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{
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{
"id": "mp-1227565",
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{
"id": "mp-861948",
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"structure_string": "Li1 Pm2 Al1\n1.0\n0.000000 3.731873 3.731873\n3.731873 0.000000 3.731873\n3.731873 3.731873 0.000000\nLi Pm Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Al\n",
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"spacegroup": 225
},
{
"id": "mp-757109",
"created_at": "2022-09-04T14:43:12.316157Z",
"structure_string": "Li12 V2 Co2 P4 C4 O28\n1.0\n0.472421 4.979416 6.541002\n-0.471750 -4.980028 6.541584\n8.496609 0.136182 0.000428\nLi V Co P C O\n12 2 2 4 4 28\ndirect\n0.521947 0.728154 0.105846 Li\n0.021824 0.228081 0.105814 Li\n0.477195 0.272848 0.896210 Li\n0.977156 0.772871 0.896203 Li\n0.145103 0.877153 0.277837 Li\n0.645086 0.377190 0.277887 Li\n0.372845 0.104936 0.277901 Li\n0.872801 0.604922 0.277912 Li\n0.626195 0.892301 0.723715 Li\n0.126282 0.392405 0.723597 Li\n0.857720 0.123617 0.723639 Li\n0.357731 0.623384 0.723441 Li\n0.770684 0.979314 0.327173 V\n0.270563 0.479473 0.327184 V\n0.730808 0.519172 0.670305 Co\n0.230817 0.019157 0.670333 Co\n0.492141 0.757823 0.412483 P\n0.992122 0.257874 0.412459 P\n0.509626 0.240328 0.590309 P\n0.009660 0.740370 0.590312 P\n0.710680 0.039321 0.036264 C\n0.210707 0.539351 0.036236 C\n0.286064 0.964029 0.960203 C\n0.786000 0.463978 0.960203 C\n0.835007 0.914975 0.066665 O\n0.335015 0.414979 0.066636 O\n0.321506 0.928577 0.102640 O\n0.821453 0.428525 0.102656 O\n0.618255 0.131742 0.157919 O\n0.118285 0.631804 0.157908 O\n0.459957 0.290047 0.425163 O\n0.960007 0.790077 0.425165 O\n0.334565 0.915376 0.435908 O\n0.834576 0.415435 0.435965 O\n0.666671 0.083189 0.569444 O\n0.166810 0.583300 0.569434 O\n0.544244 0.705606 0.576397 O\n0.044313 0.205633 0.576373 O\n0.377113 0.873402 0.836518 O\n0.876874 0.373156 0.836531 O\n0.678401 0.071628 0.893120 O\n0.178414 0.571675 0.893085 O\n0.161212 0.088456 0.932827 O\n0.661335 0.588592 0.932844 O\n0.453241 0.613482 0.306493 O\n0.953148 0.113556 0.306502 O\n0.636550 0.796774 0.306599 O\n0.136489 0.296866 0.306516 O\n0.549385 0.386855 0.694287 O\n0.049347 0.886936 0.694338 O\n0.362979 0.200691 0.694320 O\n0.863098 0.700607 0.694271 O\n",
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"formula_full": "Li12 V2 Co2 P4 C4 O28",
"formula_reduced": "Li6VCoP2(CO7)2",
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"spacegroup": 6
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{
"id": "mp-1077903",
"created_at": "2022-09-04T14:43:12.320313Z",
"structure_string": "Tl2 Pd3 Se2\n1.0\n5.422209 -2.945720 0.000000\n5.422209 2.945720 0.000000\n3.821889 0.000000 4.844665\nTl Pd Se\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.783872 0.783872 0.783872 Se\n0.216128 0.216128 0.216128 Se\n",
"nsites": 7,
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"elements": [
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"Pd",
"Se"
],
"chemical_system": "Pd-Se-Tl",
"density": 9.505942411190775,
"density_atomic": 0.04523104021562856,
"volume": 154.76097756383922,
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"formula_full": "Tl2 Pd3 Se2",
"formula_reduced": "Tl2Pd3Se2",
"formula_anonymous": "A2B2C3",
"energy": -30.61527141,
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"updated_at": "2021-11-28T01:36:03.075000Z",
"spacegroup": 166
},
{
"id": "mp-1224307",
"created_at": "2022-09-04T14:43:12.321655Z",
"structure_string": "Hf1 Nb1\n1.0\n1.724740 -2.428858 0.000000\n1.724740 2.428858 0.000000\n0.000000 0.000000 4.802594\nHf Nb\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n",
"nsites": 2,
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"elements": [
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"formula_full": "Hf1 Nb1",
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"energy": -19.83080086,
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"updated_at": "2021-11-28T01:36:08.811000Z",
"spacegroup": 65
},
{
"id": "mp-1521619",
"created_at": "2022-09-04T14:43:12.333802Z",
"structure_string": "Ca1 Eu1 Nb1 Fe1 O6\n1.0\n0.000000 -3.998983 -3.998983\n3.998983 -0.000000 -3.998983\n3.998983 -3.998983 0.000000\nCa Eu Nb Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Nb\n0.000000 -0.000000 -0.000000 Fe\n0.750140 0.249860 0.249860 O\n0.249860 0.750140 0.750140 O\n0.750140 0.249860 0.750140 O\n0.249860 0.750140 0.249860 O\n0.750140 0.750140 0.249860 O\n0.249860 0.249860 0.750140 O\n",
"nsites": 10,
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"elements": [
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"Nb",
"Fe",
"O"
],
"chemical_system": "Ca-Eu-Fe-Nb-O",
"density": 5.670781269883202,
"density_atomic": 0.07818462015803068,
"volume": 127.90239282083225,
"volume_molar": 7.702462131078652,
"formula_full": "Ca1 Eu1 Nb1 Fe1 O6",
"formula_reduced": "CaEuNbFeO6",
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"energy": -89.15744286999998,
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{
"id": "mp-1174058",
"created_at": "2022-09-04T14:43:12.556493Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.941442 0.000000 0.000000\n0.106230 5.060522 0.000000\n0.282861 1.776876 9.687208\nLi Mn Co O\n4 1 3 8\ndirect\n0.998542 0.750212 0.748890 Li\n0.496543 0.751582 0.246039 Li\n0.503457 0.248418 0.753961 Li\n0.001458 0.249788 0.251110 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.490785 0.868798 0.884197 O\n0.019648 0.877813 0.394444 O\n0.995886 0.369399 0.882920 O\n0.464086 0.361426 0.386285 O\n0.535914 0.638574 0.613715 O\n0.004114 0.630601 0.117080 O\n0.980352 0.122187 0.605556 O\n0.509215 0.131202 0.115803 O\n",
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"formula_full": "Li4 Mn1 Co3 O8",
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{
"id": "mp-1073921",
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"structure_string": "Mg12 Si10\n1.0\n4.133544 0.000000 0.000000\n0.000000 7.041861 0.000000\n0.000000 2.251264 14.506026\nMg Si\n12 10\ndirect\n0.500000 0.408851 0.047253 Mg\n0.500000 0.777526 0.436482 Mg\n0.000000 0.319425 0.708158 Mg\n0.500000 0.980679 0.214705 Mg\n0.500000 0.461892 0.286042 Mg\n0.500000 0.582639 0.800145 Mg\n0.000000 0.843927 0.594754 Mg\n0.000000 0.438202 0.477511 Mg\n0.000000 0.659449 0.152476 Mg\n0.500000 0.106632 0.881346 Mg\n0.000000 0.714918 0.945214 Mg\n0.000000 0.077999 0.046060 Mg\n0.500000 0.167237 0.426187 Si\n0.500000 0.236365 0.576685 Si\n0.000000 0.364320 0.899728 Si\n0.000000 0.270770 0.191013 Si\n0.000000 0.737104 0.324453 Si\n0.500000 0.560999 0.609436 Si\n0.000000 0.907329 0.780923 Si\n0.000000 0.080983 0.347898 Si\n0.500000 0.818709 0.048193 Si\n0.500000 0.987695 0.701729 Si\n",
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"elements": [
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{
"id": "mp-759077",
"created_at": "2022-09-04T14:43:12.333168Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n11.407523 0.000000 0.000000\n0.000000 6.657619 0.000000\n0.000000 3.865709 6.945722\nLi Mn P O\n4 4 8 28\ndirect\n0.089253 0.734977 0.738564 Li\n0.410747 0.734977 0.238564 Li\n0.589253 0.265023 0.761436 Li\n0.910747 0.265023 0.261436 Li\n0.708739 0.551410 0.901084 Mn\n0.791261 0.551410 0.401083 Mn\n0.208739 0.448590 0.598916 Mn\n0.291261 0.448590 0.098916 Mn\n0.350981 0.987993 0.789634 P\n0.149019 0.987993 0.289634 P\n0.413166 0.631000 0.690307 P\n0.086834 0.631000 0.190307 P\n0.913166 0.369000 0.809693 P\n0.586834 0.369000 0.309693 P\n0.850981 0.012007 0.710366 P\n0.649019 0.012007 0.210366 P\n0.233813 0.119552 0.711499 O\n0.334197 0.772543 0.991558 O\n0.947069 0.867794 0.703089 O\n0.383576 0.891447 0.643204 O\n0.266187 0.119552 0.211499 O\n0.165803 0.772543 0.491558 O\n0.117275 0.608052 0.013897 O\n0.552931 0.867794 0.203089 O\n0.116424 0.891447 0.143204 O\n0.313063 0.481661 0.836405 O\n0.382725 0.608052 0.513897 O\n0.537899 0.575581 0.762881 O\n0.037899 0.424419 0.737119 O\n0.813063 0.518339 0.663595 O\n0.186937 0.481661 0.336405 O\n0.962101 0.575581 0.262881 O\n0.462101 0.424419 0.237119 O\n0.617275 0.391948 0.486103 O\n0.686937 0.518339 0.163595 O\n0.883576 0.108553 0.856796 O\n0.447069 0.132206 0.796911 O\n0.882725 0.391948 0.986103 O\n0.834197 0.227457 0.508442 O\n0.733813 0.880448 0.788501 O\n0.616424 0.108553 0.356796 O\n0.052931 0.132206 0.296911 O\n0.665803 0.227457 0.008442 O\n0.766187 0.880448 0.288501 O\n",
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"volume": 527.506344963462,
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{
"id": "mp-1027829",
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"structure_string": "Mg14 Cu1 Sn1\n1.0\n6.253997 -0.022584 0.000000\n-3.146557 5.449996 0.000000\n0.000000 0.000000 10.337543\nMg Cu Sn\n14 1 1\ndirect\n0.167840 0.333920 0.625000 Mg\n0.167816 0.833908 0.625000 Mg\n0.668113 0.334615 0.125000 Mg\n0.665824 0.332685 0.625000 Mg\n0.668113 0.833497 0.125000 Mg\n0.665824 0.833137 0.625000 Mg\n0.330723 0.169552 0.370078 Mg\n0.330723 0.169552 0.879922 Mg\n0.330723 0.661172 0.370078 Mg\n0.330723 0.661172 0.879922 Mg\n0.838168 0.169085 0.370832 Mg\n0.838168 0.169085 0.879168 Mg\n0.832887 0.666444 0.377401 Mg\n0.832887 0.666444 0.872599 Mg\n0.166920 0.333459 0.125000 Cu\n0.164550 0.832275 0.125000 Sn\n",
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{
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"created_at": "2022-09-04T14:43:12.926412Z",
"structure_string": "Mg4 V8 O16\n1.0\n5.176115 0.000000 0.000000\n0.000000 5.929792 0.000000\n0.000000 0.000000 10.314670\nMg V O\n4 8 16\ndirect\n0.839428 0.000000 0.500000 Mg\n0.160572 0.500000 0.000000 Mg\n0.509313 0.000000 0.000000 Mg\n0.490687 0.500000 0.500000 Mg\n0.512354 0.500000 0.235536 V\n0.512354 0.500000 0.764464 V\n0.487646 0.000000 0.264464 V\n0.487646 0.000000 0.735536 V\n0.000000 0.250000 0.250000 V\n0.000000 0.750000 0.750000 V\n0.000000 0.750000 0.250000 V\n0.000000 0.250000 0.750000 V\n0.855806 0.500000 0.140155 O\n0.855806 0.500000 0.859845 O\n0.144194 0.000000 0.359845 O\n0.144194 0.000000 0.640155 O\n0.192018 0.500000 0.346041 O\n0.192018 0.500000 0.653959 O\n0.807982 0.000000 0.153959 O\n0.807982 0.000000 0.846041 O\n0.658710 0.254013 0.364856 O\n0.658710 0.745987 0.635144 O\n0.341290 0.754013 0.135144 O\n0.341290 0.245987 0.864856 O\n0.341290 0.245987 0.135144 O\n0.341290 0.754013 0.864856 O\n0.658710 0.745987 0.364856 O\n0.658710 0.254013 0.635144 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-O-V",
"density": 3.9901388188837714,
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"formula_full": "Mg4 V8 O16",
"formula_reduced": "MgV2O4",
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{
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],
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"formula_reduced": "Ba2Cl2F",
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"updated_at": "2021-11-28T01:36:08.873000Z",
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}
]
}