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{
"id": "mp-21723",
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"structure_string": "Si12 Pb12 O36\n1.0\n7.153112 0.000000 0.000000\n0.000000 11.403876 0.000000\n0.000000 6.546210 11.526018\nSi Pb O\n12 12 36\ndirect\n0.817515 0.750806 0.463530 Si\n0.817515 0.249194 0.036470 Si\n0.182485 0.249194 0.536470 Si\n0.182485 0.750806 0.963530 Si\n0.593531 0.137038 0.893028 Si\n0.593531 0.862962 0.606972 Si\n0.406469 0.862962 0.106972 Si\n0.406469 0.137038 0.393028 Si\n0.872659 0.464995 0.654018 Si\n0.872659 0.535005 0.845982 Si\n0.127341 0.535005 0.345982 Si\n0.127341 0.464995 0.154018 Si\n0.694979 0.199069 0.602445 Pb\n0.694979 0.800931 0.897555 Pb\n0.305021 0.800931 0.397555 Pb\n0.305021 0.199069 0.102445 Pb\n0.615762 0.566624 0.345301 Pb\n0.615762 0.433376 0.154699 Pb\n0.384238 0.433376 0.654699 Pb\n0.384238 0.566624 0.845301 Pb\n0.940147 0.868607 0.178056 Pb\n0.940147 0.131393 0.321944 Pb\n0.059853 0.131393 0.821944 Pb\n0.059853 0.868607 0.678056 Pb\n0.953362 0.858229 0.358781 O\n0.953362 0.141771 0.141219 O\n0.046638 0.141771 0.641219 O\n0.046638 0.858229 0.858781 O\n0.629235 0.717263 0.413437 O\n0.629235 0.282737 0.086563 O\n0.370765 0.282737 0.586563 O\n0.370765 0.717263 0.913437 O\n0.574760 0.755873 0.167039 O\n0.574760 0.244127 0.332961 O\n0.425240 0.244127 0.832961 O\n0.425240 0.755873 0.667039 O\n0.713933 0.098930 0.806747 O\n0.713933 0.901070 0.693253 O\n0.941898 0.613426 0.545320 O\n0.286067 0.901070 0.193253 O\n0.052065 0.365670 0.709307 O\n0.052065 0.634330 0.790693 O\n0.947935 0.634330 0.290693 O\n0.947935 0.365670 0.209307 O\n0.709748 0.401380 0.608746 O\n0.709748 0.598620 0.891254 O\n0.290252 0.598620 0.391254 O\n0.290252 0.401380 0.108746 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.226159 0.500000 0.250000 O\n0.773841 0.500000 0.750000 O\n0.239357 0.182379 0.454549 O\n0.239357 0.817621 0.045451 O\n0.760643 0.817621 0.545451 O\n0.760643 0.182379 0.954549 O\n0.058102 0.613426 0.045320 O\n0.058102 0.386574 0.454680 O\n0.941898 0.386574 0.954680 O\n0.286067 0.098930 0.306747 O\n",
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{
"id": "mp-1215117",
"created_at": "2022-09-04T14:44:10.293461Z",
"structure_string": "Ce12 Sn24 Pd16\n1.0\n4.654512 0.000000 0.000000\n0.000000 15.691097 0.000000\n0.000000 0.000000 16.850502\nCe Sn Pd\n12 24 16\ndirect\n0.250000 0.617639 0.642827 Ce\n0.750000 0.382361 0.357173 Ce\n0.750000 0.117639 0.857173 Ce\n0.250000 0.882361 0.142827 Ce\n0.250000 0.752199 0.384370 Ce\n0.750000 0.247801 0.615630 Ce\n0.750000 0.252199 0.115630 Ce\n0.250000 0.747801 0.884370 Ce\n0.250000 0.017437 0.350761 Ce\n0.750000 0.982563 0.649239 Ce\n0.750000 0.517437 0.149239 Ce\n0.250000 0.482563 0.850761 Ce\n0.250000 0.580219 0.025696 Sn\n0.750000 0.419781 0.974304 Sn\n0.750000 0.080219 0.474304 Sn\n0.250000 0.919781 0.525696 Sn\n0.250000 0.541166 0.449183 Sn\n0.750000 0.458834 0.550817 Sn\n0.750000 0.041166 0.050817 Sn\n0.250000 0.958834 0.949183 Sn\n0.250000 0.231451 0.444501 Sn\n0.750000 0.768549 0.555499 Sn\n0.750000 0.731451 0.055499 Sn\n0.250000 0.268549 0.944501 Sn\n0.250000 0.379706 0.206321 Sn\n0.750000 0.620294 0.793679 Sn\n0.750000 0.879706 0.293679 Sn\n0.250000 0.120294 0.706321 Sn\n0.250000 0.106418 0.171593 Sn\n0.750000 0.893582 0.828407 Sn\n0.750000 0.606418 0.328407 Sn\n0.250000 0.393582 0.671593 Sn\n0.250000 0.663577 0.189017 Sn\n0.750000 0.336423 0.810983 Sn\n0.750000 0.163577 0.310983 Sn\n0.250000 0.836423 0.689017 Sn\n0.250000 0.525299 0.290576 Pd\n0.750000 0.474701 0.709424 Pd\n0.750000 0.025299 0.209424 Pd\n0.250000 0.974701 0.790576 Pd\n0.250000 0.119607 0.010230 Pd\n0.750000 0.880393 0.989770 Pd\n0.750000 0.619607 0.489770 Pd\n0.250000 0.380393 0.510230 Pd\n0.250000 0.233759 0.283325 Pd\n0.750000 0.766241 0.716675 Pd\n0.750000 0.733759 0.216675 Pd\n0.250000 0.266241 0.783325 Pd\n0.250000 0.400730 0.047724 Pd\n0.750000 0.599270 0.952276 Pd\n0.750000 0.900730 0.452276 Pd\n0.250000 0.099270 0.547724 Pd\n",
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"formula_full": "Ce12 Sn24 Pd16",
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{
"id": "mp-1173090",
"created_at": "2022-09-04T14:44:16.632996Z",
"structure_string": "U4 Be2 C5\n1.0\n2.511703 -6.175696 0.000000\n2.511703 6.175696 0.000000\n0.000000 0.000000 4.999566\nU Be C\n4 2 5\ndirect\n0.838610 0.161390 0.500000 U\n0.351854 0.648146 0.000000 U\n0.648146 0.351854 0.000000 U\n0.161390 0.838610 0.500000 U\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.646521 0.353479 0.500000 C\n0.152538 0.847462 0.000000 C\n0.353479 0.646521 0.500000 C\n0.847462 0.152538 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "U4 Be2 C5",
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{
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{
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"structure_string": "Bi4 O4 F4\n1.0\n3.982879 0.000000 0.000000\n0.000000 5.936979 0.000000\n0.000000 0.000000 8.208151\nBi O F\n4 4 4\ndirect\n0.250000 0.295332 0.113118 Bi\n0.750000 0.795332 0.386882 Bi\n0.250000 0.204668 0.613118 Bi\n0.750000 0.704668 0.886882 Bi\n0.750000 0.490234 0.114653 O\n0.250000 0.990234 0.385347 O\n0.750000 0.009766 0.614653 O\n0.250000 0.509766 0.885347 O\n0.750000 0.981144 0.126656 F\n0.250000 0.481144 0.373344 F\n0.750000 0.518856 0.626656 F\n0.250000 0.018856 0.873344 F\n",
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{
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{
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{
"id": "mp-1100332",
"created_at": "2022-09-04T14:44:16.637867Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 5.647319 5.647319\n5.647319 0.000000 5.647319\n5.647319 5.647319 0.000000\nCa Sn S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\n0.125000 0.125000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n0.374924 0.875227 0.374924 S\n0.875227 0.374924 0.374924 S\n0.374924 0.374924 0.374924 S\n0.374924 0.374924 0.875227 S\n0.875076 0.374773 0.875076 S\n0.374773 0.875076 0.875076 S\n0.875076 0.875076 0.875076 S\n0.875076 0.875076 0.374773 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.016040711456127,
"density_atomic": 0.03886611029386007,
"volume": 360.2109882915572,
"volume_molar": 15.49458053421764,
"formula_full": "Ca4 Sn2 S8",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -71.3657729,
"energy_per_atom": -5.0975552071428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.3417729,
"band_gap": 9.999999999976694e-05,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.988000Z",
"spacegroup": 227
},
{
"id": "mp-1216696",
"created_at": "2022-09-04T14:44:09.229070Z",
"structure_string": "U1 Ga2 Cu3\n1.0\n2.619964 -4.537911 0.000000\n2.619964 4.537911 0.000000\n0.000000 0.000000 4.023449\nU Ga Cu\n1 2 3\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-U",
"density": 9.860614073853203,
"density_atomic": 0.06271500426205998,
"volume": 95.67088562935417,
"volume_molar": 9.602392331563868,
"formula_full": "U1 Ga2 Cu3",
"formula_reduced": "UGa2Cu3",
"formula_anonymous": "AB2C3",
"energy": -29.14213827,
"energy_per_atom": -4.857023045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.14213827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.050012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.437000Z",
"spacegroup": 191
}
]
}