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{
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{
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"formula_full": "Li4 V3 Cr3 O12",
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{
"id": "mp-1206453",
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"structure_string": "Sm4 Cd2 Cu4\n1.0\n7.750530 0.000000 0.000000\n0.000000 7.750530 0.000000\n0.000000 0.000000 3.724853\nSm Cd Cu\n4 2 4\ndirect\n0.678642 0.178642 0.500000 Sm\n0.321358 0.821358 0.500000 Sm\n0.178642 0.321358 0.500000 Sm\n0.821358 0.678642 0.500000 Sm\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.116161 0.616161 0.000000 Cu\n0.883839 0.383839 0.000000 Cu\n0.616161 0.883839 0.000000 Cu\n0.383839 0.116161 0.000000 Cu\n",
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{
"id": "mp-752399",
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"structure_string": "Ca8 W4 O20\n1.0\n5.466480 0.000000 0.000000\n0.000000 7.314453 0.000000\n0.000000 0.000000 10.720980\nCa W O\n8 4 20\ndirect\n0.250000 0.989500 0.241844 Ca\n0.750000 0.149397 0.420277 Ca\n0.250000 0.350603 0.920277 Ca\n0.750000 0.510500 0.741844 Ca\n0.250000 0.489500 0.258156 Ca\n0.750000 0.649397 0.079723 Ca\n0.250000 0.850603 0.579723 Ca\n0.750000 0.010500 0.758156 Ca\n0.750000 0.185353 0.058506 W\n0.250000 0.314647 0.558506 W\n0.750000 0.685353 0.441494 W\n0.250000 0.814647 0.941494 W\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.750000 0.068286 0.214976 O\n0.000780 0.145740 0.597712 O\n0.499220 0.145740 0.597712 O\n0.250000 0.231211 0.379356 O\n0.750000 0.268789 0.879356 O\n0.500780 0.354260 0.097712 O\n0.999220 0.354260 0.097712 O\n0.250000 0.431714 0.714976 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.750000 0.568286 0.285024 O\n0.000780 0.645740 0.902288 O\n0.499220 0.645740 0.902288 O\n0.250000 0.731211 0.120644 O\n0.750000 0.768789 0.620644 O\n0.500780 0.854260 0.402288 O\n0.999220 0.854260 0.402288 O\n0.250000 0.931714 0.785024 O\n",
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"formula_full": "Ca8 W4 O20",
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"spacegroup": 62
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{
"id": "mp-1207491",
"created_at": "2022-09-04T14:45:15.040994Z",
"structure_string": "Zn8 S4 O24\n1.0\n4.907898 0.000000 0.000000\n0.000000 6.417279 0.000000\n0.000000 0.000000 14.292024\nZn S O\n8 4 24\ndirect\n0.662801 0.127625 0.058957 Zn\n0.837199 0.872375 0.558957 Zn\n0.337199 0.627625 0.441043 Zn\n0.162801 0.372375 0.941043 Zn\n0.500146 0.358966 0.253485 Zn\n0.999854 0.641034 0.753485 Zn\n0.499854 0.858966 0.246515 Zn\n0.000146 0.141034 0.746515 Zn\n0.011939 0.108522 0.367779 S\n0.488061 0.891478 0.867779 S\n0.988061 0.608522 0.132221 S\n0.511939 0.391478 0.632221 S\n0.261508 0.607781 0.180082 O\n0.238492 0.392219 0.680082 O\n0.738492 0.107781 0.319918 O\n0.761508 0.892219 0.819918 O\n0.031786 0.605829 0.029838 O\n0.468214 0.394171 0.529838 O\n0.968214 0.105829 0.470162 O\n0.531786 0.894171 0.970162 O\n0.335978 0.081988 0.838004 O\n0.164022 0.918012 0.338004 O\n0.664022 0.581988 0.661996 O\n0.835978 0.418012 0.161996 O\n0.162921 0.300142 0.342842 O\n0.337079 0.699858 0.842842 O\n0.837078 0.800142 0.157158 O\n0.662922 0.199858 0.657158 O\n0.043276 0.139597 0.025423 O\n0.456724 0.860403 0.525423 O\n0.956724 0.639597 0.474577 O\n0.543276 0.360403 0.974577 O\n0.441078 0.113749 0.168385 O\n0.058922 0.886251 0.668385 O\n0.558922 0.613749 0.331615 O\n0.941078 0.386251 0.831615 O\n",
"nsites": 36,
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"formula_full": "Zn8 S4 O24",
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"spacegroup": 19
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{
"id": "mp-1224488",
"created_at": "2022-09-04T14:45:15.041398Z",
"structure_string": "Hf4 Al4 Fe4\n1.0\n2.543275 -4.430851 0.000000\n2.543275 4.430851 0.000000\n0.000000 0.000000 8.278934\nHf Al Fe\n4 4 4\ndirect\n0.332770 0.667230 0.181680 Hf\n0.663068 0.336932 0.294928 Hf\n0.663068 0.336932 0.705072 Hf\n0.332770 0.667230 0.818320 Hf\n0.833050 0.166950 0.000000 Al\n0.165520 0.331347 0.500000 Al\n0.668653 0.834480 0.500000 Al\n0.166186 0.833814 0.500000 Al\n0.002992 0.997008 0.245343 Fe\n0.002992 0.997008 0.754657 Fe\n0.835163 0.666136 0.000000 Fe\n0.333864 0.164837 0.000000 Fe\n",
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],
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"density": 9.302316280052864,
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"volume": 186.58850463919975,
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"formula_full": "Hf4 Al4 Fe4",
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"spacegroup": 38
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{
"id": "mp-1175533",
"created_at": "2022-09-04T14:45:15.048239Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.115050 0.000000 0.000000\n-1.618746 5.657763 0.000000\n-1.743334 -0.664913 9.906522\nLi Mn Co O\n9 2 5 16\ndirect\n0.499044 0.874037 0.625429 Li\n0.500770 0.378584 0.625118 Li\n0.500956 0.125963 0.374571 Li\n0.499230 0.621416 0.374882 Li\n0.497499 0.378557 0.119322 Li\n0.496598 0.875161 0.120097 Li\n0.502501 0.621443 0.880678 Li\n0.503402 0.124839 0.879903 Li\n0.000000 0.500000 0.000000 Li\n0.993461 0.743124 0.751217 Mn\n0.006539 0.256876 0.248783 Mn\n0.001921 0.253414 0.759234 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.998079 0.746586 0.240766 Co\n0.000000 0.000000 0.000000 Co\n0.222873 0.564221 0.688081 O\n0.214424 0.035768 0.681494 O\n0.218399 0.817186 0.434149 O\n0.234844 0.322780 0.431489 O\n0.231109 0.067852 0.189636 O\n0.232908 0.546394 0.195033 O\n0.235144 0.295291 0.928018 O\n0.225894 0.818086 0.927446 O\n0.781601 0.182814 0.565851 O\n0.765156 0.677220 0.568511 O\n0.777127 0.435779 0.311919 O\n0.785576 0.964232 0.318506 O\n0.764856 0.704709 0.071982 O\n0.774106 0.181914 0.072554 O\n0.768891 0.932148 0.810364 O\n0.767092 0.453606 0.804967 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Li12 Fe6 Si6 O24\n1.0\n5.069217 -0.000127 -0.000145\n2.534501 4.389885 0.000062\n0.000275 0.000192 23.276326\nLi Fe Si O\n12 6 6 24\ndirect\n0.440831 0.888245 0.292882 Li\n0.440770 0.888206 0.792871 Li\n0.670954 0.440838 0.459567 Li\n0.670981 0.440726 0.959579 Li\n0.888198 0.671021 0.126226 Li\n0.888145 0.670984 0.626235 Li\n0.329062 0.111795 0.040419 Li\n0.329026 0.111791 0.540427 Li\n0.111837 0.559162 0.373768 Li\n0.111902 0.559046 0.873793 Li\n0.559158 0.329042 0.207107 Li\n0.559094 0.329041 0.707102 Li\n0.545816 0.454011 0.583315 Fe\n0.999556 0.546021 0.250026 Fe\n0.454517 0.999543 0.916676 Fe\n0.546144 0.454280 0.083290 Fe\n0.999809 0.546265 0.750047 Fe\n0.454610 0.999594 0.416636 Fe\n0.805717 0.194381 0.333338 Si\n0.805631 0.194340 0.833335 Si\n0.194352 0.000028 0.166668 Si\n0.194266 0.000067 0.666676 Si\n0.999996 0.805715 0.499999 Si\n0.000047 0.805618 0.000015 Si\n0.288659 0.852355 0.480924 O\n0.288703 0.852274 0.980928 O\n0.858955 0.288809 0.147624 O\n0.858891 0.288745 0.647609 O\n0.141109 0.147694 0.352380 O\n0.141007 0.147646 0.852372 O\n0.852302 0.859039 0.314275 O\n0.852247 0.858937 0.814307 O\n0.147698 0.711317 0.185716 O\n0.147597 0.711338 0.685737 O\n0.711388 0.140973 0.019067 O\n0.711300 0.141007 0.519054 O\n0.677355 0.437694 0.279167 O\n0.677199 0.437667 0.779177 O\n0.437684 0.885042 0.112493 O\n0.437580 0.885015 0.612503 O\n0.884968 0.677376 0.445839 O\n0.884977 0.677335 0.945856 O\n0.115023 0.562313 0.054151 O\n0.114930 0.562363 0.554145 O\n0.322668 0.115016 0.220825 O\n0.322593 0.115034 0.720830 O\n0.562368 0.322711 0.387485 O\n0.562380 0.322544 0.887505 O\n",
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"formula_full": "Li12 Fe6 Si6 O24",
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{
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"structure_string": "Mn1 Cu2 Sb1 O4\n1.0\n1.687304 -2.922496 0.000000\n1.687304 2.922496 0.000000\n0.000000 0.000000 11.641507\nMn Cu Sb O\n1 2 1 4\ndirect\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.264828 Cu\n0.666667 0.333333 0.735172 Cu\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666667 0.419624 O\n0.666667 0.333333 0.580376 O\n0.666667 0.333333 0.894177 O\n0.333333 0.666667 0.105823 O\n",
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{
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"structure_string": "Rb8 C2 O8\n1.0\n5.763696 0.000000 0.000000\n0.000000 7.059947 0.000000\n0.000000 0.184462 8.583840\nRb C O\n8 2 8\ndirect\n0.238906 0.875506 0.590773 Rb\n0.743117 0.547770 0.587861 Rb\n0.246835 0.009726 0.161857 Rb\n0.196172 0.584420 0.053761 Rb\n0.746835 0.990274 0.838143 Rb\n0.696172 0.415580 0.946239 Rb\n0.243117 0.452230 0.412139 Rb\n0.738906 0.124494 0.409227 Rb\n0.728199 0.705964 0.257994 C\n0.228199 0.294036 0.742006 C\n0.726286 0.498331 0.258921 O\n0.937067 0.768148 0.330169 O\n0.226286 0.501669 0.741079 O\n0.217908 0.222790 0.900155 O\n0.532221 0.771234 0.342872 O\n0.032221 0.228766 0.657128 O\n0.717908 0.777210 0.099845 O\n0.437067 0.231852 0.669831 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Rb",
"density": 3.973251339664469,
"density_atomic": 0.05153335103906305,
"volume": 349.28836640869196,
"volume_molar": 11.685909490797771,
"formula_full": "Rb8 C2 O8",
"formula_reduced": "Rb4CO4",
"formula_anonymous": "AB4C4",
"energy": -94.17933452,
"energy_per_atom": -5.232185251111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.68333452000002,
"band_gap": 1.6338,
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"is_magnetic": false,
"total_magnetization": 0.0017254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.506000Z",
"spacegroup": 4
},
{
"id": "mp-631317",
"created_at": "2022-09-04T14:45:15.068721Z",
"structure_string": "Na1 Ir1 Pb1\n1.0\n0.000000 3.245635 3.245635\n3.245635 0.000000 3.245635\n3.245635 3.245635 0.000000\nNa Ir Pb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ir-Na-Pb",
"density": 10.257722289078334,
"density_atomic": 0.04387248407154603,
"volume": 68.37998949655285,
"volume_molar": 13.726464063852095,
"formula_full": "Na1 Ir1 Pb1",
"formula_reduced": "NaIrPb",
"formula_anonymous": "ABC",
"energy": -11.25434927,
"energy_per_atom": -3.7514497566666667,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.25434927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.355000Z",
"spacegroup": 216
},
{
"id": "mp-1412039",
"created_at": "2022-09-04T14:45:15.072430Z",
"structure_string": "Ti2 Zn2 F10\n1.0\n3.209227 4.345450 0.000000\n-3.209227 4.345450 0.000000\n0.000000 3.283192 6.801223\nTi Zn F\n2 2 10\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.521190 0.478810 0.750000 Zn\n0.478810 0.521190 0.250000 Zn\n0.124554 0.875446 0.250000 F\n0.875446 0.124554 0.750000 F\n0.219924 0.268314 0.372453 F\n0.731686 0.780076 0.127547 F\n0.705335 0.317866 0.045005 F\n0.682134 0.294665 0.454995 F\n0.294665 0.682134 0.954995 F\n0.317866 0.705335 0.545005 F\n0.268314 0.219924 0.872453 F\n0.780076 0.731686 0.627547 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Zn",
"F"
],
"chemical_system": "F-Ti-Zn",
"density": 3.6462754045293493,
"density_atomic": 0.0738033084272192,
"volume": 189.69339313299264,
"volume_molar": 8.159716533492135,
"formula_full": "Ti2 Zn2 F10",
"formula_reduced": "TiZnF5",
"formula_anonymous": "ABC5",
"energy": -81.46932855,
"energy_per_atom": -5.819237753571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.84932855,
"band_gap": 0.1756000000000002,
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"total_magnetization": 1.9995984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.530000Z",
"spacegroup": 15
}
]
}