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{
"id": "mp-735129",
"created_at": "2022-09-04T14:42:09.333546Z",
"structure_string": "Yb8 P24 O136\n1.0\n10.135589 0.000000 0.000000\n0.000000 15.548147 0.000000\n0.000000 0.000000 19.808838\nYb P O\n8 24 136\ndirect\n0.092598 0.880683 0.509429 Yb\n0.592598 0.619317 0.490571 Yb\n0.907402 0.380683 0.990571 Yb\n0.407402 0.119317 0.009429 Yb\n0.154769 0.559494 0.211942 Yb\n0.654769 0.940506 0.788058 Yb\n0.845231 0.059494 0.288058 Yb\n0.345231 0.440506 0.711942 Yb\n0.859667 0.850135 0.640428 P\n0.359667 0.649865 0.359572 P\n0.140333 0.350135 0.859572 P\n0.640333 0.149865 0.140428 P\n0.876994 0.707313 0.549417 P\n0.376994 0.792687 0.450583 P\n0.123006 0.207313 0.950583 P\n0.623006 0.292687 0.049417 P\n0.806839 0.540568 0.612060 P\n0.306839 0.959432 0.387940 P\n0.193161 0.040568 0.887940 P\n0.693161 0.459432 0.112060 P\n0.566176 0.616917 0.665811 P\n0.066176 0.883083 0.334189 P\n0.433824 0.116917 0.834189 P\n0.933824 0.383083 0.165811 P\n0.624528 0.719830 0.791420 P\n0.124528 0.780170 0.208580 P\n0.375472 0.219830 0.708580 P\n0.875472 0.280170 0.291420 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O\n0.865348 0.046506 0.435365 O\n0.169544 0.596009 0.674998 O\n0.669544 0.903991 0.325002 O\n0.830456 0.096009 0.825002 O\n0.330456 0.403991 0.174998 O\n0.203159 0.649649 0.632720 O\n0.703159 0.850351 0.367280 O\n0.796841 0.149649 0.867280 O\n0.296841 0.350351 0.132720 O\n0.577581 0.008167 0.536095 O\n0.077581 0.491833 0.463905 O\n0.422419 0.508167 0.963905 O\n0.922419 0.991833 0.036095 O\n0.901512 0.524942 0.818721 O\n0.401512 0.975058 0.181279 O\n0.098488 0.024942 0.681279 O\n0.598488 0.475058 0.318721 O\n0.445853 0.884140 0.607622 O\n0.945853 0.615860 0.392378 O\n0.554147 0.384140 0.892378 O\n0.054147 0.115860 0.107622 O\n0.966232 0.931776 0.002876 O\n0.466232 0.568224 0.997124 O\n0.033768 0.431776 0.497124 O\n0.533768 0.068224 0.502876 O\n0.975285 0.578141 0.850467 O\n0.475285 0.921859 0.149533 O\n0.024715 0.078141 0.649533 O\n0.524715 0.421859 0.350467 O\n0.674734 0.685701 0.947586 O\n0.174734 0.814299 0.052414 O\n0.325266 0.185701 0.552414 O\n0.825266 0.314299 0.447586 O\n0.712205 0.759056 0.955513 O\n0.212205 0.740944 0.044487 O\n0.287795 0.259056 0.544487 O\n0.787795 0.240944 0.455513 O\n0.275305 0.817713 0.758799 O\n0.775305 0.682287 0.241201 O\n0.724695 0.317713 0.741201 O\n0.224695 0.182287 0.258799 O\n",
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"elements": [
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"P",
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],
"chemical_system": "O-P-Yb",
"density": 2.289260649877245,
"density_atomic": 0.05381739249202587,
"volume": 3121.667405660588,
"volume_molar": 11.189952692138144,
"formula_full": "Yb8 P24 O136",
"formula_reduced": "YbP3O17",
"formula_anonymous": "AB3C17",
"energy": -1029.96498847,
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"updated_at": "2021-11-28T01:35:38.365000Z",
"spacegroup": 19
},
{
"id": "mp-861988",
"created_at": "2022-09-04T14:42:09.346741Z",
"structure_string": "Pr1 Ag1 Hg2\n1.0\n0.000000 3.648289 3.648289\n3.648289 0.000000 3.648289\n3.648289 3.648289 0.000000\nPr Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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],
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"density": 11.113100902207393,
"density_atomic": 0.041187202445399106,
"volume": 97.11754531769193,
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"formula_full": "Pr1 Ag1 Hg2",
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"updated_at": "2021-11-28T01:35:38.345000Z",
"spacegroup": 225
},
{
"id": "mp-1216501",
"created_at": "2022-09-04T14:42:09.349657Z",
"structure_string": "V12 Ga14\n1.0\n0.000000 6.435112 6.481672\n4.569722 0.000000 6.481672\n4.569722 6.435112 0.000000\nV Ga\n12 14\ndirect\n0.652461 0.998752 0.347539 V\n0.001248 0.347539 0.998752 V\n0.337058 0.662942 0.994363 V\n0.005637 0.994363 0.662942 V\n0.349964 0.650036 0.650036 V\n0.357293 0.003368 0.995387 V\n0.004613 0.356048 0.642707 V\n0.643952 0.995387 0.003368 V\n0.996632 0.642707 0.356048 V\n0.642563 0.357437 0.357437 V\n0.212429 0.001614 0.787571 V\n0.998386 0.787571 0.001614 V\n0.345605 0.274675 0.654395 Ga\n0.342771 0.000355 0.377974 Ga\n0.622026 0.721099 0.657229 Ga\n0.725325 0.654395 0.274675 Ga\n0.278901 0.377974 0.000355 Ga\n0.999645 0.657229 0.721099 Ga\n0.656490 0.343510 0.715878 Ga\n0.652153 0.627008 0.000834 Ga\n0.372992 0.347847 0.279995 Ga\n0.284122 0.715878 0.343510 Ga\n0.720005 0.000834 0.627008 Ga\n0.999166 0.279995 0.347847 Ga\n0.796794 0.203206 0.998232 Ga\n0.001768 0.998232 0.203206 Ga\n",
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},
{
"id": "mp-1026492",
"created_at": "2022-09-04T14:42:09.351262Z",
"structure_string": "Mg14 Cr1 Ga1\n1.0\n6.262026 -0.000000 0.000000\n-3.131013 5.423073 0.000000\n-0.000000 0.000000 10.286961\nMg Cr Ga\n14 1 1\ndirect\n0.167045 0.833522 0.125000 Mg\n0.166139 0.833069 0.625000 Mg\n0.666478 0.332955 0.125000 Mg\n0.666931 0.333861 0.625000 Mg\n0.666478 0.833522 0.125000 Mg\n0.666931 0.833069 0.625000 Mg\n0.331343 0.168657 0.374421 Mg\n0.331343 0.168657 0.875579 Mg\n0.331343 0.662687 0.374421 Mg\n0.331343 0.662687 0.875579 Mg\n0.837313 0.168657 0.374421 Mg\n0.837313 0.168657 0.875579 Mg\n0.833333 0.666667 0.374645 Mg\n0.833333 0.666667 0.875355 Mg\n0.166667 0.333333 0.125000 Cr\n0.166667 0.333333 0.625000 Ga\n",
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"chemical_system": "Cr-Ga-Mg",
"density": 2.1960054632717636,
"density_atomic": 0.045800748161795954,
"volume": 349.3392715655718,
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"formula_full": "Mg14 Cr1 Ga1",
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{
"id": "mp-1195240",
"created_at": "2022-09-04T14:42:09.355462Z",
"structure_string": "Ba4 V8 H8 Se8 O44\n1.0\n5.138647 0.000000 0.000000\n0.000000 11.083863 0.000000\n0.000000 0.435863 18.265665\nBa V H Se O\n4 8 8 8 44\ndirect\n0.714131 0.673120 0.544536 Ba\n0.214131 0.326880 0.955464 Ba\n0.285869 0.326880 0.455464 Ba\n0.785869 0.673120 0.044536 Ba\n0.767123 0.956014 0.686676 V\n0.267123 0.043986 0.813324 V\n0.232877 0.043986 0.313324 V\n0.732877 0.956014 0.186676 V\n0.235572 0.452336 0.691676 V\n0.735572 0.547664 0.808324 V\n0.764428 0.547664 0.308324 V\n0.264428 0.452336 0.191676 V\n0.553181 0.934140 0.443779 H\n0.053181 0.065860 0.056221 H\n0.446819 0.065860 0.556221 H\n0.946819 0.934140 0.943779 H\n0.847244 0.904139 0.429062 H\n0.347244 0.095861 0.070938 H\n0.152756 0.095861 0.570938 H\n0.652756 0.904139 0.929062 H\n0.256341 0.768514 0.692347 Se\n0.756341 0.231486 0.807653 Se\n0.743659 0.231486 0.307653 Se\n0.243659 0.768514 0.192347 Se\n0.745175 0.342550 0.608760 Se\n0.245175 0.657450 0.891240 Se\n0.254825 0.657450 0.391240 Se\n0.754825 0.342550 0.108760 Se\n0.798499 0.308093 0.520538 O\n0.298499 0.691907 0.979462 O\n0.201501 0.691907 0.479462 O\n0.701501 0.308093 0.020538 O\n0.173068 0.308960 0.711418 O\n0.673068 0.691040 0.788582 O\n0.826932 0.691040 0.288582 O\n0.326932 0.308960 0.211418 O\n0.308399 0.642162 0.644003 O\n0.808399 0.357838 0.855997 O\n0.691601 0.357838 0.355997 O\n0.191601 0.642162 0.144003 O\n0.454053 0.424380 0.596662 O\n0.954053 0.575620 0.903338 O\n0.545947 0.575620 0.403338 O\n0.045947 0.424380 0.096662 O\n0.554528 0.468387 0.739625 O\n0.054528 0.531613 0.760375 O\n0.445472 0.531613 0.260375 O\n0.945472 0.468387 0.239625 O\n0.830118 0.058648 0.623405 O\n0.330118 0.941352 0.876595 O\n0.169882 0.941352 0.376595 O\n0.669882 0.058648 0.123405 O\n0.957161 0.468806 0.617104 O\n0.457161 0.531194 0.882896 O\n0.042839 0.531194 0.382896 O\n0.542839 0.468806 0.117104 O\n0.482558 0.861017 0.644225 O\n0.982558 0.138983 0.855775 O\n0.517442 0.138983 0.355775 O\n0.017442 0.861017 0.144225 O\n0.964235 0.816566 0.649591 O\n0.464235 0.183434 0.850409 O\n0.035765 0.183434 0.350409 O\n0.535765 0.816566 0.149591 O\n0.006759 0.971405 0.756690 O\n0.506759 0.028595 0.743310 O\n0.993241 0.028595 0.243310 O\n0.493241 0.971405 0.256690 O\n0.697819 0.882937 0.460302 O\n0.197819 0.117063 0.039698 O\n0.302181 0.117063 0.539698 O\n0.802181 0.882937 0.960302 O\n",
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"formula_full": "Ba4 V8 H8 Se8 O44",
"formula_reduced": "BaV2H2Se2O11",
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},
{
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"created_at": "2022-09-04T14:42:09.390388Z",
"structure_string": "Y2 Mg12 Mo2\n1.0\n5.070925 0.000000 0.000000\n0.000000 6.055203 0.000000\n0.000000 0.000000 11.631133\nY Mg Mo\n2 12 2\ndirect\n0.500000 0.000000 0.176347 Y\n0.500000 0.500000 0.676347 Y\n0.500000 0.250628 0.424990 Mg\n0.500000 0.749372 0.424990 Mg\n0.000000 0.737645 0.081219 Mg\n0.000000 0.262355 0.081219 Mg\n0.000000 0.000000 0.337191 Mg\n0.000000 0.500000 0.309071 Mg\n0.500000 0.750628 0.924990 Mg\n0.500000 0.249372 0.924990 Mg\n0.000000 0.237645 0.581219 Mg\n0.000000 0.762355 0.581219 Mg\n0.000000 0.500000 0.837191 Mg\n0.000000 0.000000 0.809071 Mg\n0.500000 0.500000 0.164968 Mo\n0.500000 0.000000 0.664968 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo-Y",
"density": 3.0749896275878195,
"density_atomic": 0.04480041800276195,
"volume": 357.1395248815223,
"volume_molar": 13.442153061225309,
"formula_full": "Y2 Mg12 Mo2",
"formula_reduced": "YMg6Mo",
"formula_anonymous": "ABC6",
"energy": -50.33037513,
"energy_per_atom": -3.145648445625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.33037513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4440568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.733000Z",
"spacegroup": 38
},
{
"id": "mp-29252",
"created_at": "2022-09-04T14:42:07.239189Z",
"structure_string": "Sn8 Cl4 F12\n1.0\n7.992597 0.000000 0.000000\n0.000000 7.992597 0.000000\n0.000000 0.000000 7.992597\nSn Cl F\n8 4 12\ndirect\n0.103378 0.896622 0.396622 Sn\n0.396622 0.103378 0.896622 Sn\n0.896622 0.396622 0.103378 Sn\n0.603378 0.603378 0.603378 Sn\n0.567256 0.067256 0.432744 Sn\n0.067256 0.432744 0.567256 Sn\n0.432744 0.567256 0.067256 Sn\n0.932744 0.932744 0.932744 Sn\n0.263740 0.263740 0.263740 Cl\n0.736260 0.763740 0.236260 Cl\n0.763740 0.236260 0.736260 Cl\n0.236260 0.736260 0.763740 Cl\n0.370504 0.880943 0.371908 F\n0.870504 0.619057 0.628092 F\n0.629496 0.380943 0.128092 F\n0.129496 0.119057 0.871908 F\n0.380943 0.128092 0.629496 F\n0.880943 0.371908 0.370504 F\n0.619057 0.628092 0.870504 F\n0.871908 0.129496 0.119057 F\n0.628092 0.870504 0.619057 F\n0.128092 0.629496 0.380943 F\n0.371908 0.370504 0.880943 F\n0.119057 0.871908 0.129496 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sn",
"Cl",
"F"
],
"chemical_system": "Cl-F-Sn",
"density": 4.291269649568999,
"density_atomic": 0.047005372071024294,
"volume": 510.5799389000989,
"volume_molar": 12.81160108870248,
"formula_full": "Sn8 Cl4 F12",
"formula_reduced": "Sn2ClF3",
"formula_anonymous": "AB2C3",
"energy": -117.13977695,
"energy_per_atom": -4.8808240395833336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.13977695,
"band_gap": 3.5567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.810000Z",
"spacegroup": 198
}
]
}