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{
"id": "mp-556680",
"created_at": "2022-09-04T14:48:31.361332Z",
"structure_string": "Cd8 S8 O24\n1.0\n12.823710 0.000000 0.000000\n0.000000 5.653769 0.000000\n0.000000 1.553060 8.614411\nCd S O\n8 8 24\ndirect\n0.419654 0.320503 0.884877 Cd\n0.254062 0.867002 0.653559 Cd\n0.919654 0.679497 0.615123 Cd\n0.745938 0.132998 0.346441 Cd\n0.754062 0.132998 0.846441 Cd\n0.580346 0.679497 0.115123 Cd\n0.080346 0.320503 0.384877 Cd\n0.245938 0.867002 0.153559 Cd\n0.325674 0.461486 0.483952 S\n0.174326 0.461486 0.983952 S\n0.825674 0.538514 0.016048 S\n0.674326 0.538514 0.516048 S\n0.978940 0.903200 0.247247 S\n0.521060 0.903200 0.747247 S\n0.021060 0.096800 0.752753 S\n0.478940 0.096800 0.252753 S\n0.091669 0.004592 0.245573 O\n0.240892 0.688118 0.919425 O\n0.576712 0.082236 0.837912 O\n0.759108 0.311882 0.080575 O\n0.259108 0.688118 0.419425 O\n0.656740 0.491873 0.348314 O\n0.978175 0.663608 0.365858 O\n0.745655 0.750631 0.004002 O\n0.343260 0.508127 0.651686 O\n0.908331 0.995408 0.754427 O\n0.021825 0.336392 0.634142 O\n0.754345 0.750631 0.504002 O\n0.408331 0.004592 0.745573 O\n0.156740 0.508127 0.151686 O\n0.843260 0.491873 0.848314 O\n0.245655 0.249369 0.495998 O\n0.740892 0.311882 0.580575 O\n0.076712 0.917764 0.662088 O\n0.923288 0.082236 0.337912 O\n0.591669 0.995408 0.254427 O\n0.521825 0.663608 0.865858 O\n0.254345 0.249369 0.995998 O\n0.478175 0.336392 0.134142 O\n0.423288 0.917764 0.162088 O\n",
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"elements": [
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"volume": 624.5645595014557,
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"formula_full": "Cd8 S8 O24",
"formula_reduced": "CdSO3",
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"spacegroup": 14
},
{
"id": "mp-1110849",
"created_at": "2022-09-04T14:48:31.366787Z",
"structure_string": "K2 Pr1 Ag1 F6\n1.0\n0.000000 4.724764 4.724764\n4.724764 0.000000 4.724764\n4.724764 4.724764 0.000000\nK Pr Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.742011 0.257989 0.257989 F\n0.257989 0.257989 0.742011 F\n0.257989 0.742011 0.742011 F\n0.257989 0.742011 0.257989 F\n0.742011 0.257989 0.742011 F\n0.742011 0.742011 0.257989 F\n",
"nsites": 10,
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"elements": [
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"Pr",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Pr",
"density": 3.471208989577904,
"density_atomic": 0.047405599450502496,
"volume": 210.94554474395537,
"volume_molar": 12.703437631429773,
"formula_full": "K2 Pr1 Ag1 F6",
"formula_reduced": "K2PrAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.13621493,
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"updated_at": "2021-11-28T01:39:58.217000Z",
"spacegroup": 225
},
{
"id": "mp-1255447",
"created_at": "2022-09-04T14:48:31.375550Z",
"structure_string": "Zn2 Fe2 Si4 O12\n1.0\n5.251647 0.149203 1.243435\n1.513532 6.635511 0.455802\n0.202607 -0.202579 6.816849\nZn Fe Si O\n2 2 4 12\ndirect\n0.749866 0.235192 0.764859 Zn\n0.249925 0.764816 0.235232 Zn\n0.249978 0.104043 0.895731 Fe\n0.749943 0.895850 0.104136 Fe\n0.220931 0.221283 0.387328 Si\n0.279130 0.612612 0.778818 Si\n0.720985 0.387333 0.221230 Si\n0.779166 0.778749 0.612574 Si\n0.458883 0.334356 0.378038 O\n0.041410 0.622123 0.665515 O\n0.541333 0.665511 0.622118 O\n0.958844 0.378087 0.334322 O\n0.123071 0.147553 0.619207 O\n0.376651 0.380740 0.852759 O\n0.876742 0.852608 0.380705 O\n0.623202 0.619217 0.147422 O\n0.839087 0.208735 0.041708 O\n0.660826 0.958300 0.791185 O\n0.339112 0.041641 0.208821 O\n0.160913 0.791254 0.958294 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-O-Si-Zn",
"density": 3.873031673253552,
"density_atomic": 0.08530401026522236,
"volume": 234.45556589681001,
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"formula_full": "Zn2 Fe2 Si4 O12",
"formula_reduced": "ZnFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -152.83744013,
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"updated_at": "2021-11-28T01:39:54.237000Z",
"spacegroup": 15
},
{
"id": "mp-1223439",
"created_at": "2022-09-04T14:48:31.379842Z",
"structure_string": "K2 P2 O6\n1.0\n3.048998 8.131887 0.000000\n-3.048998 8.131887 0.000000\n0.000000 1.006457 4.069396\nK P O\n2 2 6\ndirect\n0.871468 0.871468 0.312700 K\n0.128532 0.128532 0.687300 K\n0.372317 0.372317 0.713731 P\n0.627683 0.627683 0.286269 P\n0.620927 0.193094 0.795503 O\n0.806906 0.379073 0.204497 O\n0.379073 0.806906 0.204497 O\n0.193094 0.620927 0.795503 O\n0.303526 0.303526 0.531971 O\n0.696474 0.696474 0.468029 O\n",
"nsites": 10,
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"elements": [
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"P",
"O"
],
"chemical_system": "K-O-P",
"density": 1.943171785535104,
"density_atomic": 0.04955546730893554,
"volume": 201.794081320203,
"volume_molar": 12.15232362245149,
"formula_full": "K2 P2 O6",
"formula_reduced": "KPO3",
"formula_anonymous": "ABC3",
"energy": -67.17871758999999,
"energy_per_atom": -6.717871758999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:58.512000Z",
"spacegroup": 12
},
{
"id": "mp-1517639",
"created_at": "2022-09-04T14:48:31.385635Z",
"structure_string": "K1 Eu1 Sb1 W1 O6\n1.0\n0.000000 -4.213053 -4.213053\n4.213053 0.000000 -4.213053\n4.213053 -4.213053 0.000000\nK Eu Sb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.731898 0.268102 0.268102 O\n0.268102 0.731898 0.731898 O\n0.731898 0.268102 0.731898 O\n0.268102 0.731898 0.268102 O\n0.731898 0.731898 0.268102 O\n0.268102 0.268102 0.731898 O\n",
"nsites": 10,
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"elements": [
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"W",
"O"
],
"chemical_system": "Eu-K-O-Sb-W",
"density": 6.580107642018153,
"density_atomic": 0.06686198051235732,
"volume": 149.56182756434825,
"volume_molar": 9.00682377915353,
"formula_full": "K1 Eu1 Sb1 W1 O6",
"formula_reduced": "KEuSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.56095891,
"energy_per_atom": -8.056095891,
"energy_above_hull": null,
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"band_gap": 0.6482999999999999,
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"updated_at": "2021-11-28T01:39:56.229000Z",
"spacegroup": 216
},
{
"id": "mp-1222039",
"created_at": "2022-09-04T14:48:31.385944Z",
"structure_string": "Mn12 Zn4 C1 N3\n1.0\n3.861173 0.000000 0.000000\n0.000000 3.861173 0.000000\n0.000000 0.000000 15.193347\nMn Zn C N\n12 4 1 3\ndirect\n0.000000 0.000000 0.126660 Mn\n0.000000 0.000000 0.375542 Mn\n0.000000 0.000000 0.624458 Mn\n0.000000 0.000000 0.873340 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.251463 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.748537 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.251463 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.748537 Mn\n0.500000 0.500000 0.124594 Zn\n0.500000 0.500000 0.375289 Zn\n0.500000 0.500000 0.624711 Zn\n0.500000 0.500000 0.875406 Zn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.251868 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.748132 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Zn",
"C",
"N"
],
"chemical_system": "C-Mn-N-Zn",
"density": 7.147062617164688,
"density_atomic": 0.08829538764755322,
"volume": 226.51239813152603,
"volume_molar": 6.820447727166054,
"formula_full": "Mn12 Zn4 C1 N3",
"formula_reduced": "Mn12Zn4CN3",
"formula_anonymous": "AB3C4D12",
"energy": -153.28154024,
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"spacegroup": 123
},
{
"id": "mp-1209970",
"created_at": "2022-09-04T14:48:31.405205Z",
"structure_string": "Nd8 Ir2\n1.0\n-5.628043 -5.628043 0.000000\n-5.628043 0.000000 -5.628043\n0.000000 -5.628043 -5.628043\nNd Ir\n8 2\ndirect\n0.611827 0.611827 0.611827 Nd\n0.164519 0.611827 0.611827 Nd\n0.611827 0.164519 0.611827 Nd\n0.585481 0.138173 0.138173 Nd\n0.138173 0.138173 0.138173 Nd\n0.611827 0.611827 0.164519 Nd\n0.138173 0.585481 0.138173 Nd\n0.138173 0.138173 0.585481 Nd\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
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"elements": [
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],
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"volume": 356.53503835750917,
"volume_molar": 21.471041868609195,
"formula_full": "Nd8 Ir2",
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"spacegroup": 227
},
{
"id": "mp-1215157",
"created_at": "2022-09-04T14:48:31.412724Z",
"structure_string": "Al54 V2\n1.0\n0.000000 10.017814 10.017814\n10.017814 0.000000 10.017814\n10.017814 10.017814 0.000000\nAl V\n54 2\ndirect\n0.125000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.314537 0.314537 0.778137 Al\n0.314537 0.314537 0.592789 Al\n0.778137 0.592789 0.314537 Al\n0.778137 0.314537 0.314537 Al\n0.935463 0.935463 0.657211 Al\n0.935463 0.935463 0.471863 Al\n0.592789 0.778137 0.314537 Al\n0.592789 0.314537 0.314537 Al\n0.314537 0.778137 0.592789 Al\n0.471863 0.657211 0.935463 Al\n0.314537 0.592789 0.778137 Al\n0.657211 0.471863 0.935463 Al\n0.314537 0.778137 0.314537 Al\n0.471863 0.935463 0.657211 Al\n0.471863 0.935463 0.935463 Al\n0.592789 0.314537 0.778137 Al\n0.935463 0.471863 0.935463 Al\n0.935463 0.471863 0.657211 Al\n0.778137 0.314537 0.592789 Al\n0.935463 0.657211 0.935463 Al\n0.935463 0.657211 0.471863 Al\n0.314537 0.592789 0.314537 Al\n0.657211 0.935463 0.471863 Al\n0.657211 0.935463 0.935463 Al\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.755381 0.522125 0.522125 Al\n0.522125 0.755381 0.200369 Al\n0.522125 0.200369 0.755381 Al\n0.522125 0.755381 0.522125 Al\n0.494619 0.727875 0.049631 Al\n0.494619 0.727875 0.727875 Al\n0.200369 0.522125 0.522125 Al\n0.200369 0.522125 0.755381 Al\n0.727875 0.494619 0.727875 Al\n0.727875 0.494619 0.049631 Al\n0.755381 0.522125 0.200369 Al\n0.727875 0.049631 0.727875 Al\n0.727875 0.049631 0.494619 Al\n0.522125 0.200369 0.522125 Al\n0.049631 0.727875 0.494619 Al\n0.049631 0.727875 0.727875 Al\n0.522125 0.522125 0.755381 Al\n0.200369 0.755381 0.522125 Al\n0.522125 0.522125 0.200369 Al\n0.755381 0.200369 0.522125 Al\n0.049631 0.494619 0.727875 Al\n0.727875 0.727875 0.494619 Al\n0.494619 0.049631 0.727875 Al\n0.727875 0.727875 0.049631 Al\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 V\n",
"nsites": 56,
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"elements": [
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"volume": 2010.7074516218993,
"volume_molar": 21.622791608657085,
"formula_full": "Al54 V2",
"formula_reduced": "Al27V",
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"energy": -161.90137726,
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"spacegroup": 227
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{
"id": "mp-850198",
"created_at": "2022-09-04T14:48:31.414606Z",
"structure_string": "Li8 Co4 O2 F14\n1.0\n4.187705 -0.023808 4.254114\n4.201551 -0.037482 -4.268153\n-0.061298 8.387058 0.013873\nLi Co O F\n8 4 2 14\ndirect\n0.994589 0.998695 0.003441 Li\n0.494566 0.498649 0.503350 Li\n0.515144 0.995012 0.244878 Li\n0.015211 0.494986 0.744908 Li\n0.747894 0.997477 0.627248 Li\n0.247993 0.497396 0.127272 Li\n0.999800 0.256031 0.372093 Li\n0.499710 0.756104 0.872163 Li\n0.506059 0.255987 0.893700 Co\n0.731616 0.481554 0.118996 Co\n0.006098 0.755998 0.393456 Co\n0.231627 0.981515 0.618951 Co\n0.004654 0.763481 0.615947 O\n0.504448 0.263333 0.115868 O\n0.245083 0.008146 0.373305 F\n0.744840 0.507817 0.873516 F\n0.261545 0.001367 0.868762 F\n0.761351 0.501188 0.368623 F\n0.482653 0.227771 0.644765 F\n0.982771 0.727869 0.144760 F\n0.492011 0.772753 0.627397 F\n0.991998 0.272720 0.127197 F\n0.732479 0.013044 0.867595 F\n0.232360 0.513095 0.367569 F\n0.776669 0.997752 0.379328 F\n0.276648 0.497864 0.879314 F\n0.010100 0.231201 0.612881 F\n0.510085 0.731195 0.112716 F\n",
"nsites": 28,
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"elements": [
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"volume": 299.80075893027634,
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"formula_full": "Li8 Co4 O2 F14",
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"spacegroup": 8
},
{
"id": "mp-1218247",
"created_at": "2022-09-04T14:48:31.419663Z",
"structure_string": "Sr1 Mn2 Bi1 O6\n1.0\n0.000094 3.926401 3.975597\n3.923082 -0.000001 -3.975503\n-0.000097 3.926401 -3.975597\nSr Mn Bi O\n1 2 1 6\ndirect\n0.026647 0.000000 0.973353 Sr\n0.784635 0.500004 0.715365 Mn\n0.284636 0.500004 0.215364 Mn\n0.482242 0.000002 0.517758 Bi\n0.541470 0.999993 0.934346 O\n0.065654 0.999994 0.458530 O\n0.541446 0.475823 0.458554 O\n0.065623 0.524175 0.934377 O\n0.541037 0.500003 0.958961 O\n0.041039 0.500003 0.458962 O\n",
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"elements": [
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"formula_full": "Sr1 Mn2 Bi1 O6",
"formula_reduced": "SrMn2BiO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:40:01.904000Z",
"spacegroup": 107
},
{
"id": "mp-1187455",
"created_at": "2022-09-04T14:48:31.419691Z",
"structure_string": "Th1 In1 Cu2\n1.0\n0.000000 3.416520 3.416520\n3.416520 0.000000 3.416520\n3.416520 3.416520 0.000000\nTh In Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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"nelements": 3,
"elements": [
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"In",
"Cu"
],
"chemical_system": "Cu-In-Th",
"density": 9.867291300516204,
"density_atomic": 0.05015082636031221,
"volume": 79.7594035891196,
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"formula_full": "Th1 In1 Cu2",
"formula_reduced": "ThInCu2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:40:01.072000Z",
"spacegroup": 225
},
{
"id": "mp-1095988",
"created_at": "2022-09-04T14:48:31.422714Z",
"structure_string": "Sr2 Ag1 Hg1\n1.0\n-6.638186 6.764533 9.372280\n6.638186 -6.764533 9.372280\n6.638186 6.764533 -9.372280\nSr Ag Hg\n2 1 1\ndirect\n0.765198 0.000000 0.765198 Sr\n0.234802 0.000000 0.234802 Sr\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Hg\n",
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"elements": [
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"Hg"
],
"chemical_system": "Ag-Hg-Sr",
"density": 0.47712380556366263,
"density_atomic": 0.0023761152868000753,
"volume": 1683.4200016392374,
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"formula_full": "Sr2 Ag1 Hg1",
"formula_reduced": "Sr2AgHg",
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"updated_at": "2021-11-28T01:39:53.825000Z",
"spacegroup": 71
}
]
}