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{
"id": "mp-647374",
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"structure_string": "Sb4 Pb4 O14\n1.0\n0.000000 5.370154 5.370154\n5.370154 0.000000 5.370154\n5.370154 5.370154 0.000000\nSb Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.125000 0.625000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.125000 0.125000 0.125000 Pb\n0.973458 0.526542 0.973458 O\n0.276542 0.723458 0.723458 O\n0.526542 0.973458 0.973458 O\n0.526542 0.973458 0.526542 O\n0.526542 0.526542 0.973458 O\n0.276542 0.723458 0.276542 O\n0.500000 0.500000 0.500000 O\n0.973458 0.526542 0.526542 O\n0.276542 0.276542 0.723458 O\n0.723458 0.276542 0.276542 O\n0.750000 0.750000 0.750000 O\n0.723458 0.723458 0.276542 O\n0.723458 0.276542 0.723458 O\n0.973458 0.973458 0.526542 O\n",
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{
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"structure_string": "U8 Mn1 Se17\n1.0\n4.380984 6.951523 0.000000\n-4.380984 6.951523 0.000000\n0.000000 2.218512 10.656583\nU Mn Se\n8 1 17\ndirect\n0.818114 0.303683 0.299091 U\n0.303683 0.818114 0.299091 U\n0.181886 0.696317 0.700909 U\n0.696317 0.181886 0.700909 U\n0.201879 0.201879 0.541642 U\n0.798121 0.798121 0.458358 U\n0.679462 0.679462 0.986682 U\n0.320538 0.320538 0.013318 U\n0.000000 0.000000 0.000000 Mn\n0.819382 0.434523 0.535730 Se\n0.434523 0.819382 0.535730 Se\n0.180618 0.565477 0.464270 Se\n0.565477 0.180618 0.464270 Se\n0.945291 0.324943 0.029013 Se\n0.324943 0.945291 0.029013 Se\n0.054709 0.675057 0.970987 Se\n0.675057 0.054709 0.970987 Se\n0.213645 0.213645 0.276530 Se\n0.786355 0.786355 0.723470 Se\n0.056934 0.056934 0.771986 Se\n0.943066 0.943066 0.228014 Se\n0.299901 0.299901 0.754599 Se\n0.700099 0.700099 0.245401 Se\n0.520754 0.520754 0.830116 Se\n0.479246 0.479246 0.169884 Se\n0.000000 0.000000 0.500000 Se\n",
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"volume": 649.0820492151962,
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"formula_full": "U8 Mn1 Se17",
"formula_reduced": "U8MnSe17",
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"energy": -194.51349551,
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"spacegroup": 12
},
{
"id": "mp-864966",
"created_at": "2022-09-04T14:40:22.039759Z",
"structure_string": "Mn1 Si1 Ru2\n1.0\n0.000000 2.960252 2.960252\n2.960252 0.000000 2.960252\n2.960252 2.960252 0.000000\nMn Si Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"volume": 51.88192066706305,
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"formula_full": "Mn1 Si1 Ru2",
"formula_reduced": "MnSiRu2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-571302",
"created_at": "2022-09-04T14:40:22.046744Z",
"structure_string": "Pr3 Al4 Si6\n1.0\n2.099040 -3.635645 0.000000\n2.099040 3.635645 0.000000\n0.000000 0.000000 18.047422\nPr Al Si\n3 4 6\ndirect\n0.000000 0.000000 0.388348 Pr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.611652 Pr\n0.333333 0.666667 0.246161 Al\n0.666667 0.333333 0.140895 Al\n0.333333 0.666667 0.859105 Al\n0.666667 0.333333 0.753839 Al\n0.333333 0.666667 0.104476 Si\n0.666667 0.333333 0.502611 Si\n0.333333 0.666667 0.497389 Si\n0.333333 0.666667 0.718604 Si\n0.666667 0.333333 0.895524 Si\n0.666667 0.333333 0.281396 Si\n",
"nsites": 13,
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"elements": [
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"volume": 275.4529032226482,
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"formula_full": "Pr3 Al4 Si6",
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"spacegroup": 164
},
{
"id": "mp-1186400",
"created_at": "2022-09-04T14:40:22.049160Z",
"structure_string": "Pa1 Co1 O3\n1.0\n3.782153 0.000000 0.000000\n0.000000 3.782153 0.000000\n0.000000 0.000000 3.782153\nPa Co O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"density": 10.373049902297106,
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"volume": 54.1024933511181,
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"formula_full": "Pa1 Co1 O3",
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"updated_at": "2021-11-28T01:35:04.461000Z",
"spacegroup": 221
},
{
"id": "mp-1076020",
"created_at": "2022-09-04T14:40:22.223932Z",
"structure_string": "Sr1 Ca3 Mn4 O12\n1.0\n7.637567 0.000000 0.000000\n0.000000 7.637567 0.000000\n0.000000 0.000000 3.820774\nSr Ca Mn O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.751931 0.248069 0.000000 Mn\n0.248069 0.248069 0.000000 Mn\n0.751931 0.751931 0.000000 Mn\n0.248069 0.751931 0.000000 Mn\n0.754835 0.245165 0.500000 O\n0.245165 0.245165 0.500000 O\n0.754835 0.754835 0.500000 O\n0.245165 0.754835 0.500000 O\n0.758655 0.500000 0.000000 O\n0.241345 0.500000 0.000000 O\n0.751155 0.000000 0.000000 O\n0.248845 0.000000 0.000000 O\n0.000000 0.248845 0.000000 O\n0.500000 0.241345 0.000000 O\n0.000000 0.751155 0.000000 O\n0.500000 0.758655 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.6163462492583704,
"density_atomic": 0.08973638697577951,
"volume": 222.8750306762199,
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"formula_full": "Sr1 Ca3 Mn4 O12",
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"spacegroup": 123
},
{
"id": "mp-16491",
"created_at": "2022-09-04T14:40:22.235418Z",
"structure_string": "Sr1 Al9 Co2\n1.0\n3.954047 -6.848610 0.000000\n3.954047 6.848610 0.000000\n0.000000 0.000000 3.912920\nSr Al Co\n1 9 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.214179 0.428359 0.500000 Al\n0.785821 0.214179 0.500000 Al\n0.428359 0.214179 0.500000 Al\n0.571641 0.785821 0.500000 Al\n0.214179 0.785821 0.500000 Al\n0.785821 0.571641 0.500000 Al\n0.333333 0.666667 0.000000 Co\n0.666667 0.333333 0.000000 Co\n",
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],
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"density_atomic": 0.056624713631644535,
"volume": 211.9216015477355,
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"formula_full": "Sr1 Al9 Co2",
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"energy": -54.44998457,
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{
"id": "mp-976598",
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"structure_string": "Li1 Hf2 Ir1\n1.0\n0.000000 3.272295 3.272295\n3.272295 0.000000 3.272295\n3.272295 3.272295 0.000000\nLi Hf Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1213627",
"created_at": "2022-09-04T14:40:22.060560Z",
"structure_string": "Ho8 B16 Ru16\n1.0\n8.267923 0.000000 0.000000\n0.000000 8.267923 0.000000\n-4.133962 -4.133962 10.846587\nHo B Ru\n8 16 16\ndirect\n0.125000 0.375000 0.250000 Ho\n0.125000 0.875000 0.250000 Ho\n0.125000 0.875000 0.750000 Ho\n0.625000 0.375000 0.250000 Ho\n0.625000 0.875000 0.750000 Ho\n0.625000 0.875000 0.250000 Ho\n0.625000 0.375000 0.750000 Ho\n0.125000 0.375000 0.750000 Ho\n0.356729 0.365517 0.581934 B\n0.225205 0.216418 0.581934 B\n0.466418 0.106729 0.081934 B\n0.393271 0.033582 0.918066 B\n0.893271 0.384483 0.918066 B\n0.615517 0.975205 0.081934 B\n0.524795 0.884483 0.918066 B\n0.024795 0.533582 0.918066 B\n0.283582 0.274795 0.418066 B\n0.783582 0.643271 0.418066 B\n0.134483 0.143271 0.418066 B\n0.634483 0.774795 0.418066 B\n0.856729 0.716418 0.581934 B\n0.725205 0.865517 0.581934 B\n0.115517 0.606729 0.081934 B\n0.966418 0.475205 0.081934 B\n0.541589 0.269302 0.490626 Ru\n0.949037 0.221323 0.490626 Ru\n0.471323 0.291589 0.990626 Ru\n0.208411 0.028677 0.009374 Ru\n0.708411 0.480698 0.009374 Ru\n0.519302 0.699037 0.990626 Ru\n0.800963 0.980698 0.009374 Ru\n0.300963 0.528677 0.009374 Ru\n0.278677 0.550963 0.509374 Ru\n0.778677 0.458411 0.509374 Ru\n0.230698 0.958411 0.509374 Ru\n0.730698 0.050963 0.509374 Ru\n0.041589 0.721323 0.490626 Ru\n0.449037 0.769302 0.490626 Ru\n0.019302 0.791589 0.990626 Ru\n0.971323 0.199037 0.990626 Ru\n",
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{
"id": "mp-1247330",
"created_at": "2022-09-04T14:40:22.067582Z",
"structure_string": "Ca6 Mo6 N10\n1.0\n5.826096 -0.326287 0.003158\n-1.043887 7.202468 0.049643\n-1.854602 -2.743492 7.657434\nCa Mo N\n6 6 10\ndirect\n0.821438 0.453395 0.616741 Ca\n0.178562 0.546605 0.383259 Ca\n0.667892 0.837888 0.878758 Ca\n0.332108 0.162112 0.121242 Ca\n0.676747 0.645234 0.198469 Ca\n0.323253 0.354766 0.801531 Ca\n0.885103 0.318359 0.971782 Mo\n0.114897 0.681641 0.028218 Mo\n0.756797 0.991783 0.571752 Mo\n0.243203 0.008217 0.428248 Mo\n0.157282 0.886902 0.721476 Mo\n0.842718 0.113098 0.278524 Mo\n0.989922 0.086195 0.831447 N\n0.010078 0.913805 0.168553 N\n0.945663 0.780162 0.478012 N\n0.054337 0.219838 0.521988 N\n0.746574 0.526744 0.895324 N\n0.253426 0.473256 0.104676 N\n0.446557 0.871154 0.596715 N\n0.553443 0.128846 0.403285 N\n0.229684 0.684316 0.823864 N\n0.770316 0.315684 0.176136 N\n",
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{
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"structure_string": "Mn6 O7 F5\n1.0\n5.535940 0.000000 0.000000\n1.761520 5.295320 0.000000\n2.267657 1.450879 6.852726\nMn O F\n6 7 5\ndirect\n0.686079 0.693494 0.837950 Mn\n0.338639 0.337575 0.674115 Mn\n0.679439 0.610822 0.311688 Mn\n0.329180 0.333078 0.164389 Mn\n0.990669 0.983224 0.502717 Mn\n0.975985 0.044662 0.998975 Mn\n0.025226 0.643658 0.672173 O\n0.226141 0.250065 0.958414 O\n0.771185 0.797035 0.025940 O\n0.430414 0.412967 0.381236 O\n0.973283 0.321642 0.328414 O\n0.645061 0.030532 0.673170 O\n0.683069 0.344691 0.002969 O\n0.365653 0.922729 0.339016 F\n0.892416 0.849968 0.305767 F\n0.573256 0.577287 0.642117 F\n0.112658 0.105629 0.690686 F\n0.301645 0.740944 0.990261 F\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.2756317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0002589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.059000Z",
"spacegroup": 1
},
{
"id": "mp-1226060",
"created_at": "2022-09-04T14:40:22.065705Z",
"structure_string": "Co4 Sb1 O8\n1.0\n2.993065 5.101282 0.000000\n-2.993065 5.101282 0.000000\n0.000000 3.257386 4.837744\nCo Sb O\n4 1 8\ndirect\n0.381980 0.381980 0.888775 Co\n0.618020 0.618020 0.111225 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Sb\n0.255955 0.255955 0.293892 O\n0.241627 0.241627 0.754236 O\n0.262464 0.782968 0.740647 O\n0.782968 0.262464 0.740647 O\n0.744045 0.744045 0.706108 O\n0.758373 0.758373 0.245764 O\n0.737536 0.217032 0.259353 O\n0.217032 0.737536 0.259353 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb",
"density": 5.457066173190034,
"density_atomic": 0.0879984440311463,
"volume": 147.7298848079491,
"volume_molar": 6.843462775169654,
"formula_full": "Co4 Sb1 O8",
"formula_reduced": "Co4SbO8",
"formula_anonymous": "AB4C8",
"energy": -89.72340736,
"energy_per_atom": -6.901800566153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.67540736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0705125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.670000Z",
"spacegroup": 12
}
]
}