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{
"id": "mp-1214399",
"created_at": "2022-09-04T14:48:27.997423Z",
"structure_string": "Bi4 Pb12 S18\n1.0\n2.074328 -6.904373 0.000000\n2.074328 6.904373 0.000000\n0.000000 0.000000 32.198150\nBi Pb S\n4 12 18\ndirect\n0.543031 0.456969 0.116226 Bi\n0.456969 0.543031 0.883774 Bi\n0.456969 0.543031 0.616226 Bi\n0.543031 0.456969 0.383774 Bi\n0.729349 0.270651 0.557405 Pb\n0.270651 0.729349 0.442595 Pb\n0.270651 0.729349 0.057405 Pb\n0.729349 0.270651 0.942595 Pb\n0.073554 0.926446 0.250000 Pb\n0.926446 0.073554 0.750000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.816545 0.183455 0.174617 Pb\n0.183455 0.816545 0.825383 Pb\n0.183455 0.816545 0.674617 Pb\n0.816545 0.183455 0.325383 Pb\n0.637550 0.362450 0.029123 S\n0.362450 0.637550 0.970877 S\n0.362450 0.637550 0.529123 S\n0.637550 0.362450 0.470877 S\n0.915657 0.084343 0.085148 S\n0.084343 0.915657 0.914852 S\n0.084343 0.915657 0.585148 S\n0.915657 0.084343 0.414852 S\n0.714488 0.285512 0.250000 S\n0.285512 0.714488 0.750000 S\n0.458653 0.541347 0.191047 S\n0.541347 0.458653 0.808953 S\n0.541347 0.458653 0.691047 S\n0.458653 0.541347 0.308953 S\n0.827811 0.172189 0.637928 S\n0.172189 0.827811 0.362072 S\n0.172189 0.827811 0.137928 S\n0.827811 0.172189 0.862072 S\n",
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"spacegroup": 63
},
{
"id": "mp-20517",
"created_at": "2022-09-04T14:48:27.997150Z",
"structure_string": "B4 Pd12\n1.0\n4.897730 0.000000 0.000000\n0.000000 5.534728 0.000000\n0.000000 0.000000 7.708901\nB Pd\n4 12\ndirect\n0.565532 0.112320 0.750000 B\n0.065532 0.387680 0.250000 B\n0.934468 0.612320 0.750000 B\n0.434468 0.887680 0.250000 B\n0.673930 0.820878 0.927829 Pd\n0.173930 0.679122 0.072171 Pd\n0.826070 0.320878 0.572171 Pd\n0.326070 0.179122 0.427829 Pd\n0.842095 0.039203 0.250000 Pd\n0.342095 0.460797 0.750000 Pd\n0.657905 0.539203 0.250000 Pd\n0.157905 0.960797 0.750000 Pd\n0.673930 0.820878 0.572171 Pd\n0.173930 0.679122 0.427829 Pd\n0.826070 0.320878 0.927829 Pd\n0.326070 0.179122 0.072171 Pd\n",
"nsites": 16,
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"elements": [
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"density": 10.491386022522752,
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"formula_full": "B4 Pd12",
"formula_reduced": "BPd3",
"formula_anonymous": "AB3",
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},
{
"id": "mp-1229007",
"created_at": "2022-09-04T14:48:27.996355Z",
"structure_string": "Ag1 Sb1 Te1 Se1\n1.0\n4.117145 0.000000 0.000000\n0.000000 4.117145 0.000000\n0.000000 0.000000 6.211630\nAg Sb Te Se\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Se\n",
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"density_atomic": 0.03798936965813381,
"volume": 105.29261306507541,
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"formula_full": "Ag1 Sb1 Te1 Se1",
"formula_reduced": "AgSbTeSe",
"formula_anonymous": "ABCD",
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"updated_at": "2021-11-28T01:39:29.291000Z",
"spacegroup": 123
},
{
"id": "mp-1238887",
"created_at": "2022-09-04T14:48:27.990973Z",
"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n-3.471331 3.575068 4.973504\n3.471331 -3.575068 4.973504\n3.471331 3.575068 -4.973504\nTi Cr Cu S\n2 2 2 8\ndirect\n0.009265 0.764937 0.255671 Ti\n0.990735 0.246406 0.755671 Ti\n0.000000 0.247965 0.247965 Cr\n0.500000 0.247965 0.747965 Cr\n0.621109 0.611548 0.490440 Cu\n0.378891 0.869331 0.990440 Cu\n0.248823 0.009609 0.260786 S\n0.765732 0.009158 0.263385 S\n0.245774 0.009158 0.743427 S\n0.241901 0.471803 0.729902 S\n0.758099 0.488002 0.229902 S\n0.751177 0.011963 0.760786 S\n0.754226 0.497653 0.763385 S\n0.234268 0.497653 0.243427 S\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cr-Cu-S-Ti",
"density": 3.9234373155940765,
"density_atomic": 0.05670550719975638,
"volume": 246.88960017026614,
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"formula_full": "Ti2 Cr2 Cu2 S8",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 46
},
{
"id": "mp-1222678",
"created_at": "2022-09-04T14:48:27.989319Z",
"structure_string": "Li2 Br1 O1\n1.0\n4.015102 0.000000 0.000000\n0.000000 4.015102 0.000000\n0.000000 0.000000 3.899511\nLi Br O\n2 1 1\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 O\n",
"nsites": 4,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Li-O",
"density": 2.8999490720960157,
"density_atomic": 0.06362923126400687,
"volume": 62.86418868402516,
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"formula_full": "Li2 Br1 O1",
"formula_reduced": "Li2BrO",
"formula_anonymous": "ABC2",
"energy": -16.59040236,
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"band_gap": 0.0289,
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{
"id": "mp-865302",
"created_at": "2022-09-04T14:48:27.982620Z",
"structure_string": "Tm2 Cd1 In1\n1.0\n0.000000 3.707551 3.707551\n3.707551 0.000000 3.707551\n3.707551 3.707551 0.000000\nTm Cd In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.206213132119597,
"density_atomic": 0.03924357776564894,
"volume": 101.92750579182201,
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"formula_full": "Tm2 Cd1 In1",
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{
"id": "mp-1213040",
"created_at": "2022-09-04T14:48:27.982478Z",
"structure_string": "Er1 Mn4 Cu3 O12\n1.0\n-3.698263 3.698263 3.698263\n3.698263 -3.698263 3.698263\n3.698263 3.698263 -3.698263\nEr Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.831036 0.698186 0.529221 O\n0.168964 0.301814 0.470779 O\n0.168964 0.698186 0.867150 O\n0.831036 0.301814 0.132850 O\n0.698186 0.529221 0.831036 O\n0.301814 0.470779 0.168964 O\n0.698186 0.867150 0.168964 O\n0.301814 0.132850 0.831036 O\n0.529221 0.831036 0.698186 O\n0.470779 0.168964 0.301814 O\n0.132850 0.831036 0.301814 O\n0.867150 0.168964 0.698186 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.3166160096547195,
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"formula_full": "Er1 Mn4 Cu3 O12",
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{
"id": "mp-1048259",
"created_at": "2022-09-04T14:48:27.975059Z",
"structure_string": "Mg4 Ni4 P8 O28\n1.0\n8.380027 0.000000 0.000000\n0.000000 7.010398 0.000000\n0.000000 3.624748 8.377630\nMg Ni P O\n4 4 8 28\ndirect\n0.940773 0.694530 0.180639 Mg\n0.440773 0.305470 0.319361 Mg\n0.559227 0.694530 0.680639 Mg\n0.059227 0.305470 0.819361 Mg\n0.074729 0.229935 0.389894 Ni\n0.925271 0.770065 0.610106 Ni\n0.574729 0.770065 0.110106 Ni\n0.425271 0.229935 0.889894 Ni\n0.732929 0.059806 0.759548 P\n0.227549 0.530595 0.032086 P\n0.767071 0.059806 0.259548 P\n0.272451 0.530595 0.532086 P\n0.232929 0.940194 0.740452 P\n0.727549 0.469405 0.467914 P\n0.772451 0.469405 0.967914 P\n0.267071 0.940194 0.240452 P\n0.173859 0.748582 0.899145 O\n0.610090 0.112363 0.314612 O\n0.889910 0.112363 0.814612 O\n0.390221 0.550721 0.102981 O\n0.826141 0.251418 0.100855 O\n0.095238 0.975226 0.620146 O\n0.609779 0.449279 0.897019 O\n0.091394 0.484043 0.153951 O\n0.265029 0.374863 0.450973 O\n0.904762 0.024774 0.379854 O\n0.404762 0.975226 0.120146 O\n0.760117 0.879419 0.203176 O\n0.260117 0.120581 0.296824 O\n0.326141 0.748582 0.399145 O\n0.595238 0.024774 0.879854 O\n0.110090 0.887637 0.185388 O\n0.239883 0.120581 0.796824 O\n0.908606 0.515957 0.846049 O\n0.234971 0.374863 0.950973 O\n0.765029 0.625137 0.049027 O\n0.890221 0.449279 0.397019 O\n0.408606 0.484043 0.653951 O\n0.591394 0.515957 0.346049 O\n0.389910 0.887637 0.685388 O\n0.739883 0.879419 0.703176 O\n0.109779 0.550721 0.602981 O\n0.734971 0.625137 0.549027 O\n0.673859 0.251418 0.600855 O\n",
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{
"id": "mp-1208555",
"created_at": "2022-09-04T14:48:27.974511Z",
"structure_string": "Tb4 Al18 Pd6\n1.0\n3.852144 -6.632998 0.000000\n3.852144 6.632998 0.000000\n0.000000 0.000000 9.512166\nTb Al Pd\n4 18 6\ndirect\n0.994391 0.669426 0.250000 Tb\n0.005609 0.330574 0.750000 Tb\n0.669426 0.994391 0.250000 Tb\n0.330574 0.005609 0.750000 Tb\n0.127802 0.127802 0.250000 Al\n0.872198 0.872198 0.750000 Al\n0.000515 0.334173 0.076020 Al\n0.999485 0.665827 0.923980 Al\n0.999485 0.665827 0.576020 Al\n0.334173 0.000515 0.423980 Al\n0.000515 0.334173 0.423980 Al\n0.665827 0.999485 0.576020 Al\n0.665827 0.999485 0.923980 Al\n0.334173 0.000515 0.076020 Al\n0.334006 0.334006 0.559297 Al\n0.665994 0.665994 0.440703 Al\n0.665994 0.665994 0.059297 Al\n0.334006 0.334006 0.940703 Al\n0.337090 0.545448 0.250000 Al\n0.662910 0.454552 0.750000 Al\n0.545448 0.337090 0.250000 Al\n0.454552 0.662910 0.750000 Al\n0.671330 0.328670 0.000000 Pd\n0.328670 0.671330 0.000000 Pd\n0.328670 0.671330 0.500000 Pd\n0.671330 0.328670 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
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{
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"structure_string": "Be4 Co8 O16\n1.0\n2.893400 0.000000 0.000000\n0.000000 8.998035 0.000000\n0.000000 0.000000 9.303741\nBe Co O\n4 8 16\ndirect\n0.750000 0.645956 0.110647 Be\n0.250000 0.854044 0.610647 Be\n0.750000 0.145956 0.389353 Be\n0.250000 0.354044 0.889353 Be\n0.750000 0.629168 0.798746 Co\n0.750000 0.619031 0.429740 Co\n0.250000 0.880969 0.929740 Co\n0.250000 0.870832 0.298746 Co\n0.750000 0.129168 0.701254 Co\n0.750000 0.119031 0.070260 Co\n0.250000 0.380969 0.570260 Co\n0.250000 0.370832 0.201254 Co\n0.750000 0.516632 0.614635 O\n0.750000 0.479270 0.125374 O\n0.250000 0.765580 0.751770 O\n0.750000 0.745032 0.973254 O\n0.250000 0.754968 0.473254 O\n0.750000 0.734420 0.251770 O\n0.250000 0.020730 0.625374 O\n0.250000 0.983368 0.114635 O\n0.750000 0.016632 0.885365 O\n0.750000 0.979270 0.374626 O\n0.250000 0.265580 0.748230 O\n0.750000 0.245032 0.526746 O\n0.250000 0.254968 0.026746 O\n0.750000 0.234420 0.248230 O\n0.250000 0.520730 0.874626 O\n0.250000 0.483368 0.385365 O\n",
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"elements": [
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},
{
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],
"chemical_system": "O-Si",
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"volume": 907.5810709531627,
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"formula_full": "Si16 O32",
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"updated_at": "2021-11-28T01:39:17.860000Z",
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}
]
}