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{
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{
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"structure_string": "Mn2 Se2 O8\n1.0\n0.000000 0.000000 4.900611\n5.825476 0.000000 0.000000\n0.000000 6.587968 -2.450306\nMn Se O\n2 2 8\ndirect\n0.297722 0.250000 0.458141 Mn\n0.839581 0.750000 0.541859 Mn\n0.909571 0.250000 0.786906 Se\n0.122665 0.750000 0.213094 Se\n0.205466 0.250000 0.714945 O\n0.490521 0.750000 0.285055 O\n0.413575 0.250000 0.249674 O\n0.163901 0.750000 0.750326 O\n0.678423 0.032848 0.641748 O\n0.036676 0.967152 0.358252 O\n0.678423 0.467152 0.641748 O\n0.036676 0.532848 0.358252 O\n",
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{
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"structure_string": "Ge3 O6\n1.0\n2.544180 -4.406649 0.000000\n2.544180 4.406649 0.000000\n0.000000 0.000000 5.759567\nGe O\n3 6\ndirect\n0.544617 0.544617 0.000000 Ge\n0.000000 0.455383 0.666667 Ge\n0.455383 0.000000 0.333333 Ge\n0.298183 0.398075 0.758473 O\n0.601925 0.900108 0.091806 O\n0.099892 0.701817 0.425139 O\n0.398075 0.298183 0.241527 O\n0.701817 0.099892 0.574861 O\n0.900108 0.601925 0.908194 O\n",
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{
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"structure_string": "Th3 Al3 Rh3\n1.0\n3.607361 -6.248132 0.000000\n3.607361 6.248132 0.000000\n0.000000 0.000000 4.163357\nTh Al Rh\n3 3 3\ndirect\n0.000000 0.416704 0.500000 Th\n0.583296 0.583296 0.500000 Th\n0.416704 0.000000 0.500000 Th\n0.000000 0.767440 0.000000 Al\n0.232560 0.232560 0.000000 Al\n0.767440 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Rh\n0.666667 0.333333 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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{
"id": "mp-23196",
"created_at": "2022-09-04T14:45:22.903945Z",
"structure_string": "U6 Bi8\n1.0\n-4.680311 4.680311 4.680311\n4.680311 -4.680311 4.680311\n4.680311 4.680311 -4.680311\nU Bi\n6 8\ndirect\n0.875000 0.125000 0.750000 U\n0.125000 0.750000 0.875000 U\n0.375000 0.250000 0.625000 U\n0.625000 0.375000 0.250000 U\n0.750000 0.875000 0.125000 U\n0.250000 0.625000 0.375000 U\n0.658004 0.658004 0.658004 Bi\n0.500000 0.000000 0.341996 Bi\n0.500000 0.000000 0.841996 Bi\n0.341996 0.500000 0.000000 Bi\n0.841996 0.500000 0.000000 Bi\n0.000000 0.841996 0.500000 Bi\n0.000000 0.341996 0.500000 Bi\n0.158004 0.158004 0.158004 Bi\n",
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"density": 12.552464363933108,
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{
"id": "mp-1209607",
"created_at": "2022-09-04T14:45:22.937606Z",
"structure_string": "Sr8 Li8 Cu8 N8\n1.0\n6.213901 0.000000 0.000000\n0.000000 6.213901 0.000000\n-3.106950 -3.106950 13.173679\nSr Li Cu N\n8 8 8 8\ndirect\n0.361588 0.638697 0.723175 Sr\n0.361588 0.084479 0.723175 Sr\n0.334479 0.111588 0.223175 Sr\n0.888412 0.665521 0.776825 Sr\n0.888412 0.111303 0.776825 Sr\n0.888697 0.111588 0.223175 Sr\n0.915521 0.638412 0.276825 Sr\n0.361303 0.638412 0.276825 Sr\n0.262437 0.519156 0.524874 Li\n0.262437 0.005718 0.524874 Li\n0.255718 0.012437 0.024874 Li\n0.987563 0.744282 0.975126 Li\n0.987563 0.230844 0.975126 Li\n0.769156 0.012437 0.024874 Li\n0.994282 0.737563 0.475126 Li\n0.480844 0.737563 0.475126 Li\n0.779265 0.021238 0.558531 Cu\n0.779265 0.537293 0.558531 Cu\n0.787293 0.529265 0.058531 Cu\n0.470735 0.212707 0.941469 Cu\n0.470735 0.728762 0.941469 Cu\n0.271238 0.529265 0.058531 Cu\n0.462707 0.220735 0.441469 Cu\n0.978762 0.220735 0.441469 Cu\n0.189273 0.426497 0.378547 N\n0.189273 0.952049 0.378547 N\n0.202049 0.939273 0.878547 N\n0.060727 0.797951 0.121453 N\n0.060727 0.323503 0.121453 N\n0.676497 0.939273 0.878547 N\n0.047951 0.810727 0.621453 N\n0.573503 0.810727 0.621453 N\n",
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"formula_full": "Sr8 Li8 Cu8 N8",
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{
"id": "mp-1195253",
"created_at": "2022-09-04T14:45:23.262174Z",
"structure_string": "K4 In4 Te8 O24\n1.0\n5.937766 0.000000 0.000000\n0.000000 8.456911 0.000000\n0.000000 0.000000 13.610808\nK In Te O\n4 4 8 24\ndirect\n0.250000 0.004225 0.629841 K\n0.250000 0.495775 0.129841 K\n0.750000 0.995775 0.370159 K\n0.750000 0.504225 0.870159 K\n0.250000 0.789005 0.906458 In\n0.250000 0.710995 0.406458 In\n0.750000 0.210995 0.093542 In\n0.750000 0.289005 0.593542 In\n0.750000 0.010286 0.802861 Te\n0.750000 0.489714 0.302861 Te\n0.250000 0.989714 0.197139 Te\n0.250000 0.510286 0.697139 Te\n0.750000 0.712927 0.573841 Te\n0.750000 0.787073 0.073841 Te\n0.250000 0.287073 0.426159 Te\n0.250000 0.212927 0.926159 Te\n0.994685 0.866352 0.797837 O\n0.505315 0.633648 0.297837 O\n0.494685 0.133648 0.202163 O\n0.005315 0.366352 0.702163 O\n0.005315 0.133648 0.202163 O\n0.494685 0.366352 0.702163 O\n0.505315 0.866352 0.797837 O\n0.994685 0.633648 0.297837 O\n0.750000 0.052991 0.664733 O\n0.750000 0.447009 0.164733 O\n0.250000 0.947009 0.335267 O\n0.250000 0.552991 0.835267 O\n0.993001 0.806071 0.505616 O\n0.506999 0.693929 0.005616 O\n0.493001 0.193929 0.494384 O\n0.006999 0.306071 0.994384 O\n0.006999 0.193929 0.494384 O\n0.493001 0.306071 0.994384 O\n0.506999 0.806071 0.505616 O\n0.993001 0.693929 0.005616 O\n0.750000 0.511351 0.512555 O\n0.750000 0.988649 0.012555 O\n0.250000 0.488649 0.487445 O\n0.250000 0.011351 0.987445 O\n",
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{
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{
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{
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{
"id": "mp-645842",
"created_at": "2022-09-04T14:45:22.866511Z",
"structure_string": "Sr4 Al8 Si8 O32\n1.0\n6.124361 7.259855 0.000000\n-6.124361 7.259855 0.000000\n0.000000 2.727802 10.185876\nSr Al Si O\n4 8 8 32\ndirect\n0.318627 0.053732 0.275919 Sr\n0.681373 0.946268 0.724081 Sr\n0.946268 0.681373 0.224081 Sr\n0.053732 0.318627 0.775919 Sr\n0.058455 0.110737 0.109950 Al\n0.443056 0.712005 0.925428 Al\n0.889263 0.941545 0.390050 Al\n0.712005 0.443056 0.425428 Al\n0.110737 0.058455 0.609950 Al\n0.556944 0.287995 0.074572 Al\n0.941545 0.889263 0.890050 Al\n0.287995 0.556944 0.574572 Al\n0.988724 0.229825 0.374883 Si\n0.011276 0.770175 0.625117 Si\n0.253494 0.457264 0.078627 Si\n0.746506 0.542736 0.921373 Si\n0.770175 0.011276 0.125117 Si\n0.229825 0.988724 0.874883 Si\n0.542736 0.746506 0.421373 Si\n0.457264 0.253494 0.578627 Si\n0.628179 0.689729 0.874786 O\n0.884039 0.129624 0.077545 O\n0.567931 0.351475 0.466089 O\n0.310271 0.371821 0.625214 O\n0.468311 0.836763 0.303020 O\n0.895989 0.391296 0.387294 O\n0.648525 0.432069 0.033911 O\n0.069287 0.866662 0.317997 O\n0.129624 0.884039 0.577545 O\n0.122516 0.185162 0.462086 O\n0.432069 0.648525 0.533911 O\n0.217603 0.071821 0.723900 O\n0.689729 0.628179 0.374786 O\n0.814838 0.877484 0.037914 O\n0.608704 0.104011 0.112706 O\n0.071821 0.217603 0.223900 O\n0.531689 0.163237 0.696980 O\n0.351475 0.567931 0.966089 O\n0.391296 0.895989 0.887294 O\n0.371821 0.310271 0.125214 O\n0.877484 0.814838 0.537914 O\n0.870376 0.115961 0.422455 O\n0.928179 0.782397 0.776100 O\n0.782397 0.928179 0.276100 O\n0.163237 0.531689 0.196980 O\n0.115961 0.870376 0.922455 O\n0.104011 0.608704 0.612706 O\n0.866662 0.069287 0.817997 O\n0.930713 0.133338 0.682003 O\n0.836763 0.468311 0.803020 O\n0.185162 0.122516 0.962086 O\n0.133338 0.930713 0.182003 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
"density": 2.388776071481558,
"density_atomic": 0.05740982647073401,
"volume": 905.7682838757265,
"volume_molar": 10.489738656621661,
"formula_full": "Sr4 Al8 Si8 O32",
"formula_reduced": "SrAl2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -379.95642953,
"energy_per_atom": -7.306854414038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.07642953,
"band_gap": 0.2571000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0034388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.088000Z",
"spacegroup": 15
},
{
"id": "mp-1245815",
"created_at": "2022-09-04T14:45:22.873759Z",
"structure_string": "K1 Cr1 N1\n1.0\n0.000000 1.892168 -2.583295\n-0.995840 1.141282 2.820566\n5.548517 1.628499 1.192816\nK Cr N\n1 1 1\ndirect\n0.965694 0.931387 0.977970 K\n0.646394 0.292786 0.444915 Cr\n0.311914 0.623827 0.371115 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"K",
"Cr",
"N"
],
"chemical_system": "Cr-K-N",
"density": 3.3301192437946097,
"density_atomic": 0.057243302422085834,
"volume": 52.407877831355314,
"volume_molar": 10.520253907776842,
"formula_full": "K1 Cr1 N1",
"formula_reduced": "KCrN",
"formula_anonymous": "ABC",
"energy": -19.31425956,
"energy_per_atom": -6.43808652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.95325956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.084000Z",
"spacegroup": 8
}
]
}