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{
"id": "mp-1148",
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{
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{
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"structure_string": "Ba1 Ca1 La1 Sb1 O6\n1.0\n0.000000 -4.332950 -4.332950\n4.332950 -0.000000 -4.332950\n4.332950 -4.332950 0.000000\nBa Ca La Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.731243 0.268757 0.268757 O\n0.268757 0.731243 0.731243 O\n0.731243 0.268757 0.731243 O\n0.268757 0.731243 0.268757 O\n0.731243 0.731243 0.268757 O\n0.268757 0.268757 0.731243 O\n",
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"formula_full": "Ba1 Ca1 La1 Sb1 O6",
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"formula_anonymous": "ABCDE6",
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{
"id": "mp-1251156",
"created_at": "2022-09-04T14:47:07.611671Z",
"structure_string": "Sr4 Al2 Cu6 O14\n1.0\n5.220034 -0.003952 -1.203963\n-0.281377 5.163575 -1.201997\n0.036954 0.083390 12.058741\nSr Al Cu O\n4 2 6 14\ndirect\n0.334846 0.346616 0.698356 Sr\n0.639700 0.657327 0.302386 Sr\n0.834946 0.854382 0.698277 Sr\n0.140211 0.151056 0.302168 Sr\n0.985500 0.002301 0.000152 Al\n0.482523 0.496067 0.000466 Al\n0.259286 0.698302 0.500357 Cu\n0.759087 0.304662 0.500207 Cu\n0.921607 0.440476 0.879530 Cu\n0.046132 0.562975 0.121298 Cu\n0.422499 0.937814 0.879428 Cu\n0.547703 0.061265 0.121295 Cu\n0.102373 0.360143 0.500157 O\n0.602223 0.641272 0.500092 O\n0.249180 0.266408 0.889651 O\n0.363536 0.733147 0.109619 O\n0.750136 0.122920 0.891120 O\n0.865629 0.881451 0.110924 O\n0.605736 0.621835 0.892122 O\n0.718797 0.379259 0.110173 O\n0.104945 0.768585 0.890606 O\n0.220059 0.234559 0.108501 O\n0.312282 0.834105 0.661678 O\n0.651914 0.168258 0.338489 O\n0.811383 0.328825 0.661427 O\n0.152412 0.674251 0.338810 O\n",
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{
"id": "mp-1045981",
"created_at": "2022-09-04T14:47:07.621404Z",
"structure_string": "Mg4 Cu4 O8\n1.0\n2.860032 0.000000 0.000000\n-1.384229 -7.954184 0.000000\n-1.301224 0.150146 -8.222063\nMg Cu O\n4 4 8\ndirect\n0.296308 0.406121 0.716762 Mg\n0.703692 0.593879 0.283238 Mg\n0.516407 0.724212 0.871240 Mg\n0.483593 0.275788 0.128760 Mg\n0.080498 0.209245 0.431705 Cu\n0.689148 0.078173 0.822686 Cu\n0.310852 0.921827 0.177314 Cu\n0.919502 0.790755 0.568295 Cu\n0.321477 0.714731 0.428152 O\n0.916607 0.084240 0.230869 O\n0.083393 0.915760 0.769131 O\n0.678523 0.285269 0.571848 O\n0.093378 0.428331 0.209832 O\n0.293549 0.225422 0.892333 O\n0.906622 0.571669 0.790168 O\n0.706451 0.774578 0.107667 O\n",
"nsites": 16,
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"elements": [
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"density": 4.255975084793829,
"density_atomic": 0.0855406718760935,
"volume": 187.0455264038159,
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"formula_full": "Mg4 Cu4 O8",
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"spacegroup": 2
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{
"id": "mp-1206722",
"created_at": "2022-09-04T14:47:07.633782Z",
"structure_string": "Ce3 Si4 Ni4\n1.0\n-1.990675 2.025309 11.779705\n1.990675 -2.025309 11.779705\n1.990675 2.025309 -11.779705\nCe Si Ni\n3 4 4\ndirect\n0.350655 0.850655 0.500000 Ce\n0.649345 0.149345 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.197530 0.697530 0.500000 Si\n0.802470 0.302470 0.500000 Si\n0.449196 0.449196 0.000000 Si\n0.550804 0.550804 0.000000 Si\n0.097401 0.597401 0.500000 Ni\n0.902599 0.402599 0.500000 Ni\n0.249550 0.249550 0.000000 Ni\n0.750450 0.750450 0.000000 Ni\n",
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"elements": [
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"density": 6.708428929512517,
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"volume": 189.9704540935016,
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"formula_full": "Ce3 Si4 Ni4",
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{
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"structure_string": "Y1 Tl1 Hg2\n1.0\n-6.185151 6.286854 8.887899\n6.185151 -6.286854 8.887899\n6.185151 6.286854 -8.887899\nY Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Tl\n0.000000 0.250028 0.250028 Hg\n0.000000 0.749972 0.749972 Hg\n",
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"volume": 1382.4288340766375,
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"formula_full": "Y1 Tl1 Hg2",
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{
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"structure_string": "Ga1 Fe4 Co8 Si3\n1.0\n13.106652 -1.999712 0.000000\n13.106652 1.999712 0.000000\n12.801551 0.000000 3.450139\nGa Fe Co Si\n1 4 8 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.874663 0.874663 0.874663 Fe\n0.125337 0.125337 0.125337 Fe\n0.374986 0.374986 0.374986 Fe\n0.625014 0.625014 0.625014 Fe\n0.187503 0.187503 0.187503 Co\n0.437735 0.437735 0.437735 Co\n0.689132 0.689132 0.689132 Co\n0.935830 0.935830 0.935830 Co\n0.812497 0.812497 0.812497 Co\n0.064170 0.064170 0.064170 Co\n0.310868 0.310868 0.310868 Co\n0.562265 0.562265 0.562265 Co\n0.249779 0.249779 0.249779 Si\n0.500000 0.500000 0.500000 Si\n0.750221 0.750221 0.750221 Si\n",
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"formula_full": "Ga1 Fe4 Co8 Si3",
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{
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"structure_string": "Li2 Fe2 Ge4 O12\n1.0\n4.472853 4.880324 0.000000\n-4.472853 4.880324 0.000000\n0.000000 1.121943 5.150273\nLi Fe Ge O\n2 2 4 12\ndirect\n0.270304 0.729696 0.250000 Li\n0.729696 0.270304 0.750000 Li\n0.899670 0.100330 0.250000 Fe\n0.100330 0.899670 0.750000 Fe\n0.391819 0.207466 0.288330 Ge\n0.792534 0.608181 0.211670 Ge\n0.608181 0.792534 0.711670 Ge\n0.207466 0.391819 0.788330 Ge\n0.968766 0.806162 0.124703 O\n0.705015 0.574026 0.916255 O\n0.031234 0.193838 0.875297 O\n0.806162 0.968766 0.624703 O\n0.425974 0.294985 0.583745 O\n0.193838 0.031234 0.375297 O\n0.125856 0.629446 0.633103 O\n0.370554 0.874144 0.866897 O\n0.574026 0.705015 0.416255 O\n0.629446 0.125856 0.133103 O\n0.294985 0.425974 0.083745 O\n0.874144 0.370554 0.366897 O\n",
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"formula_full": "Li2 Fe2 Ge4 O12",
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{
"id": "mp-1197390",
"created_at": "2022-09-04T14:47:07.649094Z",
"structure_string": "Lu12 In4 S24\n1.0\n3.796285 0.000000 0.000000\n0.000000 13.238192 0.000000\n0.000000 0.000000 16.421857\nLu In S\n12 4 24\ndirect\n0.253045 0.035381 0.775781 Lu\n0.253045 0.964619 0.224219 Lu\n0.746954 0.464619 0.275781 Lu\n0.746954 0.535381 0.724219 Lu\n0.264381 0.246925 0.611448 Lu\n0.264381 0.753075 0.388552 Lu\n0.735619 0.253075 0.111448 Lu\n0.735619 0.746925 0.888552 Lu\n0.748023 0.309563 0.856234 Lu\n0.748023 0.690437 0.143766 Lu\n0.251977 0.190437 0.356234 Lu\n0.251977 0.809563 0.643766 Lu\n0.753052 0.000000 0.500000 In\n0.246948 0.500000 0.000000 In\n0.373714 0.500000 0.500000 In\n0.626286 0.000000 0.000000 In\n0.769287 0.396643 0.594313 S\n0.769287 0.603357 0.405687 S\n0.230713 0.103357 0.094313 S\n0.230713 0.896643 0.905687 S\n0.247106 0.305208 0.979667 S\n0.247106 0.694792 0.020333 S\n0.752894 0.194792 0.479667 S\n0.752894 0.805208 0.520333 S\n0.751156 0.108752 0.882041 S\n0.751156 0.891248 0.117959 S\n0.248844 0.391248 0.382041 S\n0.248844 0.608752 0.617959 S\n0.760106 0.179407 0.716322 S\n0.760106 0.820593 0.283678 S\n0.239894 0.320593 0.216322 S\n0.239894 0.679407 0.783678 S\n0.249758 0.384148 0.756527 S\n0.249758 0.615852 0.243473 S\n0.750242 0.115852 0.256527 S\n0.750242 0.884148 0.743473 S\n0.253508 0.020673 0.607091 S\n0.253508 0.979327 0.392909 S\n0.746492 0.479327 0.107091 S\n0.746492 0.520673 0.892909 S\n",
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"formula_full": "Lu12 In4 S24",
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{
"id": "mp-1073669",
"created_at": "2022-09-04T14:47:07.649693Z",
"structure_string": "Mg4 Si8\n1.0\n3.711703 0.000000 0.000000\n0.000000 5.808421 0.000000\n0.000000 0.423253 9.339517\nMg Si\n4 8\ndirect\n0.000000 0.252878 0.843202 Mg\n0.000000 0.747122 0.156798 Mg\n0.500000 0.462508 0.345120 Mg\n0.500000 0.537492 0.654880 Mg\n0.000000 0.248510 0.145382 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.805580 0.455520 Si\n0.500000 0.003373 0.304277 Si\n0.000000 0.751490 0.854618 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.194420 0.544480 Si\n0.500000 0.996627 0.695723 Si\n",
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"formula_full": "Mg4 Si8",
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{
"id": "mp-1028052",
"created_at": "2022-09-04T14:47:07.652399Z",
"structure_string": "Li1 Y1 Mg14\n1.0\n6.494843 0.029285 0.000000\n-3.222060 5.580771 0.000000\n0.000000 0.000000 10.382477\nLi Y Mg\n1 1 14\ndirect\n0.175105 0.837552 0.125000 Li\n0.163225 0.331612 0.125000 Y\n0.166456 0.333228 0.625000 Mg\n0.166009 0.833004 0.625000 Mg\n0.657412 0.320899 0.125000 Mg\n0.666906 0.334087 0.625000 Mg\n0.657412 0.836512 0.125000 Mg\n0.666906 0.832819 0.625000 Mg\n0.335029 0.165838 0.378681 Mg\n0.335029 0.165838 0.871319 Mg\n0.335029 0.669193 0.378681 Mg\n0.335029 0.669193 0.871319 Mg\n0.833641 0.166821 0.379895 Mg\n0.833641 0.166821 0.870105 Mg\n0.836585 0.668293 0.368216 Mg\n0.836585 0.668293 0.881784 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Y",
"Mg"
],
"chemical_system": "Li-Mg-Y",
"density": 1.9193713968482284,
"density_atomic": 0.04240597345058253,
"volume": 377.3053345572995,
"volume_molar": 14.201161463768438,
"formula_full": "Li1 Y1 Mg14",
"formula_reduced": "LiYMg14",
"formula_anonymous": "ABC14",
"energy": -30.75336285,
"energy_per_atom": -1.922085178125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.75336285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.397000Z",
"spacegroup": 38
}
]
}