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{
"id": "mp-1227026",
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"structure_string": "Cd8 Fe2 S10\n1.0\n2.073357 17.826776 0.000000\n-2.073357 17.826776 0.000000\n0.000000 0.086293 6.793962\nCd Fe S\n8 2 10\ndirect\n0.930303 0.930303 0.498185 Cd\n0.331889 0.331889 0.494448 Cd\n0.734544 0.734544 0.495149 Cd\n0.132795 0.132795 0.500558 Cd\n0.531874 0.531874 0.500309 Cd\n0.462152 0.462152 0.003039 Cd\n0.669568 0.669568 0.002367 Cd\n0.065662 0.065662 0.001427 Cd\n0.861386 0.861386 0.997376 Fe\n0.268629 0.268629 0.002864 Fe\n0.924405 0.924405 0.118420 S\n0.332128 0.332128 0.108687 S\n0.739653 0.739653 0.110375 S\n0.133556 0.133556 0.122093 S\n0.530313 0.530313 0.122527 S\n0.464457 0.464457 0.623334 S\n0.864035 0.864035 0.649853 S\n0.265717 0.265717 0.652362 S\n0.666718 0.666718 0.622571 S\n0.065446 0.065446 0.624056 S\n",
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{
"id": "mp-631299",
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"structure_string": "Nb1 Cr1 Co1\n1.0\n0.000000 2.920330 2.920330\n2.920330 0.000000 2.920330\n2.920330 2.920330 0.000000\nNb Cr Co\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Nb1 Cr1 Co1",
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"updated_at": "2021-11-28T01:38:10.440000Z",
"spacegroup": 216
},
{
"id": "mp-560029",
"created_at": "2022-09-04T14:47:32.234552Z",
"structure_string": "Y6 Br2 O8\n1.0\n2.052187 -5.908918 0.000000\n2.052187 5.908918 0.000000\n0.000000 0.000000 11.718793\nY Br O\n6 2 8\ndirect\n0.314272 0.685728 0.103097 Y\n0.685728 0.314272 0.896903 Y\n0.685728 0.314272 0.603097 Y\n0.314272 0.685728 0.396903 Y\n0.618653 0.381347 0.250000 Y\n0.381347 0.618653 0.750000 Y\n0.000000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.191011 0.808989 0.250000 O\n0.269803 0.730197 0.589526 O\n0.269803 0.730197 0.910474 O\n0.808989 0.191011 0.750000 O\n0.730197 0.269803 0.410474 O\n0.433916 0.566084 0.250000 O\n0.566084 0.433916 0.750000 O\n0.730197 0.269803 0.089526 O\n",
"nsites": 16,
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"elements": [
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"Br",
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],
"chemical_system": "Br-O-Y",
"density": 4.798224001412138,
"density_atomic": 0.056296605444729066,
"volume": 284.20896559577636,
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"formula_full": "Y6 Br2 O8",
"formula_reduced": "Y3BrO4",
"formula_anonymous": "AB3C4",
"energy": -141.30177086,
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"spacegroup": 63
},
{
"id": "mp-1220259",
"created_at": "2022-09-04T14:47:32.273014Z",
"structure_string": "Nd3 Ga6 Co9\n1.0\n4.481890 -7.762860 0.000000\n4.481890 7.762860 0.000000\n0.000000 0.000000 3.979186\nNd Ga Co\n3 6 9\ndirect\n0.333333 0.666667 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.000000 Nd\n0.173821 0.826179 0.500000 Ga\n0.173821 0.347642 0.500000 Ga\n0.652358 0.826179 0.500000 Ga\n0.826179 0.173821 0.500000 Ga\n0.347642 0.173821 0.500000 Ga\n0.826179 0.652358 0.500000 Ga\n0.343941 0.000000 0.000000 Co\n0.000000 0.343941 0.000000 Co\n0.656059 0.656059 0.000000 Co\n0.000000 0.656059 0.000000 Co\n0.343941 0.343941 0.000000 Co\n0.656059 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Co-Ga-Nd",
"density": 8.284782190867544,
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"volume": 276.8899436196464,
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"formula_full": "Nd3 Ga6 Co9",
"formula_reduced": "NdGa2Co3",
"formula_anonymous": "AB2C3",
"energy": -101.81243468,
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"updated_at": "2021-11-28T01:38:13.567000Z",
"spacegroup": 191
},
{
"id": "mp-755278",
"created_at": "2022-09-04T14:47:32.381276Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n2.231494 4.792137 -0.000068\n0.000050 -0.000106 5.753740\n5.285372 -0.090895 0.000048\nLi V Cr O\n4 2 2 8\ndirect\n0.499984 0.250008 0.000011 Li\n0.000021 0.749988 0.499994 Li\n0.499978 0.002234 0.500018 Li\n0.000026 0.497761 0.999983 Li\n0.000076 0.997738 0.999946 V\n0.499913 0.502256 0.500048 V\n0.500135 0.750038 0.000010 Cr\n0.999850 0.249982 0.499978 Cr\n0.770200 0.249996 0.270218 O\n0.269752 0.750001 0.769732 O\n0.229739 0.249997 0.729742 O\n0.730321 0.750003 0.230318 O\n0.235133 0.999766 0.235152 O\n0.735167 0.500234 0.735150 O\n0.264842 0.500234 0.264855 O\n0.764862 0.999763 0.764846 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.087895464842116,
"density_atomic": 0.10891831931896864,
"volume": 146.89907170844054,
"volume_molar": 5.529043045884767,
"formula_full": "Li4 V2 Cr2 O8",
"formula_reduced": "Li2VCrO4",
"formula_anonymous": "ABC2D4",
"energy": -123.33718873,
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"spacegroup": 119
},
{
"id": "mp-768898",
"created_at": "2022-09-04T14:47:32.601436Z",
"structure_string": "Li4 Mn8 S12 O48\n1.0\n8.808671 0.000000 0.000000\n0.000000 8.472227 0.000000\n0.000000 8.117603 12.490095\nLi Mn S O\n4 8 12 48\ndirect\n0.785278 0.983921 0.321418 Li\n0.285278 0.016079 0.178582 Li\n0.714722 0.983921 0.821418 Li\n0.214722 0.016079 0.678582 Li\n0.537413 0.365732 0.885409 Mn\n0.959807 0.144386 0.107954 Mn\n0.037413 0.634268 0.614591 Mn\n0.459807 0.855614 0.392046 Mn\n0.540193 0.144386 0.607954 Mn\n0.962587 0.365732 0.385409 Mn\n0.040193 0.855614 0.892046 Mn\n0.462587 0.634268 0.114591 Mn\n0.254200 0.454848 0.005570 S\n0.379108 0.747692 0.649274 S\n0.107697 0.039849 0.352156 S\n0.607697 0.960151 0.147844 S\n0.879108 0.252308 0.850726 S\n0.754200 0.545152 0.494430 S\n0.245800 0.454848 0.505570 S\n0.120892 0.747692 0.149274 S\n0.392303 0.039849 0.852156 S\n0.892303 0.960151 0.647844 S\n0.620892 0.252308 0.350726 S\n0.745800 0.545152 0.994430 S\n0.863369 0.405469 0.057208 O\n0.879936 0.807855 0.626403 O\n0.593039 0.106571 0.324515 O\n0.686786 0.526327 0.906196 O\n0.377477 0.480423 0.930709 O\n0.209233 0.711837 0.670672 O\n0.408701 0.830088 0.535393 O\n0.989273 0.091805 0.268826 O\n0.191914 0.259779 0.060435 O\n0.256951 0.022392 0.310611 O\n0.065211 0.859474 0.449100 O\n0.469408 0.579104 0.717107 O\n0.969408 0.420896 0.782893 O\n0.565211 0.140526 0.050900 O\n0.756951 0.977608 0.189389 O\n0.691914 0.740221 0.439565 O\n0.908701 0.169912 0.964607 O\n0.489273 0.908195 0.231174 O\n0.709233 0.288163 0.829328 O\n0.877477 0.519577 0.569291 O\n0.186786 0.473673 0.593804 O\n0.379936 0.192145 0.873597 O\n0.093039 0.893429 0.175485 O\n0.363369 0.594531 0.442792 O\n0.636631 0.405469 0.557208 O\n0.906961 0.106571 0.824515 O\n0.620064 0.807855 0.126403 O\n0.813214 0.526327 0.406196 O\n0.122523 0.480423 0.430709 O\n0.290767 0.711837 0.170672 O\n0.510727 0.091805 0.768826 O\n0.091299 0.830088 0.035393 O\n0.308086 0.259779 0.560435 O\n0.243049 0.022392 0.810611 O\n0.434789 0.859474 0.949100 O\n0.030592 0.579104 0.217107 O\n0.530592 0.420896 0.282893 O\n0.934789 0.140526 0.550900 O\n0.743049 0.977608 0.689389 O\n0.808086 0.740221 0.939565 O\n0.010727 0.908195 0.731174 O\n0.591299 0.169912 0.464607 O\n0.790767 0.288163 0.329328 O\n0.622523 0.519577 0.069291 O\n0.313214 0.473673 0.093804 O\n0.406961 0.893429 0.675485 O\n0.120064 0.192145 0.373597 O\n0.136631 0.594531 0.942792 O\n",
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"elements": [
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"density_atomic": 0.07724293756221406,
"volume": 932.124052661886,
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"formula_full": "Li4 Mn8 S12 O48",
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"spacegroup": 14
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{
"id": "mp-17951",
"created_at": "2022-09-04T14:47:32.203310Z",
"structure_string": "Cs8 Zn6 F20\n1.0\n3.163847 -7.359792 0.000000\n3.163847 7.359792 0.000000\n0.000000 0.000000 14.140959\nCs Zn F\n8 6 20\ndirect\n0.255193 0.744807 0.609968 Cs\n0.744807 0.255193 0.390032 Cs\n0.244807 0.755193 0.109968 Cs\n0.755193 0.244807 0.890032 Cs\n0.955769 0.044231 0.638845 Cs\n0.044231 0.955769 0.361155 Cs\n0.544231 0.455769 0.138845 Cs\n0.455769 0.544231 0.861155 Cs\n0.621001 0.378999 0.655700 Zn\n0.378999 0.621001 0.344300 Zn\n0.878999 0.121001 0.155700 Zn\n0.121001 0.878999 0.844300 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.614145 0.813876 0.462259 F\n0.813876 0.614145 0.537741 F\n0.885855 0.686124 0.962259 F\n0.686124 0.885855 0.037741 F\n0.385855 0.186124 0.537741 F\n0.186124 0.385855 0.462259 F\n0.114145 0.313876 0.037741 F\n0.313876 0.114145 0.962259 F\n0.474649 0.525351 0.644811 F\n0.525351 0.474649 0.355189 F\n0.025351 0.974649 0.144811 F\n0.974649 0.025351 0.855189 F\n0.754231 0.245769 0.650400 F\n0.245769 0.754231 0.349600 F\n0.361957 0.138043 0.750000 F\n0.138043 0.361957 0.250000 F\n0.638043 0.861957 0.250000 F\n0.861957 0.638043 0.750000 F\n0.254231 0.745769 0.849600 F\n0.745769 0.254231 0.150400 F\n",
"nsites": 34,
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],
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"density": 4.628633698446078,
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"volume": 658.5516962709236,
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"formula_full": "Cs8 Zn6 F20",
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"energy": -148.40646483,
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{
"id": "mp-1199090",
"created_at": "2022-09-04T14:47:32.223551Z",
"structure_string": "Ce10 Sn20 Rh8\n1.0\n14.115092 0.000000 0.000000\n0.000000 14.115092 0.000000\n0.000000 0.000000 4.622422\nCe Sn Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.676354 0.176354 0.500000 Ce\n0.323646 0.823646 0.500000 Ce\n0.176354 0.323646 0.500000 Ce\n0.823646 0.676354 0.500000 Ce\n0.889289 0.389289 0.500000 Ce\n0.110711 0.610711 0.500000 Ce\n0.389289 0.110711 0.500000 Ce\n0.610711 0.889289 0.500000 Ce\n0.568614 0.068614 0.000000 Sn\n0.431386 0.931386 0.000000 Sn\n0.068614 0.431386 0.000000 Sn\n0.931386 0.568614 0.000000 Sn\n0.654331 0.699520 0.000000 Sn\n0.345669 0.300480 0.000000 Sn\n0.154331 0.800480 0.000000 Sn\n0.845669 0.199520 0.000000 Sn\n0.300480 0.654331 0.000000 Sn\n0.699520 0.345669 0.000000 Sn\n0.199520 0.154331 0.000000 Sn\n0.800480 0.845669 0.000000 Sn\n0.661163 0.504033 0.500000 Sn\n0.338837 0.495967 0.500000 Sn\n0.161163 0.995967 0.500000 Sn\n0.838837 0.004033 0.500000 Sn\n0.495967 0.661163 0.500000 Sn\n0.504033 0.338837 0.500000 Sn\n0.004033 0.161163 0.500000 Sn\n0.995967 0.838837 0.500000 Sn\n0.746656 0.529155 0.000000 Rh\n0.253344 0.470845 0.000000 Rh\n0.246656 0.970845 0.000000 Rh\n0.753344 0.029155 0.000000 Rh\n0.470845 0.746656 0.000000 Rh\n0.529155 0.253344 0.000000 Rh\n0.029155 0.246656 0.000000 Rh\n0.970845 0.753344 0.000000 Rh\n",
"nsites": 38,
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"density": 8.291595218113729,
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"volume": 920.9520475795958,
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"formula_full": "Ce10 Sn20 Rh8",
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{
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