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{
"id": "mp-1105605",
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{
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{
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"created_at": "2022-09-04T14:39:13.590660Z",
"structure_string": "Lu10 Ge6 C2\n1.0\n4.157186 -7.200457 0.000000\n4.157186 7.200457 0.000000\n0.000000 0.000000 6.300197\nLu Ge C\n10 6 2\ndirect\n0.666667 0.333333 0.500000 Lu\n0.333333 0.666667 0.500000 Lu\n0.333333 0.666667 0.000000 Lu\n0.666667 0.333333 0.000000 Lu\n0.779004 0.779004 0.250000 Lu\n0.220996 0.000000 0.250000 Lu\n0.000000 0.220996 0.250000 Lu\n0.220996 0.220996 0.750000 Lu\n0.779004 0.000000 0.750000 Lu\n0.000000 0.779004 0.750000 Lu\n0.406793 0.406793 0.250000 Ge\n0.593207 0.000000 0.250000 Ge\n0.000000 0.593207 0.250000 Ge\n0.593207 0.593207 0.750000 Ge\n0.406793 0.000000 0.750000 Ge\n0.000000 0.406793 0.750000 Ge\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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"density": 9.7275984029753,
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{
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"created_at": "2022-09-04T14:46:27.439428Z",
"structure_string": "Lu10 Ir6\n1.0\n0.000000 0.000000 -6.082548\n-4.082082 -7.070373 0.000000\n-4.083727 7.071322 0.000000\nLu Ir\n10 6\ndirect\n0.500000 0.333328 0.666685 Lu\n0.500000 0.666643 0.333315 Lu\n0.000000 0.666672 0.333315 Lu\n0.000000 0.333357 0.666685 Lu\n0.750014 0.258258 0.000000 Lu\n0.749998 0.741688 0.741673 Lu\n0.749998 0.000014 0.258327 Lu\n0.250014 0.741742 0.000000 Lu\n0.249998 0.258312 0.258327 Lu\n0.249998 0.999986 0.741673 Lu\n0.750005 0.609165 0.000000 Ir\n0.749992 0.390966 0.390887 Ir\n0.749992 0.000079 0.609113 Ir\n0.250005 0.390835 0.000000 Ir\n0.249993 0.609034 0.609113 Ir\n0.249993 0.999921 0.390887 Ir\n",
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"formula_full": "Lu10 Ir6",
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{
"id": "mp-1105598",
"created_at": "2022-09-04T14:39:21.391593Z",
"structure_string": "Y12 Co4\n1.0\n6.314404 0.000000 0.000000\n0.000000 7.015783 0.000000\n0.000000 0.000000 9.482838\nY Co\n12 4\ndirect\n0.325169 0.675555 0.067365 Y\n0.174831 0.175555 0.432635 Y\n0.674831 0.324445 0.567365 Y\n0.825169 0.824445 0.932635 Y\n0.674831 0.324445 0.932635 Y\n0.825169 0.824445 0.567365 Y\n0.325169 0.675555 0.432635 Y\n0.174831 0.175555 0.067365 Y\n0.862759 0.543666 0.250000 Y\n0.637241 0.043666 0.250000 Y\n0.137241 0.456334 0.750000 Y\n0.362759 0.956334 0.750000 Y\n0.047732 0.888263 0.250000 Co\n0.452268 0.388263 0.250000 Co\n0.952268 0.111737 0.750000 Co\n0.547732 0.611737 0.750000 Co\n",
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{
"id": "mp-1105597",
"created_at": "2022-09-04T14:42:57.236517Z",
"structure_string": "Lu4 Si4 Pt8\n1.0\n5.478124 0.000000 0.000000\n0.000000 6.959193 0.000000\n0.000000 0.000000 7.243015\nLu Si Pt\n4 4 8\ndirect\n0.360021 0.750000 0.027677 Lu\n0.139979 0.750000 0.527677 Lu\n0.639979 0.250000 0.972323 Lu\n0.860021 0.250000 0.472323 Lu\n0.639098 0.750000 0.380695 Si\n0.860902 0.750000 0.880695 Si\n0.360902 0.250000 0.619305 Si\n0.139098 0.250000 0.119305 Si\n0.908247 0.549674 0.182235 Pt\n0.591753 0.950326 0.682235 Pt\n0.091753 0.049674 0.817765 Pt\n0.408247 0.450326 0.317765 Pt\n0.091753 0.450326 0.817765 Pt\n0.408247 0.049674 0.317765 Pt\n0.908247 0.950326 0.182235 Pt\n0.591753 0.549674 0.682235 Pt\n",
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"density": 14.269708953276186,
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"volume": 276.1277945004824,
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"formula_full": "Lu4 Si4 Pt8",
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{
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"created_at": "2022-09-04T14:44:10.965799Z",
"structure_string": "Zn4 Si2 O10\n1.0\n-2.570310 3.863868 5.680309\n2.570310 -3.863868 5.680309\n2.570310 3.863868 -5.680309\nZn Si O\n4 2 10\ndirect\n0.881204 0.636013 0.206184 Zn\n0.118796 0.324980 0.754809 Zn\n0.429829 0.636013 0.754809 Zn\n0.570171 0.324980 0.206184 Zn\n0.636051 0.108097 0.472046 Si\n0.363949 0.835995 0.472046 Si\n0.871748 0.046379 0.524380 O\n0.128252 0.652632 0.174631 O\n0.521999 0.046379 0.174631 O\n0.478001 0.652632 0.524380 O\n0.645124 0.433800 0.788676 O\n0.354876 0.143551 0.788676 O\n0.845818 0.448601 0.294419 O\n0.154182 0.448601 0.602783 O\n0.500000 0.864666 0.364666 O\n0.000000 0.283075 0.283075 O\n",
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"density": 3.516061088575354,
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"volume": 225.65228719675667,
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"formula_full": "Zn4 Si2 O10",
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{
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"created_at": "2022-09-04T14:48:11.869236Z",
"structure_string": "La6 Cu6 Sb8\n1.0\n-4.945437 4.945437 4.945437\n4.945437 -4.945437 4.945437\n4.945437 4.945437 -4.945437\nLa Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.659426 0.500000 0.000000 Sb\n0.500000 0.000000 0.659426 Sb\n0.000000 0.659426 0.500000 Sb\n0.840574 0.840574 0.840574 Sb\n0.500000 0.000000 0.159426 Sb\n0.159426 0.500000 0.000000 Sb\n0.000000 0.159426 0.500000 Sb\n0.340574 0.340574 0.340574 Sb\n",
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"formula_full": "La6 Cu6 Sb8",
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{
"id": "mp-1105593",
"created_at": "2022-09-04T14:44:11.367966Z",
"structure_string": "Y6 Pd1 Br10\n1.0\n7.364830 0.000000 0.000000\n-2.452476 8.906805 0.000000\n-1.136745 -3.316741 8.591192\nY Pd Br\n6 1 10\ndirect\n0.365767 0.138488 0.180704 Y\n0.634233 0.861512 0.819296 Y\n0.874781 0.955580 0.250468 Y\n0.125219 0.044420 0.749532 Y\n0.026815 0.696640 0.903916 Y\n0.973185 0.303360 0.096084 Y\n0.000000 0.000000 0.000000 Pd\n0.914183 0.628980 0.173583 Br\n0.085817 0.371020 0.826417 Br\n0.254544 0.085154 0.461657 Br\n0.745456 0.914846 0.538343 Br\n0.451974 0.823339 0.086074 Br\n0.548026 0.176661 0.913926 Br\n0.358043 0.458258 0.274316 Br\n0.641957 0.541742 0.725684 Br\n0.786941 0.259970 0.349650 Br\n0.213059 0.740030 0.650350 Br\n",
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"volume": 563.5573208481729,
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"formula_full": "Y6 Pd1 Br10",
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{
"id": "mp-1105591",
"created_at": "2022-09-04T14:42:55.881677Z",
"structure_string": "Cd4 N4 Cl12\n1.0\n3.775054 0.000000 0.000000\n0.000000 9.826511 0.000000\n0.000000 0.000000 16.867689\nCd N Cl\n4 4 12\ndirect\n0.750000 0.661551 0.534914 Cd\n0.750000 0.161551 0.965086 Cd\n0.250000 0.338449 0.465086 Cd\n0.250000 0.838449 0.034914 Cd\n0.250000 0.717094 0.737087 N\n0.250000 0.217094 0.762913 N\n0.750000 0.282906 0.262913 N\n0.750000 0.782906 0.237087 N\n0.750000 0.692263 0.761635 Cl\n0.750000 0.192263 0.738365 Cl\n0.250000 0.307737 0.238365 Cl\n0.250000 0.807737 0.261635 Cl\n0.250000 0.491107 0.593861 Cl\n0.250000 0.991107 0.906139 Cl\n0.750000 0.508893 0.406139 Cl\n0.750000 0.008893 0.093861 Cl\n0.250000 0.829622 0.521904 Cl\n0.250000 0.329622 0.978096 Cl\n0.750000 0.170378 0.478096 Cl\n0.750000 0.670378 0.021904 Cl\n",
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{
"id": "mp-1105589",
"created_at": "2022-09-04T14:42:46.840233Z",
"structure_string": "Al2 Si2 H4 O9\n1.0\n-2.635751 -4.565254 -0.035790\n-2.602802 4.546231 0.017895\n-0.025232 -0.043703 -7.296456\nAl Si H O\n2 2 4 9\ndirect\n0.667463 0.667447 0.481588 Al\n0.000016 0.332553 0.481588 Al\n0.677979 0.342267 0.855916 Si\n0.335712 0.657733 0.855916 Si\n0.341289 0.341238 0.226995 H\n0.000051 0.658762 0.226995 H\n0.658758 0.000000 0.228464 H\n0.996284 0.000000 0.752355 H\n0.712652 0.386572 0.636807 O\n0.326080 0.613428 0.636807 O\n0.500086 0.494611 0.949471 O\n0.005475 0.505389 0.949471 O\n0.504734 0.000000 0.929238 O\n0.335518 0.393557 0.353591 O\n0.941961 0.606443 0.353591 O\n0.728656 0.000000 0.349955 O\n0.933983 0.000000 0.628854 O\n",
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"density_atomic": 0.09763207936090858,
"volume": 174.12309674525605,
"volume_molar": 6.168198812747235,
"formula_full": "Al2 Si2 H4 O9",
"formula_reduced": "Al2Si2H4O9",
"formula_anonymous": "A2B2C4D9",
"energy": -120.54666137,
"energy_per_atom": -7.090980080588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.36366137,
"band_gap": 4.506500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.994000Z",
"spacegroup": 8
},
{
"id": "mp-1105587",
"created_at": "2022-09-04T14:47:01.507602Z",
"structure_string": "Ce6 Bi8 Au6\n1.0\n-5.169889 5.169889 5.169889\n5.169889 -5.169889 5.169889\n5.169889 5.169889 -5.169889\nCe Bi Au\n6 8 6\ndirect\n0.875000 0.250000 0.125000 Ce\n0.625000 0.750000 0.375000 Ce\n0.250000 0.125000 0.875000 Ce\n0.750000 0.375000 0.625000 Ce\n0.125000 0.875000 0.250000 Ce\n0.375000 0.625000 0.750000 Ce\n0.680511 0.500000 0.000000 Bi\n0.500000 0.000000 0.680511 Bi\n0.000000 0.680511 0.500000 Bi\n0.819489 0.819489 0.819489 Bi\n0.500000 0.000000 0.180511 Bi\n0.180511 0.500000 0.000000 Bi\n0.000000 0.180511 0.500000 Bi\n0.319489 0.319489 0.319489 Bi\n0.375000 0.250000 0.625000 Au\n0.125000 0.750000 0.875000 Au\n0.250000 0.625000 0.375000 Au\n0.750000 0.875000 0.125000 Au\n0.625000 0.375000 0.250000 Au\n0.875000 0.125000 0.750000 Au\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Ce",
"density": 11.098956502765411,
"density_atomic": 0.03618481430942753,
"volume": 552.7180498695895,
"volume_molar": 16.64272948453684,
"formula_full": "Ce6 Bi8 Au6",
"formula_reduced": "Ce3Bi4Au3",
"formula_anonymous": "A3B3C4",
"energy": -99.60455872,
"energy_per_atom": -4.980227936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -99.60455872,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9245689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.062000Z",
"spacegroup": 220
}
]
}