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{
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{
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{
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"structure_string": "La8 Hf4 Mg1 O20\n1.0\n11.306401 0.096073 0.000000\n0.102169 12.061834 0.000000\n0.000000 0.000000 3.939962\nLa Hf Mg O\n8 4 1 20\ndirect\n0.103138 0.725091 0.250000 La\n0.133984 0.064102 0.250000 La\n0.366586 0.567238 0.750000 La\n0.387286 0.218243 0.750000 La\n0.606328 0.778808 0.250000 La\n0.626107 0.439561 0.250000 La\n0.875142 0.926989 0.750000 La\n0.888314 0.256867 0.750000 La\n0.180224 0.388808 0.250000 Hf\n0.316374 0.880387 0.750000 Hf\n0.678130 0.113921 0.250000 Hf\n0.833714 0.632921 0.750000 Hf\n0.922291 0.473020 0.250000 Mg\n0.007312 0.098715 0.750000 O\n0.012869 0.327470 0.250000 O\n0.233193 0.732450 0.750000 O\n0.244062 0.545581 0.250000 O\n0.240654 0.388352 0.750000 O\n0.261564 0.887677 0.250000 O\n0.274420 0.047501 0.750000 O\n0.264484 0.237544 0.250000 O\n0.481041 0.833101 0.750000 O\n0.500102 0.599368 0.250000 O\n0.517337 0.399859 0.750000 O\n0.511188 0.156435 0.250000 O\n0.726244 0.766574 0.750000 O\n0.726925 0.951456 0.250000 O\n0.736223 0.112134 0.750000 O\n0.762310 0.608778 0.250000 O\n0.822235 0.456081 0.750000 O\n0.760595 0.265912 0.250000 O\n0.968703 0.735570 0.750000 O\n0.001161 0.911264 0.250000 O\n",
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{
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{
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"structure_string": "Mn4 Co12 O32\n1.0\n8.044140 0.000000 0.000000\n0.000000 8.044140 0.000000\n0.000000 0.000000 8.044140\nMn Co O\n4 12 32\ndirect\n0.125000 0.875000 0.375000 Mn\n0.375000 0.125000 0.875000 Mn\n0.625000 0.625000 0.625000 Mn\n0.875000 0.375000 0.125000 Mn\n0.122359 0.127641 0.625000 Co\n0.125000 0.377641 0.872359 Co\n0.127641 0.625000 0.122359 Co\n0.372359 0.375000 0.622359 Co\n0.375000 0.622359 0.372359 Co\n0.377641 0.872359 0.125000 Co\n0.622359 0.372359 0.375000 Co\n0.625000 0.122359 0.127641 Co\n0.627641 0.875000 0.877641 Co\n0.872359 0.125000 0.377641 Co\n0.875000 0.877641 0.627641 Co\n0.877641 0.627641 0.875000 Co\n0.106687 0.116139 0.391951 O\n0.108049 0.893313 0.616139 O\n0.112258 0.612258 0.887742 O\n0.133861 0.143313 0.858049 O\n0.116139 0.391951 0.106687 O\n0.137742 0.362258 0.637742 O\n0.141951 0.633861 0.356687 O\n0.143313 0.858049 0.133861 O\n0.356687 0.141951 0.633861 O\n0.358049 0.366139 0.856687 O\n0.362258 0.637742 0.137742 O\n0.383861 0.608049 0.606687 O\n0.366139 0.856687 0.358049 O\n0.387742 0.387742 0.387742 O\n0.391951 0.106687 0.116139 O\n0.393313 0.883861 0.891951 O\n0.606687 0.383861 0.608049 O\n0.608049 0.606687 0.383861 O\n0.612258 0.887742 0.112258 O\n0.633861 0.356687 0.141951 O\n0.616139 0.108049 0.893313 O\n0.637742 0.137742 0.362258 O\n0.641951 0.866139 0.643313 O\n0.643313 0.641951 0.866139 O\n0.856687 0.358049 0.366139 O\n0.858049 0.133861 0.143313 O\n0.862258 0.862258 0.862258 O\n0.883861 0.891951 0.393313 O\n0.866139 0.643313 0.641951 O\n0.887742 0.112258 0.612258 O\n0.891951 0.393313 0.883861 O\n0.893313 0.616139 0.108049 O\n",
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{
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{
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"structure_string": "K4 Sb8 S14 O2\n1.0\n7.327004 0.000000 0.000000\n2.068653 9.416375 0.000000\n0.743483 2.036474 11.431609\nK Sb S O\n4 8 14 2\ndirect\n0.415350 0.298752 0.561036 K\n0.584650 0.701248 0.438964 K\n0.710111 0.346096 0.892768 K\n0.289889 0.653904 0.107232 K\n0.258581 0.127707 0.953681 Sb\n0.741419 0.872293 0.046319 Sb\n0.140436 0.561329 0.813302 Sb\n0.859564 0.438671 0.186698 Sb\n0.497782 0.817743 0.767917 Sb\n0.502218 0.182257 0.232083 Sb\n0.956407 0.951516 0.654505 Sb\n0.043593 0.048484 0.345495 Sb\n0.953862 0.695004 0.640239 S\n0.046138 0.304996 0.359761 S\n0.446738 0.574336 0.712838 S\n0.553262 0.425664 0.287162 S\n0.181331 0.868205 0.855243 S\n0.818669 0.131795 0.144757 S\n0.666844 0.673573 0.947726 S\n0.333156 0.326427 0.052274 S\n0.111615 0.322815 0.773550 S\n0.888385 0.677185 0.226450 S\n0.558218 0.073830 0.848622 S\n0.441782 0.926170 0.151378 S\n0.238034 0.987722 0.540304 S\n0.761966 0.012278 0.459696 S\n0.736745 0.414459 0.535939 O\n0.263255 0.585541 0.464061 O\n",
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"elements": [
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],
"chemical_system": "K-O-S-Sb",
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"formula_full": "K4 Sb8 S14 O2",
"formula_reduced": "K2Sb4S7O",
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"updated_at": "2021-11-28T01:34:52.248000Z",
"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:41:11.790665Z",
"structure_string": "Mg14 Mn1 Cu1 O16\n1.0\n4.268341 0.000000 0.000000\n0.000000 8.571438 0.000000\n0.000000 0.000000 8.584401\nMg Mn Cu O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.745432 0.000000 Mg\n0.500000 0.254568 0.000000 Mg\n0.500000 0.748779 0.500000 Mg\n0.500000 0.251221 0.500000 Mg\n0.500000 0.000000 0.747162 Mg\n0.500000 0.500000 0.751642 Mg\n0.500000 0.000000 0.252838 Mg\n0.500000 0.500000 0.248358 Mg\n0.000000 0.747759 0.749532 Mg\n0.000000 0.252241 0.749532 Mg\n0.000000 0.747759 0.250468 Mg\n0.000000 0.252241 0.250468 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.743719 O\n0.000000 0.500000 0.744465 O\n0.000000 0.000000 0.256281 O\n0.000000 0.500000 0.255535 O\n0.500000 0.750084 0.751239 O\n0.500000 0.249916 0.751239 O\n0.500000 0.750084 0.248761 O\n0.500000 0.249916 0.248761 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.757369 0.000000 O\n0.000000 0.242631 0.000000 O\n0.000000 0.749813 0.500000 O\n0.000000 0.250187 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-Mg-Mn-O",
"density": 3.779001753636288,
"density_atomic": 0.10188897320042445,
"volume": 314.0673518914871,
"volume_molar": 5.910493128784335,
"formula_full": "Mg14 Mn1 Cu1 O16",
"formula_reduced": "Mg14MnCuO16",
"formula_anonymous": "ABC14D16",
"energy": -205.65993011,
"energy_per_atom": -6.4268728159375,
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"formation_energy": null,
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"energy_uncorrected": -192.99993011,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:14.635000Z",
"spacegroup": 47
},
{
"id": "mp-1209626",
"created_at": "2022-09-04T14:41:11.801482Z",
"structure_string": "Rb8 Er4 Cl20\n1.0\n7.435719 0.000000 0.000000\n0.000000 9.562474 0.000000\n0.000000 0.000000 14.966617\nRb Er Cl\n8 4 20\ndirect\n0.250000 0.664129 0.916701 Rb\n0.750000 0.335871 0.083299 Rb\n0.750000 0.835871 0.416701 Rb\n0.250000 0.164129 0.583299 Rb\n0.250000 0.976413 0.212270 Rb\n0.750000 0.023587 0.787730 Rb\n0.750000 0.523587 0.712270 Rb\n0.250000 0.476413 0.287730 Rb\n0.250000 0.678914 0.565441 Er\n0.750000 0.321086 0.434559 Er\n0.750000 0.821086 0.065441 Er\n0.250000 0.178914 0.934559 Er\n0.250000 0.519110 0.704012 Cl\n0.750000 0.480890 0.295988 Cl\n0.750000 0.980890 0.204012 Cl\n0.250000 0.019110 0.795988 Cl\n0.506659 0.835058 0.618602 Cl\n0.493341 0.164942 0.381398 Cl\n0.493341 0.664942 0.118602 Cl\n0.006659 0.164942 0.381398 Cl\n0.506659 0.335058 0.881398 Cl\n0.993341 0.835058 0.618602 Cl\n0.993341 0.335058 0.881398 Cl\n0.006659 0.664942 0.118602 Cl\n0.250000 0.787521 0.403766 Cl\n0.750000 0.212479 0.596234 Cl\n0.750000 0.712479 0.903766 Cl\n0.250000 0.287521 0.096234 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Er-Rb",
"density": 3.217265038661406,
"density_atomic": 0.0300699770561904,
"volume": 1064.184383652939,
"volume_molar": 20.027087977974503,
"formula_full": "Rb8 Er4 Cl20",
"formula_reduced": "Rb2ErCl5",
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"updated_at": "2021-11-28T01:35:17.776000Z",
"spacegroup": 62
}
]
}