.579955 0.899319 Na\n0.166452 0.333083 0.738508 Na\n0.891359 0.780813 0.699164 Na\n0.869489 0.739442 0.838811 Na\n0.766385 0.533058 0.538517 Na\n0.491129 0.980853 0.499256 Na\n0.469155 0.938985 0.638807 Na\n0.368617 0.733794 0.338673 Na\n0.133866 0.257619 0.159790 Na\n0.091755 0.179425 0.300083 Na\n0.069166 0.139028 0.438880 Na\n0.695840 0.400892 0.096751 Na\n0.666115 0.338531 0.239674 Na\n0.272615 0.537178 0.036306 Na\n0.989640 0.985021 0.000255 Sm\n0.794182 0.588717 0.399540 Sm\n0.594195 0.188825 0.799459 Sm\n0.194123 0.388773 0.599403 Sm\n0.403482 0.802457 0.198120 Sm\n0.319883 0.913737 0.852416 Br\n0.219772 0.790994 0.977964 Br\n0.736312 0.846871 0.922864 Br\n0.848748 0.381363 0.875604 Br\n0.419927 0.437746 0.819274 Br\n0.919612 0.113564 0.652312 Br\n0.287273 0.296757 0.955883 Br\n0.818974 0.989510 0.777428 Br\n0.335171 0.044735 0.722739 Br\n0.448494 0.581021 0.675571 Br\n0.019701 0.637617 0.619230 Br\n0.519424 0.313460 0.452369 Br\n0.891160 0.500159 0.755920 Br\n0.419115 0.189419 0.577497 Br\n0.934913 0.244745 0.522715 Br\n0.048755 0.780753 0.475643 Br\n0.620653 0.838369 0.419464 Br\n0.119135 0.507541 0.249087 Br\n0.490975 0.700458 0.555962 Br\n0.019296 0.389706 0.377385 Br\n0.534652 0.445828 0.323150 Br\n0.650207 0.982047 0.276150 Br\n0.215560 0.037230 0.221049 Br\n0.710417 0.707446 0.049844 Br\n0.091722 0.898923 0.355954 Br\n0.583132 0.561478 0.179572 Br\n0.140186 0.613503 0.124505 Br\n0.255472 0.180913 0.075658 Br\n0.821671 0.239189 0.019994 Br\n0.692684 0.110686 0.155703 Br\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Na",
"Sm",
"Br"
],
"chemical_system": "Br-Na-Sm",
"density": 3.505376914352934,
"density_atomic": 0.030210766754919856,
"volume": 1655.0390927054987,
"volume_molar": 19.933756759150405,
"formula_full": "Na15 Sm5 Br30",
"formula_reduced": "Na3SmBr6",
"formula_anonymous": "AB3C6",
"energy": -193.50486168,
"energy_per_atom": -3.8700972336,
"energy_above_hull": null,
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"energy_uncorrected": -177.48486168,
"band_gap": 4.1593,
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"total_magnetization": 0.0101008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.931000Z",
"spacegroup": 1
}
]
}