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{
"id": "mp-765227",
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"formula_full": "Li12 Sn10 P16 O56",
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{
"id": "mp-1097578",
"created_at": "2022-09-04T14:39:12.270356Z",
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"updated_at": "2021-11-28T01:34:44.509000Z",
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{
"id": "mp-780260",
"created_at": "2022-09-04T14:39:10.002208Z",
"structure_string": "Ti2 Ge2 O6\n1.0\n6.617458 -2.522509 0.000000\n6.617458 2.522509 0.000000\n5.655903 0.000000 4.261990\nTi Ge O\n2 2 6\ndirect\n0.837470 0.837470 0.837470 Ti\n0.162530 0.162530 0.162530 Ti\n0.606416 0.606416 0.606416 Ge\n0.393584 0.393584 0.393584 Ge\n0.556086 0.898310 0.212709 O\n0.212709 0.556086 0.898310 O\n0.898310 0.212709 0.556086 O\n0.101690 0.787291 0.443914 O\n0.787291 0.443914 0.101690 O\n0.443914 0.101690 0.787291 O\n",
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{
"id": "mp-1192291",
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"structure_string": "Gd4 B16 Ru4\n1.0\n3.578138 0.000000 0.000000\n0.000000 5.983704 0.000000\n0.000000 0.000000 11.571416\nGd B Ru\n4 16 4\ndirect\n0.000000 0.629718 0.350364 Gd\n0.000000 0.370282 0.649636 Gd\n0.000000 0.129718 0.149636 Gd\n0.000000 0.870282 0.850364 Gd\n0.500000 0.789080 0.185107 B\n0.500000 0.210920 0.814893 B\n0.500000 0.289080 0.314893 B\n0.500000 0.710920 0.685107 B\n0.500000 0.862961 0.030671 B\n0.500000 0.137039 0.969329 B\n0.500000 0.362961 0.469329 B\n0.500000 0.637039 0.530671 B\n0.500000 0.888888 0.453495 B\n0.500000 0.111112 0.546505 B\n0.500000 0.388888 0.046505 B\n0.500000 0.611112 0.953495 B\n0.500000 0.978122 0.308845 B\n0.500000 0.021878 0.691155 B\n0.500000 0.478122 0.191155 B\n0.500000 0.521878 0.808845 B\n0.000000 0.640311 0.092286 Ru\n0.000000 0.359689 0.907714 Ru\n0.000000 0.140311 0.407714 Ru\n0.000000 0.859689 0.592286 Ru\n",
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{
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"created_at": "2022-09-04T14:39:07.964645Z",
"structure_string": "Mn1 Au1 O2\n1.0\n6.221677 -1.581038 0.000000\n6.221677 1.581038 0.000000\n5.819907 0.000000 2.708805\nMn Au O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Au\n0.111864 0.111864 0.111864 O\n0.888136 0.888136 0.888136 O\n",
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{
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"structure_string": "Mn6 O4 F8\n1.0\n3.604803 4.555221 0.000000\n-3.604803 4.555221 0.000000\n0.000000 2.444375 6.711967\nMn O F\n6 4 8\ndirect\n0.667188 0.667188 0.836087 Mn\n0.349412 0.349412 0.670491 Mn\n0.650588 0.650588 0.329509 Mn\n0.332812 0.332812 0.163913 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.570659 0.570659 0.627259 O\n0.241058 0.241058 0.960731 O\n0.758942 0.758942 0.039269 O\n0.429341 0.429341 0.372741 O\n0.639824 0.021762 0.673071 F\n0.978238 0.360176 0.326929 F\n0.878843 0.878843 0.305243 F\n0.121157 0.121157 0.694757 F\n0.360176 0.978238 0.326929 F\n0.021762 0.639824 0.673071 F\n0.692573 0.307427 0.000000 F\n0.307427 0.692573 0.000000 F\n",
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{
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"structure_string": "Li2 Mn4 P6 O24\n1.0\n2.604296 3.947644 0.000000\n-2.604296 3.947644 0.000000\n0.000000 0.680959 19.289691\nLi Mn P O\n2 4 6 24\ndirect\n0.998529 0.998529 0.838187 Li\n0.001471 0.001471 0.161813 Li\n0.001159 0.001159 0.331285 Mn\n0.998841 0.998841 0.668715 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.343964 0.343964 0.412538 P\n0.656036 0.656036 0.587462 P\n0.346810 0.346810 0.745156 P\n0.653190 0.653190 0.254844 P\n0.649669 0.649669 0.922857 P\n0.350331 0.350331 0.077143 P\n0.767752 0.767752 0.318378 O\n0.289877 0.774840 0.927638 O\n0.775518 0.292839 0.261293 O\n0.257602 0.257602 0.815665 O\n0.782610 0.293740 0.588040 O\n0.240384 0.240384 0.481308 O\n0.762522 0.762522 0.651403 O\n0.237478 0.237478 0.348597 O\n0.759616 0.759616 0.518692 O\n0.225160 0.710123 0.072362 O\n0.259887 0.259887 0.148224 O\n0.293740 0.782610 0.588040 O\n0.765101 0.765101 0.985433 O\n0.234899 0.234899 0.014567 O\n0.707161 0.224482 0.738707 O\n0.232248 0.232248 0.681622 O\n0.706260 0.217390 0.411960 O\n0.742398 0.742398 0.184335 O\n0.740113 0.740113 0.851776 O\n0.224482 0.707161 0.738707 O\n0.217390 0.706260 0.411960 O\n0.710123 0.225160 0.072362 O\n0.292839 0.775518 0.261293 O\n0.774840 0.289877 0.927638 O\n",
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{
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"structure_string": "Ta4 Te2 O16\n1.0\n3.054905 9.973701 0.000000\n-3.054905 9.973701 0.000000\n0.000000 0.343056 5.249555\nTa Te O\n4 2 16\ndirect\n0.695545 0.038746 0.236577 Ta\n0.961254 0.304455 0.263423 Ta\n0.304455 0.961254 0.763423 Ta\n0.038746 0.695545 0.736577 Ta\n0.353229 0.646771 0.250000 Te\n0.646771 0.353229 0.750000 Te\n0.794306 0.089831 0.917764 O\n0.910169 0.205694 0.582236 O\n0.205694 0.910169 0.082236 O\n0.089831 0.794306 0.417764 O\n0.555149 0.340206 0.432336 O\n0.659794 0.444851 0.067664 O\n0.444851 0.659794 0.567664 O\n0.340206 0.555149 0.932336 O\n0.756412 0.915317 0.569488 O\n0.084683 0.243588 0.930512 O\n0.203610 0.427618 0.650386 O\n0.572382 0.796390 0.849614 O\n0.796390 0.572382 0.349614 O\n0.427618 0.203610 0.150386 O\n0.915317 0.756412 0.069488 O\n0.243588 0.084683 0.430512 O\n",
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{
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"structure_string": "Eu2 Co1 Si3\n1.0\n-2.003689 -3.470483 0.000000\n-4.006783 -0.000344 0.000000\n0.000000 0.000000 -8.774201\nEu Co Si\n2 1 3\ndirect\n0.999974 0.999987 0.010224 Eu\n0.999974 0.999987 0.489776 Eu\n0.666609 0.666718 0.250000 Co\n0.666546 0.666768 0.750000 Si\n0.333292 0.333310 0.250000 Si\n0.333405 0.333230 0.750000 Si\n",
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{
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"structure_string": "Mg2 Ag2 F6\n1.0\n4.877713 -2.807206 0.000000\n4.877713 2.807206 0.000000\n3.262119 0.000000 4.585964\nMg Ag F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.810939 0.250000 0.689061 F\n0.689061 0.810939 0.250000 F\n0.250000 0.689061 0.810939 F\n0.310939 0.189061 0.750000 F\n0.189061 0.750000 0.310939 F\n0.750000 0.310939 0.189061 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"Ag",
"F"
],
"chemical_system": "Ag-F-Mg",
"density": 5.002378420390957,
"density_atomic": 0.07962488836400133,
"volume": 125.58887309562661,
"volume_molar": 7.563138716716404,
"formula_full": "Mg2 Ag2 F6",
"formula_reduced": "MgAgF3",
"formula_anonymous": "ABC3",
"energy": -48.06576408,
"energy_per_atom": -4.806576408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.29376408,
"band_gap": 2.1901,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.622000Z",
"spacegroup": 167
},
{
"id": "mp-1186222",
"created_at": "2022-09-04T14:39:10.033909Z",
"structure_string": "Nb1 Ga1 Os2\n1.0\n0.000000 3.130584 3.130584\n3.130584 0.000000 3.130584\n3.130584 3.130584 0.000000\nNb Ga Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Os\n0.250000 0.250000 0.250000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Ga",
"Os"
],
"chemical_system": "Ga-Nb-Os",
"density": 14.69651384995223,
"density_atomic": 0.06518593688301333,
"volume": 61.362928743030025,
"volume_molar": 9.238404858409417,
"formula_full": "Nb1 Ga1 Os2",
"formula_reduced": "NbGaOs2",
"formula_anonymous": "ABC2",
"energy": -36.39940219,
"energy_per_atom": -9.0998505475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.39940219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.469000Z",
"spacegroup": 225
},
{
"id": "mp-1233801",
"created_at": "2022-09-04T14:39:11.399318Z",
"structure_string": "Ba4 Mg1 Rh4 O12\n1.0\n6.069000 -0.131843 -0.093832\n-3.148898 5.191585 0.092369\n-0.157329 0.087489 10.287669\nBa Mg Rh O\n4 1 4 12\ndirect\n0.667107 0.332402 0.731157 Ba\n0.270925 0.729162 0.289018 Ba\n0.976938 0.022853 0.492176 Ba\n0.025277 0.974452 0.924092 Ba\n0.552075 0.447144 0.150857 Mg\n0.339156 0.660030 0.883150 Rh\n0.644186 0.355873 0.400334 Rh\n0.783576 0.216193 0.093616 Rh\n0.326688 0.672845 0.615608 Rh\n0.170149 0.372310 0.747957 O\n0.797610 0.202681 0.278127 O\n0.322228 0.208591 0.287087 O\n0.626901 0.828544 0.748038 O\n0.184819 0.815185 0.741461 O\n0.790554 0.677653 0.287034 O\n0.503062 0.001707 0.503506 O\n0.505839 0.492436 0.971720 O\n0.480293 0.975672 0.998591 O\n0.500870 0.496629 0.529458 O\n0.997901 0.498361 0.503605 O\n0.023430 0.519276 0.998409 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Rh",
"O"
],
"chemical_system": "Ba-Mg-O-Rh",
"density": 6.113205325295502,
"density_atomic": 0.06567176229656675,
"volume": 319.77214050029926,
"volume_molar": 9.17006114866333,
"formula_full": "Ba4 Mg1 Rh4 O12",
"formula_reduced": "Ba4Mg(RhO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -139.63005965,
"energy_per_atom": -6.649050459523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.38605965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9909511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.351000Z",
"spacegroup": 8
}
]
}