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{
"id": "mp-1207938",
"created_at": "2022-09-04T14:44:53.968027Z",
"structure_string": "V2 Zn3 O11\n1.0\n3.017930 -5.227209 0.000000\n3.017930 5.227209 0.000000\n0.000000 0.000000 7.097002\nV Zn O\n2 3 11\ndirect\n0.000000 0.000000 0.251923 V\n0.000000 0.000000 0.748077 V\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.333333 0.666667 0.655269 O\n0.666667 0.333333 0.344731 O\n0.156576 0.843424 0.337426 O\n0.843424 0.156576 0.662574 O\n0.156576 0.313151 0.337426 O\n0.843424 0.686849 0.662574 O\n0.686849 0.843424 0.337426 O\n0.313151 0.156576 0.662574 O\n0.333333 0.666667 0.845662 O\n0.666667 0.333333 0.154338 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Cr2 Ag2 Sn2 Se4 S4\n1.0\n-3.800529 3.889300 5.415622\n3.800529 -3.889300 5.415622\n3.800529 3.889300 -5.415622\nCr Ag Sn Se S\n2 2 2 4 4\ndirect\n0.370488 0.629711 0.259223 Cr\n0.370488 0.111266 0.740777 Cr\n0.758239 0.258239 0.500000 Ag\n0.993866 0.993866 0.000000 Ag\n0.887136 0.629763 0.257373 Sn\n0.372390 0.629763 0.742627 Sn\n0.605429 0.363157 0.757728 Se\n0.605429 0.847701 0.242272 Se\n0.163364 0.378141 0.785224 Se\n0.592917 0.378141 0.214776 Se\n0.145621 0.883503 0.737881 S\n0.145621 0.407740 0.262119 S\n0.581033 0.869505 0.711527 S\n0.157978 0.869505 0.288473 S\n",
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{
"id": "mp-1247516",
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"structure_string": "Ba2 Pd1 N2\n1.0\n0.000000 -4.157276 0.000000\n-4.153956 0.000000 0.000000\n2.076978 2.078638 -6.681132\nBa Pd N\n2 1 2\ndirect\n0.854105 0.854105 0.208210 Ba\n0.145895 0.145895 0.791790 Ba\n0.500000 0.500000 0.500000 Pd\n0.354803 0.354803 0.209608 N\n0.645197 0.645197 0.790392 N\n",
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{
"id": "mp-1018799",
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"structure_string": "Mg1 Sc3 Ru2\n1.0\n3.265868 0.000000 0.000000\n0.000000 3.265868 0.000000\n0.000000 0.000000 10.753153\nMg Sc Ru\n1 3 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.713365 Sc\n0.000000 0.000000 0.286635 Sc\n0.500000 0.500000 0.847058 Ru\n0.500000 0.500000 0.152942 Ru\n",
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{
"id": "mp-1208440",
"created_at": "2022-09-04T14:44:53.488962Z",
"structure_string": "Ti4 As8 O36\n1.0\n0.000000 5.252220 0.000000\n8.391361 0.000000 -3.002810\n-8.282243 0.000000 -13.262275\nTi As O\n4 8 36\ndirect\n0.236279 0.759619 0.523388 Ti\n0.763721 0.240381 0.476612 Ti\n0.736279 0.740381 0.976612 Ti\n0.263721 0.259619 0.023388 Ti\n0.270427 0.146987 0.601338 As\n0.729573 0.853013 0.398662 As\n0.770427 0.353013 0.898662 As\n0.229573 0.646987 0.101338 As\n0.234803 0.889331 0.884322 As\n0.765197 0.110669 0.115678 As\n0.734803 0.610669 0.615678 As\n0.265197 0.389331 0.384322 As\n0.568568 0.249351 0.949710 O\n0.431432 0.750649 0.050290 O\n0.068568 0.250649 0.550290 O\n0.931432 0.749351 0.449710 O\n0.193439 0.913646 0.778208 O\n0.806561 0.086354 0.221792 O\n0.693439 0.586354 0.721792 O\n0.306561 0.413646 0.278208 O\n0.075425 0.357878 0.938665 O\n0.924575 0.642122 0.061335 O\n0.575425 0.142122 0.561335 O\n0.424575 0.857878 0.438665 O\n0.155684 0.963655 0.591313 O\n0.844316 0.036345 0.408687 O\n0.655684 0.536345 0.908687 O\n0.344316 0.463655 0.091313 O\n0.286028 0.234717 0.713125 O\n0.713972 0.765283 0.286875 O\n0.786028 0.265283 0.786875 O\n0.213972 0.734717 0.213125 O\n0.357550 0.480584 0.745721 O\n0.642450 0.519416 0.254279 O\n0.857550 0.019416 0.754279 O\n0.142450 0.980584 0.245721 O\n0.538893 0.752539 0.593890 O\n0.461107 0.247461 0.406110 O\n0.038893 0.747461 0.906110 O\n0.961107 0.252539 0.093890 O\n0.160065 0.062268 0.951659 O\n0.839935 0.937732 0.048341 O\n0.660065 0.437732 0.548341 O\n0.339935 0.562268 0.451659 O\n0.047050 0.659744 0.603855 O\n0.952950 0.340256 0.396145 O\n0.547050 0.840256 0.896145 O\n0.452950 0.159744 0.103855 O\n",
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{
"id": "mp-1207527",
"created_at": "2022-09-04T14:44:55.081847Z",
"structure_string": "Yb4 Si12 Pd20\n1.0\n0.000000 -4.010561 0.000000\n-19.780651 0.000000 0.000000\n0.000000 0.000000 -7.286370\nYb Si Pd\n4 12 20\ndirect\n0.750000 0.642512 0.120141 Yb\n0.250000 0.357488 0.879859 Yb\n0.250000 0.857488 0.620141 Yb\n0.750000 0.142512 0.379859 Yb\n0.750000 0.739651 0.623375 Si\n0.250000 0.260349 0.376625 Si\n0.250000 0.760349 0.123375 Si\n0.750000 0.239651 0.876625 Si\n0.750000 0.924334 0.347573 Si\n0.250000 0.075666 0.652427 Si\n0.250000 0.575666 0.847573 Si\n0.750000 0.424334 0.152427 Si\n0.750000 0.915438 0.908063 Si\n0.250000 0.084562 0.091937 Si\n0.250000 0.584562 0.408063 Si\n0.750000 0.415438 0.591937 Si\n0.750000 0.800147 0.323741 Pd\n0.250000 0.199853 0.676259 Pd\n0.250000 0.699853 0.823741 Pd\n0.750000 0.300147 0.176259 Pd\n0.750000 0.991807 0.626299 Pd\n0.250000 0.008193 0.373701 Pd\n0.250000 0.508193 0.126299 Pd\n0.750000 0.491807 0.873701 Pd\n0.750000 0.514233 0.378581 Pd\n0.250000 0.485767 0.621419 Pd\n0.250000 0.985767 0.878581 Pd\n0.750000 0.014233 0.121419 Pd\n0.750000 0.795944 0.926733 Pd\n0.250000 0.204056 0.073267 Pd\n0.250000 0.704056 0.426733 Pd\n0.750000 0.295944 0.573267 Pd\n0.750000 0.616668 0.650549 Pd\n0.250000 0.383331 0.349451 Pd\n0.250000 0.883332 0.150549 Pd\n0.750000 0.116668 0.849451 Pd\n",
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{
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{
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{
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"id": "mp-774624",
"created_at": "2022-09-04T14:44:56.187407Z",
"structure_string": "Li8 Cu8 B8 O24\n1.0\n5.168187 0.000000 0.000000\n0.000000 5.244989 0.000000\n0.000000 0.000000 16.818352\nLi Cu B O\n8 8 8 24\ndirect\n0.251039 0.506265 0.764217 Li\n0.248961 0.006265 0.764217 Li\n0.751039 0.506265 0.735783 Li\n0.748961 0.006265 0.735783 Li\n0.251039 0.993735 0.264217 Li\n0.248961 0.493735 0.264217 Li\n0.751039 0.993735 0.235783 Li\n0.748961 0.493735 0.235783 Li\n0.995267 0.311011 0.568608 Cu\n0.504733 0.811011 0.568608 Cu\n0.004733 0.811011 0.931392 Cu\n0.495267 0.311011 0.931392 Cu\n0.995267 0.188989 0.068608 Cu\n0.504733 0.688989 0.068608 Cu\n0.495267 0.188989 0.431392 Cu\n0.004733 0.688989 0.431392 Cu\n0.487161 0.296445 0.625459 B\n0.012839 0.796445 0.625459 B\n0.987161 0.296445 0.874541 B\n0.512839 0.796445 0.874541 B\n0.487161 0.203555 0.125459 B\n0.012839 0.703555 0.125459 B\n0.987161 0.203555 0.374541 B\n0.512839 0.703555 0.374541 B\n0.665707 0.486043 0.602039 O\n0.834293 0.986043 0.602039 O\n0.147580 0.662849 0.565006 O\n0.352420 0.162849 0.565006 O\n0.954226 0.251788 0.795456 O\n0.545774 0.751788 0.795456 O\n0.454226 0.251788 0.704544 O\n0.045774 0.751788 0.704544 O\n0.647580 0.662849 0.934994 O\n0.852420 0.162849 0.934994 O\n0.165707 0.486043 0.897961 O\n0.334293 0.986043 0.897961 O\n0.665707 0.013957 0.102039 O\n0.834293 0.513957 0.102039 O\n0.147580 0.837151 0.065006 O\n0.352420 0.337151 0.065006 O\n0.954226 0.248212 0.295456 O\n0.545774 0.748212 0.295456 O\n0.454226 0.248212 0.204544 O\n0.045774 0.748212 0.204544 O\n0.647580 0.837151 0.434994 O\n0.852420 0.337151 0.434994 O\n0.165707 0.013957 0.397961 O\n0.334293 0.513957 0.397961 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-Li-O",
"density": 3.767546375433229,
"density_atomic": 0.10528705994697805,
"volume": 455.8964798159671,
"volume_molar": 5.719734944667193,
"formula_full": "Li8 Cu8 B8 O24",
"formula_reduced": "LiCuBO3",
"formula_anonymous": "ABCD3",
"energy": -318.19418849,
"energy_per_atom": -6.629045593541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.70618849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3006021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.275000Z",
"spacegroup": 61
}
]
}