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{
"id": "mp-1069824",
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{
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{
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"structure_string": "Li14 Cr2 N8 O1\n1.0\n2.906492 -5.034192 0.000000\n2.906492 5.034192 0.000000\n0.000000 0.000000 8.226290\nLi Cr N O\n14 2 8 1\ndirect\n0.927961 0.303669 0.090271 Li\n0.696331 0.624292 0.090271 Li\n0.375708 0.072039 0.090271 Li\n0.072039 0.696331 0.909729 Li\n0.303669 0.375708 0.909729 Li\n0.624292 0.927961 0.909729 Li\n0.352337 0.312603 0.413885 Li\n0.687397 0.039734 0.413885 Li\n0.960266 0.647663 0.413885 Li\n0.647663 0.687397 0.586115 Li\n0.312603 0.960266 0.586115 Li\n0.039734 0.352337 0.586115 Li\n0.000000 0.000000 0.256760 Li\n0.000000 0.000000 0.743240 Li\n0.666667 0.333333 0.760876 Cr\n0.333333 0.666667 0.239124 Cr\n0.938835 0.306807 0.831345 N\n0.666667 0.333333 0.547830 N\n0.061165 0.693193 0.168655 N\n0.306807 0.367972 0.168655 N\n0.632028 0.938835 0.168655 N\n0.367972 0.061165 0.831345 N\n0.693193 0.632028 0.831345 N\n0.333333 0.666667 0.452170 N\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Li14 Cr2 N8 O1",
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},
{
"id": "mp-729974",
"created_at": "2022-09-04T14:42:13.306671Z",
"structure_string": "P3 Pb2 O10\n1.0\n7.491379 2.852691 0.000000\n-7.491379 2.852691 0.000000\n0.000000 0.759571 4.951475\nP Pb O\n3 2 10\ndirect\n0.574154 0.574154 0.763301 P\n0.608882 0.287195 0.477008 P\n0.287195 0.608882 0.477008 P\n0.177489 0.882474 0.018559 Pb\n0.882474 0.177489 0.018559 Pb\n0.343554 0.114456 0.402945 O\n0.114456 0.343554 0.402945 O\n0.317635 0.317635 0.893035 O\n0.769373 0.769373 0.938428 O\n0.399614 0.813979 0.244951 O\n0.813979 0.399614 0.244951 O\n0.593602 0.156268 0.732155 O\n0.156268 0.593602 0.732155 O\n0.713186 0.545006 0.562189 O\n0.545006 0.713186 0.562189 O\n",
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{
"id": "mp-1104144",
"created_at": "2022-09-04T14:42:13.309119Z",
"structure_string": "Li4 Sm4 Ge6\n1.0\n2.198123 -9.298287 0.000000\n2.198123 9.298287 0.000000\n0.000000 0.000000 6.924205\nLi Sm Ge\n4 4 6\ndirect\n0.808758 0.191242 0.436910 Li\n0.191242 0.808758 0.563090 Li\n0.808758 0.191242 0.063090 Li\n0.191242 0.808758 0.936910 Li\n0.552137 0.447863 0.750000 Sm\n0.447863 0.552137 0.250000 Sm\n0.343089 0.656911 0.750000 Sm\n0.656911 0.343089 0.250000 Sm\n0.937716 0.062284 0.932933 Ge\n0.062284 0.937716 0.067067 Ge\n0.937716 0.062284 0.567067 Ge\n0.062284 0.937716 0.432933 Ge\n0.720358 0.279642 0.750000 Ge\n0.279642 0.720358 0.250000 Ge\n",
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"formula_full": "Li4 Sm4 Ge6",
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{
"id": "mp-1187245",
"created_at": "2022-09-04T14:42:13.315504Z",
"structure_string": "Ti1 Mo2 W1\n1.0\n0.000000 3.167731 3.167731\n3.167731 0.000000 3.167731\n3.167731 3.167731 0.000000\nTi Mo W\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Mo\n0.750000 0.750000 0.750000 Mo\n0.000000 0.000000 0.000000 W\n",
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{
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"created_at": "2022-09-04T14:42:13.317635Z",
"structure_string": "Li1 Y2 Fe4 O8\n1.0\n5.683550 0.009301 3.295544\n1.905052 5.284130 3.212563\n0.149335 0.005165 6.562185\nLi Y Fe O\n1 2 4 8\ndirect\n0.876287 0.875188 0.876433 Li\n0.628811 0.628629 0.628836 Y\n0.369688 0.368786 0.369509 Y\n0.011896 0.469118 0.012267 Fe\n0.012879 0.009405 0.012487 Fe\n0.469641 0.009834 0.004667 Fe\n0.004679 0.010152 0.469769 Fe\n0.216288 0.769304 0.773145 O\n0.231172 0.232019 0.780556 O\n0.227990 0.780707 0.227710 O\n0.236078 0.233285 0.236234 O\n0.773277 0.769311 0.216397 O\n0.780649 0.232270 0.231274 O\n0.774038 0.216399 0.774085 O\n0.761626 0.770594 0.761630 O\n",
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{
"id": "mp-21932",
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"structure_string": "Na12 Li12 Co8 F48\n1.0\n-6.259687 6.259687 6.259687\n6.259687 -6.259687 6.259687\n6.259687 6.259687 -6.259687\nNa Li Co F\n12 12 8 48\ndirect\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.750000 0.625000 0.875000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.625000 0.375000 0.250000 Li\n0.250000 0.125000 0.875000 Li\n0.750000 0.875000 0.125000 Li\n0.125000 0.750000 0.875000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.750000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.422367 0.825459 0.808693 F\n0.403092 0.825459 0.516767 F\n0.077633 0.691307 0.674541 F\n0.096908 0.613675 0.422367 F\n0.516767 0.403092 0.825459 F\n0.077633 0.886325 0.403092 F\n0.983233 0.674541 0.096908 F\n0.825459 0.808693 0.422367 F\n0.691307 0.674541 0.077633 F\n0.808693 0.886325 0.983233 F\n0.983233 0.808693 0.886325 F\n0.825459 0.516767 0.403092 F\n0.691307 0.516767 0.613675 F\n0.613675 0.422367 0.096908 F\n0.613675 0.691307 0.516767 F\n0.674541 0.077633 0.691307 F\n0.516767 0.613675 0.691307 F\n0.422367 0.096908 0.613675 F\n0.096908 0.983233 0.674541 F\n0.886325 0.403092 0.077633 F\n0.113675 0.016767 0.191307 F\n0.596908 0.922367 0.113675 F\n0.191307 0.577633 0.174541 F\n0.174541 0.191307 0.577633 F\n0.325459 0.903092 0.016767 F\n0.016767 0.325459 0.903092 F\n0.922367 0.113675 0.596908 F\n0.483233 0.596908 0.174541 F\n0.903092 0.386325 0.577633 F\n0.922367 0.308693 0.325459 F\n0.596908 0.174541 0.483233 F\n0.577633 0.903092 0.386325 F\n0.308693 0.325459 0.922367 F\n0.191307 0.113675 0.016767 F\n0.016767 0.191307 0.113675 F\n0.174541 0.483233 0.596908 F\n0.308693 0.483233 0.386325 F\n0.386325 0.577633 0.903092 F\n0.386325 0.308693 0.483233 F\n0.325459 0.922367 0.308693 F\n0.483233 0.386325 0.308693 F\n0.903092 0.016767 0.325459 F\n0.113675 0.596908 0.922367 F\n0.577633 0.174541 0.191307 F\n0.886325 0.983233 0.808693 F\n0.403092 0.077633 0.886325 F\n0.808693 0.422367 0.825459 F\n0.674541 0.096908 0.983233 F\n",
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{
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"structure_string": "Cs2 Y2 Mg12\n1.0\n5.432474 0.000000 0.000000\n0.000000 7.353010 0.000000\n0.000000 0.000000 11.908187\nCs Y Mg\n2 2 12\ndirect\n0.000000 0.500000 0.833159 Cs\n0.000000 0.000000 0.333159 Cs\n0.000000 0.500000 0.341257 Y\n0.000000 0.000000 0.841257 Y\n0.000000 0.254285 0.081333 Mg\n0.000000 0.745715 0.081333 Mg\n0.500000 0.222298 0.928501 Mg\n0.500000 0.777702 0.928501 Mg\n0.500000 0.500000 0.163562 Mg\n0.500000 0.500000 0.642358 Mg\n0.000000 0.754285 0.581333 Mg\n0.000000 0.245715 0.581333 Mg\n0.500000 0.722298 0.428501 Mg\n0.500000 0.277702 0.428501 Mg\n0.500000 0.000000 0.663562 Mg\n0.500000 0.000000 0.142358 Mg\n",
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{
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"structure_string": "Na4 Mn8 O16\n1.0\n4.240190 -4.609373 0.000000\n4.240190 4.609373 0.000000\n0.000000 0.000000 8.430262\nNa Mn O\n4 8 16\ndirect\n0.244737 0.755263 0.250000 Na\n0.727200 0.727200 0.500000 Na\n0.755263 0.244737 0.750000 Na\n0.272800 0.272800 0.000000 Na\n0.236211 0.509248 0.622560 Mn\n0.238556 0.009120 0.627507 Mn\n0.490752 0.763789 0.877440 Mn\n0.990880 0.761444 0.872493 Mn\n0.761444 0.990880 0.127507 Mn\n0.763789 0.490752 0.122560 Mn\n0.009120 0.238556 0.372493 Mn\n0.509248 0.236211 0.377440 Mn\n0.956886 0.760168 0.106590 O\n0.986357 0.224183 0.146684 O\n0.239936 0.464890 0.393230 O\n0.239832 0.043114 0.393410 O\n0.564015 0.222659 0.140181 O\n0.535110 0.760064 0.106770 O\n0.777341 0.435985 0.359819 O\n0.775817 0.013643 0.353316 O\n0.464890 0.239936 0.606770 O\n0.435985 0.777341 0.640181 O\n0.760168 0.956886 0.893410 O\n0.760064 0.535110 0.893230 O\n0.013643 0.775817 0.646684 O\n0.043114 0.239832 0.606590 O\n0.224183 0.986357 0.853316 O\n0.222659 0.564015 0.859819 O\n",
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"formula_full": "Na4 Mn8 O16",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -212.40814014,
"energy_per_atom": -7.586005005,
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"updated_at": "2021-11-28T01:35:38.009000Z",
"spacegroup": 20
},
{
"id": "mp-1043869",
"created_at": "2022-09-04T14:42:13.328558Z",
"structure_string": "Mg4 Sb12 O28\n1.0\n5.452912 0.000000 0.000000\n0.000000 10.530126 0.000000\n0.000000 0.000000 10.560502\nMg Sb O\n4 12 28\ndirect\n0.690025 0.750000 0.147611 Mg\n0.190025 0.250000 0.352389 Mg\n0.309975 0.250000 0.852389 Mg\n0.809975 0.750000 0.647611 Mg\n0.340154 0.987173 0.625783 Sb\n0.840154 0.012827 0.874217 Sb\n0.659846 0.487173 0.374217 Sb\n0.159846 0.512827 0.125783 Sb\n0.290209 0.750000 0.854887 Sb\n0.790209 0.250000 0.645113 Sb\n0.709791 0.250000 0.145113 Sb\n0.209791 0.750000 0.354887 Sb\n0.840154 0.487173 0.874217 Sb\n0.340154 0.512827 0.625783 Sb\n0.159846 0.987173 0.125783 Sb\n0.659846 0.012827 0.374217 Sb\n0.974174 0.131879 0.212685 O\n0.474174 0.868121 0.287315 O\n0.025826 0.631879 0.787315 O\n0.525826 0.368121 0.712685 O\n0.025826 0.868121 0.787315 O\n0.525826 0.131879 0.712685 O\n0.974174 0.368121 0.212685 O\n0.474174 0.631879 0.287315 O\n0.480777 0.123270 0.216699 O\n0.980777 0.876730 0.283301 O\n0.519223 0.623270 0.783301 O\n0.019223 0.376730 0.716699 O\n0.519223 0.876730 0.783301 O\n0.019223 0.123270 0.716699 O\n0.480777 0.376730 0.216699 O\n0.980777 0.623270 0.283301 O\n0.152058 0.750000 0.534470 O\n0.652058 0.250000 0.965530 O\n0.847942 0.250000 0.465530 O\n0.347942 0.750000 0.034470 O\n0.149834 0.408879 0.955438 O\n0.649834 0.591121 0.544562 O\n0.850166 0.908879 0.044562 O\n0.350166 0.091121 0.455438 O\n0.850166 0.591121 0.044562 O\n0.350166 0.408879 0.455438 O\n0.149834 0.091121 0.955438 O\n0.649834 0.908879 0.544562 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 5.494186185296699,
"density_atomic": 0.07256146734291277,
"volume": 606.382445273105,
"volume_molar": 8.299364635971898,
"formula_full": "Mg4 Sb12 O28",
"formula_reduced": "MgSb3O7",
"formula_anonymous": "AB3C7",
"energy": -277.20769193,
"energy_per_atom": -6.30017481659091,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -257.97169193,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:41.759000Z",
"spacegroup": 62
},
{
"id": "mp-754176",
"created_at": "2022-09-04T14:42:13.330389Z",
"structure_string": "Ce3 Th3 O11\n1.0\n3.932595 0.000000 0.000000\n0.000000 6.873752 0.000000\n0.000000 0.007351 9.675671\nCe Th O\n3 3 11\ndirect\n0.500000 0.169748 0.655865 Ce\n0.500000 0.515473 0.000211 Ce\n0.000000 0.987169 0.006288 Ce\n0.000000 0.661808 0.672680 Th\n0.000000 0.332131 0.328556 Th\n0.500000 0.833132 0.335595 Th\n0.500000 0.166928 0.413111 O\n0.000000 0.668455 0.917959 O\n0.500000 0.483587 0.758546 O\n0.000000 0.337915 0.576038 O\n0.000000 0.019677 0.767787 O\n0.500000 0.828691 0.589072 O\n0.000000 0.666040 0.417599 O\n0.500000 0.502875 0.245316 O\n0.000000 0.313966 0.065693 O\n0.000000 0.996918 0.254833 O\n0.500000 0.848819 0.078185 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Th",
"O"
],
"chemical_system": "Ce-O-Th",
"density": 8.20560389935911,
"density_atomic": 0.0649972147775461,
"volume": 261.5496688309298,
"volume_molar": 9.265228949595553,
"formula_full": "Ce3 Th3 O11",
"formula_reduced": "Ce3Th3O11",
"formula_anonymous": "A3B3C11",
"energy": -164.52141582,
"energy_per_atom": -9.677730342352941,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -156.96441582,
"band_gap": 0.2721999999999998,
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"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.465000Z",
"spacegroup": 6
}
]
}