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{
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{
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{
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{
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{
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{
"id": "mp-1190842",
"created_at": "2022-09-04T14:43:05.297024Z",
"structure_string": "Rb12 Hg2 S8\n1.0\n5.247961 -9.089735 0.000000\n5.247961 9.089735 0.000000\n0.000000 0.000000 8.095029\nRb Hg S\n12 2 8\ndirect\n0.148439 0.296878 0.206793 Rb\n0.148439 0.851561 0.206793 Rb\n0.703122 0.851561 0.206793 Rb\n0.851561 0.703122 0.706793 Rb\n0.851561 0.148439 0.706793 Rb\n0.296878 0.148439 0.706793 Rb\n0.529093 0.058187 0.378294 Rb\n0.529093 0.470907 0.378294 Rb\n0.941813 0.470907 0.378294 Rb\n0.470907 0.941813 0.878294 Rb\n0.470907 0.529093 0.878294 Rb\n0.058187 0.529093 0.878294 Rb\n0.333333 0.666667 0.500139 Hg\n0.666667 0.333333 0.000139 Hg\n0.333333 0.666667 0.167944 S\n0.666667 0.333333 0.667944 S\n0.806341 0.612682 0.099879 S\n0.806341 0.193659 0.099879 S\n0.387318 0.193659 0.099879 S\n0.193659 0.387318 0.599879 S\n0.193659 0.806341 0.599879 S\n0.612682 0.806341 0.599879 S\n",
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{
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"structure_string": "In6 Pd10\n1.0\n4.245822 0.000000 0.000000\n0.000000 5.772639 0.000000\n0.000000 0.000000 11.276708\nIn Pd\n6 10\ndirect\n0.500000 0.317675 0.859210 In\n0.500000 0.817675 0.640790 In\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.682325 0.140790 In\n0.500000 0.182325 0.359210 In\n0.500000 0.706632 0.386750 Pd\n0.500000 0.293368 0.613250 Pd\n0.000000 0.060691 0.756636 Pd\n0.500000 0.793368 0.886750 Pd\n0.000000 0.439309 0.256636 Pd\n0.000000 0.939309 0.243364 Pd\n0.000000 0.560691 0.743364 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.206632 0.113250 Pd\n",
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{
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{
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"id": "mp-20569",
"created_at": "2022-09-04T14:43:06.893621Z",
"structure_string": "Mn2 Sn2 O6\n1.0\n3.073961 -4.484543 -0.000352\n4.807699 -0.000245 3.284861\n-1.734640 -4.484460 2.537783\nMn Sn O\n2 2 6\ndirect\n0.276461 0.085334 0.361764 Mn\n0.723447 0.914816 0.638279 Mn\n0.302250 0.546472 0.848766 Sn\n0.697750 0.453523 0.151234 Sn\n0.784203 0.260899 0.445471 O\n0.509445 0.260909 0.045122 O\n0.815493 0.739053 0.229663 O\n0.490595 0.739042 0.954850 O\n0.184541 0.260899 0.770333 O\n0.215814 0.739052 0.554519 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"O"
],
"chemical_system": "Mn-O-Sn",
"density": 5.862745808455061,
"density_atomic": 0.07964556428830426,
"volume": 125.556270325383,
"volume_molar": 7.561175332000675,
"formula_full": "Mn2 Sn2 O6",
"formula_reduced": "MnSnO3",
"formula_anonymous": "ABC3",
"energy": -76.86974139,
"energy_per_atom": -7.686974139,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.41174139,
"band_gap": 0.5045999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.169000Z",
"spacegroup": 148
},
{
"id": "mp-984635",
"created_at": "2022-09-04T14:43:05.343128Z",
"structure_string": "Li8 Er8 Sn8\n1.0\n4.671363 -8.091038 0.000000\n4.671363 8.091038 0.000000\n0.000000 0.000000 7.258105\nLi Er Sn\n8 8 8\ndirect\n0.166746 0.333492 0.211746 Li\n0.166746 0.833254 0.211746 Li\n0.666508 0.833254 0.211746 Li\n0.666667 0.333333 0.331284 Li\n0.833254 0.666508 0.711746 Li\n0.333492 0.166746 0.711746 Li\n0.833254 0.166746 0.711746 Li\n0.333333 0.666667 0.831284 Li\n0.000000 0.000000 0.999699 Er\n0.512340 0.024680 0.006040 Er\n0.512340 0.487660 0.006040 Er\n0.975320 0.487660 0.006040 Er\n0.000000 0.000000 0.499699 Er\n0.487660 0.975320 0.506040 Er\n0.024680 0.512340 0.506040 Er\n0.487660 0.512340 0.506040 Er\n0.333333 0.666667 0.238047 Sn\n0.833010 0.666021 0.268868 Sn\n0.333979 0.166990 0.268868 Sn\n0.833010 0.166990 0.268868 Sn\n0.666667 0.333333 0.738047 Sn\n0.166990 0.333979 0.768868 Sn\n0.166990 0.833010 0.768868 Sn\n0.666021 0.833010 0.768868 Sn\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Er",
"Sn"
],
"chemical_system": "Er-Li-Sn",
"density": 7.092056446495757,
"density_atomic": 0.04374315886800278,
"volume": 548.657221405094,
"volume_molar": 13.767045901216505,
"formula_full": "Li8 Er8 Sn8",
"formula_reduced": "LiErSn",
"formula_anonymous": "ABC",
"energy": -99.12920765,
"energy_per_atom": -4.130383652083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.12920765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.823000Z",
"spacegroup": 186
}
]
}