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{
"id": "mp-1210776",
"created_at": "2022-09-04T14:39:16.584057Z",
"structure_string": "Nd20 Ti20 O68\n1.0\n5.494989 0.000000 0.000000\n0.000000 7.783784 0.000000\n0.000000 3.921672 31.704670\nNd Ti O\n20 20 68\ndirect\n0.495299 0.790685 0.416755 Nd\n0.504701 0.209315 0.583245 Nd\n0.995299 0.209315 0.083245 Nd\n0.004701 0.790685 0.916755 Nd\n0.496712 0.700080 0.597352 Nd\n0.503288 0.299920 0.402648 Nd\n0.996712 0.299920 0.902648 Nd\n0.003288 0.700080 0.097352 Nd\n0.492056 0.745720 0.007451 Nd\n0.507944 0.254280 0.992549 Nd\n0.992056 0.254280 0.492549 Nd\n0.007944 0.745720 0.507451 Nd\n0.466835 0.642664 0.202899 Nd\n0.533165 0.357336 0.797101 Nd\n0.966835 0.357336 0.297101 Nd\n0.033165 0.642664 0.702899 Nd\n0.897699 0.858373 0.279181 Nd\n0.102301 0.141627 0.720819 Nd\n0.397699 0.141627 0.220819 Nd\n0.602301 0.858373 0.779181 Nd\n0.488767 0.952527 0.092986 Ti\n0.511233 0.047473 0.907014 Ti\n0.988767 0.047473 0.407014 Ti\n0.011233 0.952527 0.592986 Ti\n0.990431 0.545348 0.406110 Ti\n0.009569 0.454652 0.593890 Ti\n0.490431 0.454652 0.093890 Ti\n0.509569 0.545348 0.906110 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.957871 0.405215 0.178434 Ti\n0.042129 0.594785 0.821566 Ti\n0.457871 0.594785 0.321566 Ti\n0.542129 0.405215 0.678434 Ti\n0.966508 0.920292 0.176191 Ti\n0.033492 0.079708 0.823809 Ti\n0.466508 0.079708 0.323809 Ti\n0.533492 0.920292 0.676191 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.210940 0.976612 0.465092 O\n0.789060 0.023388 0.534908 O\n0.710940 0.023388 0.034908 O\n0.289060 0.976612 0.965092 O\n0.900152 0.662861 0.171602 O\n0.099848 0.337139 0.828398 O\n0.400152 0.337139 0.328398 O\n0.599848 0.662861 0.671602 O\n0.294522 0.869816 0.137859 O\n0.705478 0.130184 0.862141 O\n0.794522 0.130184 0.362141 O\n0.205478 0.869816 0.637859 O\n0.922405 0.751839 0.996375 O\n0.077595 0.248161 0.003625 O\n0.422405 0.248161 0.503625 O\n0.577595 0.751839 0.496375 O\n0.668930 0.595918 0.273755 O\n0.331070 0.404082 0.726245 O\n0.168930 0.404082 0.226245 O\n0.831070 0.595918 0.773755 O\n0.800549 0.506121 0.360964 O\n0.199451 0.493879 0.639036 O\n0.300549 0.493879 0.139036 O\n0.699451 0.506121 0.860964 O\n0.934843 0.794612 0.409717 O\n0.065157 0.205388 0.590283 O\n0.434843 0.205388 0.090283 O\n0.565157 0.794612 0.909717 O\n0.697638 0.918149 0.211381 O\n0.302362 0.081851 0.788619 O\n0.197638 0.081851 0.288619 O\n0.802362 0.918149 0.711381 O\n0.185462 0.869072 0.220872 O\n0.814538 0.130928 0.779128 O\n0.685462 0.130928 0.279128 O\n0.314538 0.869072 0.720872 O\n0.560033 0.834224 0.330647 O\n0.439967 0.165776 0.669353 O\n0.060033 0.165776 0.169353 O\n0.939967 0.834224 0.830647 O\n0.813788 0.419185 0.118776 O\n0.186212 0.580815 0.881224 O\n0.313788 0.580815 0.381224 O\n0.686212 0.419185 0.618776 O\n0.810244 0.962732 0.119235 O\n0.189756 0.037268 0.880765 O\n0.310244 0.037268 0.380765 O\n0.689756 0.962732 0.619235 O\n0.712488 0.488027 0.448098 O\n0.287512 0.511973 0.551902 O\n0.212488 0.511973 0.051902 O\n0.787512 0.488027 0.948098 O\n0.711317 0.442254 0.034709 O\n0.288683 0.557746 0.965291 O\n0.211317 0.557746 0.465291 O\n0.788683 0.442254 0.534709 O\n0.212718 0.936046 0.051474 O\n0.787282 0.063954 0.948526 O\n0.712718 0.063954 0.448526 O\n0.287282 0.936046 0.551474 O\n0.674552 0.368006 0.204623 O\n0.325448 0.631994 0.795377 O\n0.174552 0.631994 0.295377 O\n0.825448 0.368006 0.704623 O\n0.579368 0.709812 0.080495 O\n0.420632 0.290188 0.919505 O\n0.079368 0.290188 0.419505 O\n0.920632 0.709812 0.580495 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 6.037087058620953,
"density_atomic": 0.07964213891719318,
"volume": 1356.06604077135,
"volume_molar": 7.561500534612008,
"formula_full": "Nd20 Ti20 O68",
"formula_reduced": "Nd5Ti5O17",
"formula_anonymous": "A5B5C17",
"energy": -989.89754713,
"energy_per_atom": -9.165718028981482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -943.18154713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4447384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.047000Z",
"spacegroup": 14
},
{
"id": "mp-1247914",
"created_at": "2022-09-04T14:39:16.594126Z",
"structure_string": "Al12 O18\n1.0\n3.089485 0.000000 0.000000\n0.000000 7.375550 0.015676\n0.000000 0.040858 15.215919\nAl O\n12 18\ndirect\n0.000000 0.003758 0.993334 Al\n0.000000 0.998198 0.502962 Al\n0.500000 0.236604 0.091457 Al\n0.500000 0.149438 0.639080 Al\n0.500000 0.174408 0.330137 Al\n0.500000 0.205180 0.824715 Al\n0.500000 0.813277 0.178726 Al\n0.500000 0.766697 0.673408 Al\n0.500000 0.823868 0.864009 Al\n0.500000 0.791399 0.370012 Al\n0.000000 0.488283 0.241778 Al\n0.000000 0.485696 0.751152 Al\n0.000000 0.241587 0.037069 O\n0.000000 0.697568 0.163140 O\n0.000000 0.187752 0.586283 O\n0.500000 0.955906 0.275202 O\n0.500000 0.985645 0.753519 O\n0.500000 0.079205 0.437936 O\n0.500000 0.057409 0.920928 O\n0.500000 0.369759 0.183548 O\n0.500000 0.975352 0.082791 O\n0.500000 0.338794 0.714695 O\n0.500000 0.603828 0.296415 O\n0.500000 0.636612 0.789744 O\n0.500000 0.917502 0.581187 O\n0.000000 0.288567 0.318486 O\n0.000000 0.792260 0.428779 O\n0.000000 0.319018 0.843775 O\n0.000000 0.649466 0.658381 O\n0.000000 0.793665 0.924251 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.9299445629785867,
"density_atomic": 0.08652568439654319,
"volume": 346.7178585090572,
"volume_molar": 6.95994582649102,
"formula_full": "Al12 O18",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -234.02040429,
"energy_per_atom": -7.800680142999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.65440429,
"band_gap": 3.9999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.846000Z",
"spacegroup": 6
},
{
"id": "mp-23334",
"created_at": "2022-09-04T14:39:16.597746Z",
"structure_string": "Bi8 Te4 O20\n1.0\n2.803900 -8.399779 0.000000\n2.803900 8.399779 0.000000\n0.000000 0.000000 11.718463\nBi Te O\n8 4 20\ndirect\n0.746493 0.246493 0.616998 Bi\n0.246493 0.746493 0.383002 Bi\n0.260797 0.760797 0.870189 Bi\n0.760797 0.260797 0.129811 Bi\n0.945477 0.114772 0.392498 Bi\n0.114772 0.945477 0.607502 Bi\n0.445477 0.614772 0.607502 Bi\n0.614772 0.445477 0.392498 Bi\n0.440346 0.607928 0.132541 Te\n0.607928 0.440346 0.867459 Te\n0.940346 0.107928 0.867459 Te\n0.107928 0.940346 0.132541 Te\n0.554856 0.872985 0.213061 O\n0.872985 0.554856 0.786939 O\n0.054856 0.372985 0.786939 O\n0.372985 0.054856 0.213061 O\n0.142675 0.463804 0.485258 O\n0.463804 0.142675 0.514742 O\n0.642675 0.963804 0.514742 O\n0.963804 0.642675 0.485258 O\n0.394254 0.894254 0.703728 O\n0.894254 0.394254 0.296272 O\n0.133399 0.435157 0.066998 O\n0.435157 0.133399 0.933002 O\n0.894896 0.810275 0.257548 O\n0.810275 0.894896 0.742452 O\n0.394896 0.310275 0.742452 O\n0.310275 0.394896 0.257548 O\n0.738987 0.738987 0.500000 O\n0.238987 0.238987 0.500000 O\n0.935157 0.633399 0.066998 O\n0.633399 0.935157 0.933002 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Bi",
"Te",
"O"
],
"chemical_system": "Bi-O-Te",
"density": 7.527408813058578,
"density_atomic": 0.0579720888409912,
"volume": 551.9897702456648,
"volume_molar": 10.38800029531079,
"formula_full": "Bi8 Te4 O20",
"formula_reduced": "Bi2TeO5",
"formula_anonymous": "AB2C5",
"energy": -195.28436955,
"energy_per_atom": -6.1026365484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -181.54436955,
"band_gap": 2.4275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.349000Z",
"spacegroup": 39
},
{
"id": "mp-778265",
"created_at": "2022-09-04T14:39:16.602763Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.243389 0.000000 0.000000\n-2.602254 5.667478 0.000000\n-0.203770 -2.807134 8.603290\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.512446 0.327646 0.883434 Li\n0.013857 0.329175 0.381972 Li\n0.986045 0.671778 0.617477 Li\n0.485340 0.670359 0.118500 Li\n0.550068 0.765802 0.802717 Mn\n0.949681 0.234325 0.696901 Mn\n0.050901 0.769821 0.302728 Mn\n0.457195 0.234995 0.198492 Fe\n0.039238 0.739592 0.965555 B\n0.463044 0.263641 0.533480 B\n0.537536 0.736548 0.464268 B\n0.959806 0.259480 0.035663 B\n0.761513 0.702522 0.975126 O\n0.123585 0.676030 0.821513 O\n0.769275 0.174479 0.898227 O\n0.375605 0.322905 0.677123 O\n0.739146 0.297087 0.524648 O\n0.270739 0.177958 0.396078 O\n0.732153 0.825712 0.600910 O\n0.260844 0.702389 0.473809 O\n0.623526 0.674707 0.320871 O\n0.234498 0.829453 0.101832 O\n0.867039 0.318234 0.178222 O\n0.236923 0.295362 0.030457 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.141396291324015,
"density_atomic": 0.09387387767398751,
"volume": 255.66217775033286,
"volume_molar": 6.415140089252685,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.76714041,
"energy_per_atom": -7.8652975170833335,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -173.26314041,
"band_gap": 2.97,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.9994573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.012000Z",
"spacegroup": 1
},
{
"id": "mp-1195438",
"created_at": "2022-09-04T14:39:16.608061Z",
"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 B\n0.756011 0.506011 0.512022 B\n0.506011 0.993989 0.250000 B\n0.743989 0.756011 0.250000 B\n0.761201 0.380601 0.630601 Pd\n0.738799 0.869399 0.119399 Pd\n0.750000 0.119399 0.380601 Pd\n0.750000 0.630601 0.869399 Pd\n0.630601 0.761201 0.380601 Pd\n0.119399 0.738799 0.869399 Pd\n0.380601 0.750000 0.119399 Pd\n0.869399 0.750000 0.630601 Pd\n0.380601 0.630601 0.761201 Pd\n0.869399 0.119399 0.738799 Pd\n0.119399 0.380601 0.750000 Pd\n0.630601 0.869399 0.750000 Pd\n0.238799 0.619399 0.369399 Pd\n0.261201 0.130601 0.880601 Pd\n0.250000 0.880601 0.619399 Pd\n0.250000 0.369399 0.130601 Pd\n0.369399 0.238799 0.619399 Pd\n0.880601 0.261201 0.130601 Pd\n0.619399 0.250000 0.880601 Pd\n0.130601 0.250000 0.369399 Pd\n0.619399 0.369399 0.238799 Pd\n0.130601 0.880601 0.261201 Pd\n0.880601 0.619399 0.250000 Pd\n0.369399 0.130601 0.250000 Pd\n0.930221 0.576505 0.852173 Pd\n0.569779 0.921951 0.146283 Pd\n0.775668 0.923495 0.353717 Pd\n0.724332 0.578049 0.647827 Pd\n0.852173 0.930221 0.576505 Pd\n0.146283 0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 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