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{
"id": "mp-1212602",
"created_at": "2022-09-04T14:43:10.413927Z",
"structure_string": "La8 Cu8 Mo16 O64\n1.0\n10.123805 0.000000 0.000000\n0.000000 10.185455 0.000000\n0.000000 0.000000 13.881082\nLa Cu Mo O\n8 8 16 64\ndirect\n0.379055 0.956838 0.626650 La\n0.620945 0.043162 0.373350 La\n0.120945 0.456838 0.373350 La\n0.620945 0.543162 0.126650 La\n0.879055 0.543162 0.626650 La\n0.379055 0.456838 0.873350 La\n0.879055 0.043162 0.873350 La\n0.120945 0.956838 0.126650 La\n0.419169 0.773046 0.986979 Cu\n0.580831 0.226954 0.013021 Cu\n0.080831 0.273046 0.013021 Cu\n0.580831 0.726954 0.486979 Cu\n0.919169 0.726954 0.986979 Cu\n0.419169 0.273046 0.513021 Cu\n0.919169 0.226954 0.513021 Cu\n0.080831 0.773046 0.486979 Cu\n0.286796 0.583795 0.581648 Mo\n0.713204 0.416205 0.418352 Mo\n0.213204 0.083795 0.418352 Mo\n0.713204 0.916205 0.081648 Mo\n0.786796 0.916205 0.581648 Mo\n0.286796 0.083795 0.918352 Mo\n0.786796 0.416205 0.918352 Mo\n0.213204 0.583795 0.081648 Mo\n0.132277 0.736074 0.795828 Mo\n0.867723 0.263926 0.204172 Mo\n0.367723 0.236074 0.204172 Mo\n0.867723 0.763926 0.295828 Mo\n0.632277 0.763926 0.795828 Mo\n0.132277 0.236074 0.704172 Mo\n0.632277 0.263926 0.704172 Mo\n0.367723 0.736074 0.295828 Mo\n0.339371 0.943308 0.988527 O\n0.660629 0.056692 0.011473 O\n0.160629 0.443308 0.011473 O\n0.660629 0.556692 0.488527 O\n0.839371 0.556692 0.988527 O\n0.339371 0.443308 0.511473 O\n0.839371 0.056692 0.511473 O\n0.160629 0.943308 0.488527 O\n0.400393 0.720370 0.559660 O\n0.599607 0.279630 0.440340 O\n0.099607 0.220370 0.440340 O\n0.599607 0.779630 0.059660 O\n0.900393 0.779630 0.559660 O\n0.400393 0.220370 0.940340 O\n0.900393 0.279630 0.940340 O\n0.099607 0.720370 0.059660 O\n0.109295 0.594343 0.542532 O\n0.890705 0.405657 0.457468 O\n0.390705 0.094343 0.457468 O\n0.890705 0.905657 0.042532 O\n0.609295 0.905657 0.542532 O\n0.109295 0.094343 0.957468 O\n0.609295 0.405657 0.957468 O\n0.390705 0.594343 0.042532 O\n0.015464 0.616848 0.755432 O\n0.984536 0.383152 0.244568 O\n0.484536 0.116848 0.244568 O\n0.984536 0.883152 0.255432 O\n0.515464 0.883152 0.755432 O\n0.015464 0.116848 0.744568 O\n0.515464 0.383152 0.744568 O\n0.484536 0.616848 0.255432 O\n0.206999 0.809977 0.690670 O\n0.793001 0.190023 0.309330 O\n0.293001 0.309977 0.309330 O\n0.793001 0.690023 0.190670 O\n0.706999 0.690023 0.690670 O\n0.206999 0.309977 0.809330 O\n0.706999 0.190023 0.809330 O\n0.293001 0.809977 0.190670 O\n0.296486 0.539137 0.704935 O\n0.703514 0.460863 0.295065 O\n0.203514 0.039137 0.295065 O\n0.703514 0.960863 0.204935 O\n0.796486 0.960863 0.704935 O\n0.296486 0.039137 0.795065 O\n0.796486 0.460863 0.795065 O\n0.203514 0.539137 0.204935 O\n0.038647 0.854751 0.862765 O\n0.961353 0.145249 0.137235 O\n0.461353 0.354751 0.137235 O\n0.961353 0.645249 0.362765 O\n0.538647 0.645249 0.862765 O\n0.038647 0.354751 0.637235 O\n0.538647 0.145249 0.637235 O\n0.461353 0.854751 0.362765 O\n0.251127 0.665512 0.878889 O\n0.748873 0.334488 0.121111 O\n0.248873 0.165512 0.121111 O\n0.748873 0.834488 0.378889 O\n0.751127 0.834488 0.878889 O\n0.251127 0.165512 0.621111 O\n0.751127 0.334488 0.621111 O\n0.248873 0.665512 0.378889 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-La-Mo-O",
"density": 4.847677951947828,
"density_atomic": 0.06706928978954943,
"volume": 1431.3555473932943,
"volume_molar": 8.978983941676324,
"formula_full": "La8 Cu8 Mo16 O64",
"formula_reduced": "LaCu(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -779.9121659299999,
"energy_per_atom": -8.124085061770833,
"energy_above_hull": null,
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"energy_uncorrected": -684.71216593,
"band_gap": 1.4535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.887000Z",
"spacegroup": 61
},
{
"id": "mp-1246241",
"created_at": "2022-09-04T14:43:11.760719Z",
"structure_string": "Fe8 Ru2 N8\n1.0\n4.830139 -0.145307 -0.321984\n1.643374 4.549667 -0.037997\n0.781678 2.049278 7.643603\nFe Ru N\n8 2 8\ndirect\n0.724294 0.587242 0.225974 Fe\n0.275706 0.412758 0.774026 Fe\n0.776848 0.274901 0.960030 Fe\n0.223152 0.725099 0.039970 Fe\n0.788938 0.427573 0.592147 Fe\n0.211062 0.572427 0.407853 Fe\n0.289552 0.934442 0.579679 Fe\n0.710448 0.065558 0.420321 Fe\n0.761710 0.866780 0.792573 Ru\n0.238290 0.133220 0.207427 Ru\n0.998440 0.717768 0.594272 N\n0.001560 0.282232 0.405728 N\n0.817767 0.853015 0.037899 N\n0.182233 0.146985 0.962101 N\n0.459880 0.638070 0.849786 N\n0.540120 0.361930 0.150214 N\n0.517843 0.782179 0.393145 N\n0.482157 0.217821 0.606855 N\n",
"nsites": 18,
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"elements": [
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"Ru",
"N"
],
"chemical_system": "Fe-N-Ru",
"density": 7.422483921322344,
"density_atomic": 0.10573395981210504,
"volume": 170.2385877913489,
"volume_molar": 5.695559658128447,
"formula_full": "Fe8 Ru2 N8",
"formula_reduced": "Fe4RuN4",
"formula_anonymous": "AB4C4",
"energy": -151.78322023,
"energy_per_atom": -8.432401123888889,
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"energy_uncorrected": -148.89522023,
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"updated_at": "2021-11-28T01:36:12.068000Z",
"spacegroup": 2
},
{
"id": "mp-1209855",
"created_at": "2022-09-04T14:43:12.217767Z",
"structure_string": "Pu8 Mn2\n1.0\n-4.558961 -4.558961 0.000000\n-4.558961 0.000000 -4.558961\n0.000000 -4.558961 -4.558961\nPu Mn\n8 2\ndirect\n0.597669 0.597669 0.597669 Pu\n0.206993 0.597669 0.597669 Pu\n0.597669 0.206993 0.597669 Pu\n0.543007 0.152331 0.152331 Pu\n0.152331 0.152331 0.152331 Pu\n0.597669 0.597669 0.206993 Pu\n0.152331 0.543007 0.152331 Pu\n0.152331 0.152331 0.543007 Pu\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Mn\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"Mn"
],
"chemical_system": "Mn-Pu",
"density": 18.06691632798572,
"density_atomic": 0.05276821133508163,
"volume": 189.5080342310513,
"volume_molar": 11.412440572902895,
"formula_full": "Pu8 Mn2",
"formula_reduced": "Pu4Mn",
"formula_anonymous": "AB4",
"energy": -122.04200081,
"energy_per_atom": -12.204200081,
"energy_above_hull": null,
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"energy_uncorrected": -122.04200081,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:56.421000Z",
"spacegroup": 227
},
{
"id": "mp-530553",
"created_at": "2022-09-04T14:43:11.326291Z",
"structure_string": "Sr8 V12 O36\n1.0\n6.907554 -0.228643 -1.636765\n-3.718854 6.206895 -1.919686\n0.490530 0.780048 18.066002\nSr V O\n8 12 36\ndirect\n0.120692 0.375234 0.874961 Sr\n0.124095 0.378391 0.374896 Sr\n0.701618 0.954222 0.951586 Sr\n0.298888 0.052004 0.548579 Sr\n0.701112 0.947996 0.451421 Sr\n0.298382 0.045778 0.048414 Sr\n0.875905 0.621609 0.625104 Sr\n0.879308 0.624766 0.125039 Sr\n0.090430 0.841537 0.840140 V\n0.088991 0.841511 0.340220 V\n0.332048 0.581935 0.580121 V\n0.505118 0.539853 0.755346 V\n0.504998 0.970578 0.255353 V\n0.332849 0.581357 0.080167 V\n0.667151 0.418643 0.919833 V\n0.495002 0.029422 0.744647 V\n0.494882 0.460147 0.244654 V\n0.667952 0.418065 0.419879 V\n0.911009 0.158489 0.659780 V\n0.909570 0.158463 0.159860 V\n0.221946 0.937994 0.774106 O\n0.259916 0.787675 0.901547 O\n0.047406 0.019227 0.902686 O\n0.295448 0.782114 0.639279 O\n0.173121 0.388839 0.723888 O\n0.224358 0.937261 0.275086 O\n0.078352 0.358866 0.519823 O\n0.258819 0.791028 0.403177 O\n0.545081 0.785790 0.787969 O\n0.042917 0.019197 0.401182 O\n0.299441 0.783346 0.140280 O\n0.174016 0.385874 0.223078 O\n0.077494 0.359647 0.020101 O\n0.509275 0.496746 0.859773 O\n0.462521 0.679771 0.518026 O\n0.538974 0.319549 0.982166 O\n0.488091 0.503286 0.641089 O\n0.472714 0.212013 0.712303 O\n0.527286 0.787987 0.287697 O\n0.511909 0.496714 0.358911 O\n0.461026 0.680451 0.017834 O\n0.537479 0.320229 0.481974 O\n0.490725 0.503254 0.140227 O\n0.922506 0.640353 0.979899 O\n0.825984 0.614126 0.776922 O\n0.700559 0.216654 0.859720 O\n0.957083 0.980803 0.598818 O\n0.454919 0.214210 0.212031 O\n0.741181 0.208972 0.596823 O\n0.921648 0.641134 0.480177 O\n0.775642 0.062739 0.724914 O\n0.826879 0.611161 0.276112 O\n0.704552 0.217886 0.360721 O\n0.952594 0.980773 0.097314 O\n0.740084 0.212325 0.098453 O\n0.778054 0.062006 0.225894 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"V",
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],
"chemical_system": "O-Sr-V",
"density": 4.02244168209886,
"density_atomic": 0.07184099199360075,
"volume": 779.499258654282,
"volume_molar": 8.38259688916381,
"formula_full": "Sr8 V12 O36",
"formula_reduced": "Sr2V3O9",
"formula_anonymous": "A2B3C9",
"energy": -458.15257514,
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"updated_at": "2021-11-28T01:36:00.504000Z",
"spacegroup": 2
},
{
"id": "mp-1113300",
"created_at": "2022-09-04T14:43:11.340325Z",
"structure_string": "Cs2 In1 Hg1 Br6\n1.0\n0.000000 5.719802 5.719802\n5.719802 0.000000 5.719802\n5.719802 5.719802 0.000000\nCs In Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.758283 0.241717 0.241717 Br\n0.241717 0.241717 0.758283 Br\n0.241717 0.758283 0.758283 Br\n0.241717 0.758283 0.241717 Br\n0.758283 0.241717 0.758283 Br\n0.758283 0.758283 0.241717 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"In",
"Hg",
"Br"
],
"chemical_system": "Br-Cs-Hg-In",
"density": 4.705928308161496,
"density_atomic": 0.02671941950158438,
"volume": 374.25962788626566,
"volume_molar": 22.53844159916313,
"formula_full": "Cs2 In1 Hg1 Br6",
"formula_reduced": "Cs2InHgBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.25797477,
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"updated_at": "2021-11-28T01:36:08.222000Z",
"spacegroup": 225
},
{
"id": "mp-1043996",
"created_at": "2022-09-04T14:43:11.350384Z",
"structure_string": "La2 Mg2 Mn2 Fe2 O12\n1.0\n5.479710 0.000008 0.000005\n0.000008 5.338525 -0.012936\n0.000007 -0.017695 7.650471\nLa Mg Mn Fe O\n2 2 2 2 12\ndirect\n0.033632 0.991971 0.250425 La\n0.466366 0.491973 0.750426 La\n0.554678 0.526226 0.250566 Mg\n0.945331 0.026223 0.750565 Mg\n0.502316 0.999425 0.499288 Mn\n0.997683 0.499418 0.999277 Mn\n0.499842 0.001292 0.002508 Fe\n0.000157 0.501286 0.502508 Fe\n0.019919 0.626964 0.755460 O\n0.194737 0.199645 0.942477 O\n0.203961 0.188601 0.557601 O\n0.296038 0.688600 0.057601 O\n0.305262 0.699644 0.442478 O\n0.480080 0.126964 0.255459 O\n0.543811 0.924016 0.744526 O\n0.727359 0.266047 0.551259 O\n0.733321 0.275819 0.945894 O\n0.766680 0.775819 0.445894 O\n0.772640 0.766046 0.051258 O\n0.956188 0.424015 0.244525 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-Mn-O",
"density": 5.490405037928669,
"density_atomic": 0.08936457627296623,
"volume": 223.80232564309958,
"volume_molar": 6.738845537190516,
"formula_full": "La2 Mg2 Mn2 Fe2 O12",
"formula_reduced": "LaMgMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -158.475957,
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"updated_at": "2021-11-28T01:36:01.785000Z",
"spacegroup": 7
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{
"id": "mp-760175",
"created_at": "2022-09-04T14:43:11.355066Z",
"structure_string": "Li4 Fe8 O4 F12\n1.0\n6.224351 0.000000 0.000000\n0.000000 6.229378 0.000000\n0.000000 0.000000 8.842649\nLi Fe O F\n4 8 4 12\ndirect\n0.750000 0.467972 0.607917 Li\n0.250000 0.532028 0.392083 Li\n0.250000 0.032028 0.107917 Li\n0.750000 0.967972 0.892083 Li\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.750000 0.748568 0.239016 Fe\n0.750000 0.248568 0.260984 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.250000 0.251432 0.760984 Fe\n0.250000 0.751432 0.739016 Fe\n0.750000 0.198111 0.481825 O\n0.250000 0.801889 0.518175 O\n0.250000 0.301889 0.981825 O\n0.750000 0.698111 0.018175 O\n0.750000 0.736867 0.474313 F\n0.250000 0.263133 0.525687 F\n0.503374 0.496525 0.255412 F\n0.996626 0.496525 0.255412 F\n0.996626 0.996525 0.244588 F\n0.503374 0.996525 0.244588 F\n0.250000 0.763133 0.974313 F\n0.750000 0.236867 0.025687 F\n0.003374 0.003475 0.755412 F\n0.496626 0.003475 0.755412 F\n0.003374 0.503475 0.744588 F\n0.496626 0.503475 0.744588 F\n",
"nsites": 28,
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"elements": [
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"O",
"F"
],
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"density": 3.7122865498201425,
"density_atomic": 0.08166517272510825,
"volume": 342.8634149131151,
"volume_molar": 7.374184807360936,
"formula_full": "Li4 Fe8 O4 F12",
"formula_reduced": "LiFe2OF3",
"formula_anonymous": "ABC2D3",
"energy": -184.99373848,
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"updated_at": "2021-11-28T01:36:01.030000Z",
"spacegroup": 62
},
{
"id": "mp-1186288",
"created_at": "2022-09-04T14:43:11.356178Z",
"structure_string": "Nd5 Mg1\n1.0\n1.848410 -9.264956 0.000000\n1.848410 9.264956 0.000000\n0.000000 0.000000 5.882012\nNd Mg\n5 1\ndirect\n0.003807 0.996193 0.000000 Nd\n0.673068 0.326932 0.000000 Nd\n0.332289 0.667711 0.000000 Nd\n0.555511 0.444489 0.500000 Nd\n0.880326 0.119674 0.500000 Nd\n0.220515 0.779485 0.500000 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Nd",
"density": 6.144802249156714,
"density_atomic": 0.029781987565300032,
"volume": 201.4640556425051,
"volume_molar": 20.220748352660635,
"formula_full": "Nd5 Mg1",
"formula_reduced": "Nd5Mg",
"formula_anonymous": "AB5",
"energy": -25.215612320000005,
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"updated_at": "2021-11-28T01:35:56.651000Z",
"spacegroup": 38
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{
"id": "mp-1207242",
"created_at": "2022-09-04T14:43:11.361745Z",
"structure_string": "Pr1 Pb2\n1.0\n-1.686570 1.686570 8.704525\n1.686570 -1.686570 8.704525\n1.686570 1.686570 -8.704525\nPr Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.345578 0.345578 0.000000 Pb\n0.654422 0.654422 0.000000 Pb\n",
"nsites": 3,
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