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{
"id": "mp-1186781",
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"structure_string": "Sr2 Sn6\n1.0\n3.575234 -6.192486 0.000000\n3.575234 6.192486 0.000000\n0.000000 0.000000 5.376441\nSr Sn\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.149581 0.299162 0.250000 Sn\n0.700838 0.850419 0.250000 Sn\n0.149581 0.850419 0.250000 Sn\n0.850419 0.700838 0.750000 Sn\n0.299162 0.149581 0.750000 Sn\n0.850419 0.149581 0.750000 Sn\n",
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{
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"structure_string": "Li8 Ag4 N4\n1.0\n5.296757 0.000000 0.000000\n0.000000 7.586814 0.000000\n0.000000 0.000000 4.782959\nLi Ag N\n8 4 4\ndirect\n0.126137 0.773875 0.921553 Li\n0.873863 0.226125 0.421553 Li\n0.373863 0.773875 0.421553 Li\n0.626137 0.226125 0.921553 Li\n0.740803 0.956871 0.092646 Li\n0.259197 0.043129 0.592646 Li\n0.759197 0.956871 0.592646 Li\n0.240803 0.043129 0.092646 Li\n0.903415 0.599943 0.414553 Ag\n0.096585 0.400057 0.914553 Ag\n0.596585 0.599943 0.914553 Ag\n0.403415 0.400057 0.414553 Ag\n0.471133 0.858010 0.821248 N\n0.528867 0.141990 0.321248 N\n0.028867 0.858010 0.321248 N\n0.971133 0.141990 0.821248 N\n",
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{
"id": "mp-1215508",
"created_at": "2022-09-04T14:39:09.306200Z",
"structure_string": "Zn1 Ga2 Te4\n1.0\n-2.909163 2.909163 5.641078\n2.909163 -2.909163 5.641078\n2.909163 2.909163 -5.641078\nZn Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.002699 0.502699 0.500000 Te\n0.751522 0.751522 0.000000 Te\n0.497301 0.997301 0.500000 Te\n0.248478 0.248478 0.000000 Te\n",
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{
"id": "mp-1191663",
"created_at": "2022-09-04T14:39:09.310494Z",
"structure_string": "Te16 Ru2 Cl4\n1.0\n7.340214 4.671326 0.000000\n-7.340214 4.671326 0.000000\n0.000000 4.234243 9.828234\nTe Ru Cl\n16 2 4\ndirect\n0.784882 0.091280 0.146571 Te\n0.908720 0.215118 0.353429 Te\n0.215118 0.908720 0.853429 Te\n0.091280 0.784882 0.646571 Te\n0.981176 0.756178 0.210911 Te\n0.243822 0.018824 0.289089 Te\n0.018824 0.243822 0.789089 Te\n0.756178 0.981176 0.710911 Te\n0.748629 0.710743 0.471034 Te\n0.289257 0.251371 0.028966 Te\n0.251371 0.289257 0.528966 Te\n0.710743 0.748629 0.971034 Te\n0.509614 0.792183 0.367737 Te\n0.207817 0.490386 0.132263 Te\n0.490386 0.207817 0.632263 Te\n0.792183 0.509614 0.867737 Te\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.592039 0.407961 0.250000 Cl\n0.407961 0.592039 0.750000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
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{
"id": "mp-1034314",
"created_at": "2022-09-04T14:39:07.324157Z",
"structure_string": "Na1 Mg14 Ga1 O16\n1.0\n8.542859 0.000000 -0.000000\n0.000000 8.542859 0.000000\n0.000000 0.000000 4.289638\nNa Mg Ga O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.244920 0.500000 Mg\n0.000000 0.755080 0.500000 Mg\n0.500000 0.246144 0.500000 Mg\n0.500000 0.753856 0.500000 Mg\n0.244920 -0.000000 0.500000 Mg\n0.246144 0.500000 0.500000 Mg\n0.755080 -0.000000 0.500000 Mg\n0.753856 0.500000 0.500000 Mg\n0.244598 0.244598 -0.000000 Mg\n0.244598 0.755402 -0.000000 Mg\n0.755402 0.244598 0.000000 Mg\n0.755402 0.755402 -0.000000 Mg\n0.500000 0.500000 -0.000000 Ga\n0.266553 -0.000000 -0.000000 O\n0.263658 0.500000 0.000000 O\n0.733447 -0.000000 -0.000000 O\n0.736342 0.500000 -0.000000 O\n0.251462 0.251462 0.500000 O\n0.251462 0.748538 0.500000 O\n0.748538 0.251462 0.500000 O\n0.748538 0.748538 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.266553 -0.000000 O\n0.000000 0.733447 -0.000000 O\n0.500000 0.263658 0.000000 O\n0.500000 0.736342 0.000000 O\n",
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"density": 3.6544690343329154,
"density_atomic": 0.10221693577260574,
"volume": 313.0596682255079,
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"formula_full": "Na1 Mg14 Ga1 O16",
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"spacegroup": 123
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{
"id": "mp-28987",
"created_at": "2022-09-04T14:39:05.722836Z",
"structure_string": "Na4 Pt8 Se12\n1.0\n3.762507 -6.516853 0.000000\n3.762507 6.516853 0.000000\n0.000000 0.000000 11.640483\nNa Pt Se\n4 8 12\ndirect\n0.333333 0.666667 0.313756 Na\n0.666667 0.333333 0.813756 Na\n0.000000 0.000000 0.690901 Na\n0.000000 0.000000 0.190901 Na\n0.833872 0.166128 0.006410 Pt\n0.667743 0.833872 0.506410 Pt\n0.166128 0.332257 0.506410 Pt\n0.833872 0.667743 0.006410 Pt\n0.332257 0.166128 0.006410 Pt\n0.166128 0.833872 0.506410 Pt\n0.666667 0.333333 0.499163 Pt\n0.333333 0.666667 0.999163 Pt\n0.498394 0.501606 0.609950 Se\n0.996789 0.498394 0.109950 Se\n0.501606 0.003211 0.109950 Se\n0.498394 0.996789 0.609950 Se\n0.159810 0.840190 0.897633 Se\n0.319621 0.159810 0.397633 Se\n0.840190 0.680379 0.397633 Se\n0.159810 0.319621 0.897633 Se\n0.680379 0.840190 0.897633 Se\n0.840190 0.159810 0.397633 Se\n0.501606 0.498394 0.109950 Se\n0.003211 0.501606 0.609950 Se\n",
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{
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"structure_string": "Ca2 In4 Pt2\n1.0\n2.225876 -5.266163 0.000000\n2.225876 5.266163 0.000000\n0.000000 0.000000 7.958230\nCa In Pt\n2 4 2\ndirect\n0.932765 0.067235 0.750000 Ca\n0.067235 0.932765 0.250000 Ca\n0.643954 0.356046 0.948545 In\n0.643954 0.356046 0.551455 In\n0.356046 0.643954 0.051455 In\n0.356046 0.643954 0.448545 In\n0.217344 0.782656 0.750000 Pt\n0.782656 0.217344 0.250000 Pt\n",
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{
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{
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"structure_string": "Al40 O60\n1.0\n10.151732 -0.081002 -0.074243\n-0.098921 10.429334 0.383136\n-0.079037 0.369234 9.943336\nAl O\n40 60\ndirect\n0.593262 0.125274 0.968741 Al\n0.911499 0.937619 0.545094 Al\n0.431561 0.317847 0.168337 Al\n0.160826 0.387529 0.465963 Al\n0.857208 0.956984 0.242694 Al\n0.346917 0.706868 0.094850 Al\n0.170287 0.085485 0.575111 Al\n0.219695 0.435748 0.759458 Al\n0.272047 0.129022 0.836593 Al\n0.441164 0.401385 0.891480 Al\n0.500899 0.576175 0.623833 Al\n0.179100 0.848768 0.823052 Al\n0.644635 0.870749 0.591992 Al\n0.934564 0.903061 0.799962 Al\n0.574799 0.073966 0.382843 Al\n0.767454 0.668356 0.732355 Al\n0.916950 0.262026 0.099119 Al\n0.774384 0.688341 0.403003 Al\n0.269085 0.140832 0.316440 Al\n0.399529 0.010896 0.120354 Al\n0.997830 0.173747 0.825693 Al\n0.430367 0.783500 0.785180 Al\n0.596018 0.828926 0.146852 Al\n0.094489 0.708458 0.250257 Al\n0.087738 0.030763 0.085774 Al\n0.497665 0.073513 0.670233 Al\n0.945098 0.450692 0.851018 Al\n0.552159 0.565703 0.222085 Al\n0.630197 0.600808 0.951385 Al\n0.899512 0.748488 0.056400 Al\n0.763574 0.157251 0.686625 Al\n0.442245 0.335442 0.477629 Al\n0.298551 0.609378 0.399323 Al\n0.324611 0.846879 0.491027 Al\n0.697864 0.385871 0.419101 Al\n0.952026 0.465639 0.290795 Al\n0.185424 0.453919 0.090617 Al\n0.920569 0.406637 0.589743 Al\n0.884724 0.190105 0.380509 Al\n0.691873 0.360522 0.013554 Al\n0.019621 0.872701 0.160525 O\n0.034982 0.385705 0.163791 O\n0.523758 0.278174 0.025962 O\n0.994464 0.335097 0.435784 O\n0.612419 0.450027 0.867472 O\n0.901677 0.303981 0.754697 O\n0.317567 0.775639 0.921689 O\n0.250208 0.000841 0.444402 O\n0.365031 0.458941 0.039497 O\n0.058799 0.920736 0.670950 O\n0.329152 0.069136 0.685750 O\n0.120314 0.537059 0.358548 O\n0.741116 0.069305 0.325839 O\n0.581683 0.995635 0.095653 O\n0.777045 0.855185 0.121156 O\n0.126482 0.176503 0.717345 O\n0.012941 0.789916 0.909698 O\n0.682679 0.699727 0.558375 O\n0.448918 0.133814 0.260909 O\n0.543210 0.910591 0.730631 O\n0.235352 0.052213 0.171060 O\n0.101295 0.440970 0.627522 O\n0.642370 0.697486 0.285804 O\n0.752646 0.198823 0.023573 O\n0.787345 0.675245 0.921804 O\n0.245664 0.233111 0.467640 O\n0.155834 0.997233 0.913056 O\n0.859064 0.410899 0.993666 O\n0.574129 0.441503 0.546866 O\n0.288409 0.815150 0.677696 O\n0.408306 0.846211 0.179578 O\n0.209894 0.759335 0.377307 O\n0.825810 0.519712 0.432001 O\n0.388760 0.597221 0.249660 O\n0.955507 0.109592 0.215658 O\n0.871452 0.057998 0.805927 O\n0.315474 0.299004 0.825983 O\n0.612993 0.153513 0.781158 O\n0.412669 0.687661 0.512867 O\n0.928470 0.639499 0.211260 O\n0.533720 0.382927 0.312258 O\n0.782212 0.273882 0.538897 O\n0.180417 0.636931 0.113793 O\n0.651516 0.495476 0.108351 O\n0.406359 0.078517 0.948483 O\n0.742019 0.020543 0.579664 O\n0.807057 0.329830 0.276392 O\n0.515929 0.926516 0.468716 O\n0.531431 0.699059 0.046180 O\n0.827149 0.826732 0.688893 O\n0.874667 0.539903 0.706736 O\n0.990151 0.083845 0.486667 O\n0.522655 0.181061 0.513614 O\n0.375939 0.521149 0.751834 O\n0.324036 0.454800 0.490094 O\n0.266877 0.305175 0.216127 O\n0.571751 0.671528 0.772585 O\n0.036082 0.185673 0.994345 O\n0.116066 0.463639 0.900280 O\n0.868201 0.841449 0.403192 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.2213242437082585,
"density_atomic": 0.09513056607688145,
"volume": 1051.1868490216198,
"volume_molar": 6.330395169869063,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.3849145,
"energy_per_atom": -7.663849145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.1649145,
"band_gap": 3.6405,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0082614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.860000Z",
"spacegroup": 1
},
{
"id": "mp-770771",
"created_at": "2022-09-04T14:39:16.319481Z",
"structure_string": "Sr4 Sc8 O16\n1.0\n3.209391 0.000000 0.000000\n0.000000 9.760365 0.000000\n0.000000 0.000000 11.349468\nSr Sc O\n4 8 16\ndirect\n0.750000 0.245256 0.652126 Sr\n0.250000 0.254744 0.152126 Sr\n0.750000 0.745256 0.847874 Sr\n0.250000 0.754744 0.347874 Sr\n0.750000 0.070904 0.890028 Sc\n0.750000 0.077890 0.393194 Sc\n0.250000 0.422110 0.893194 Sc\n0.250000 0.429096 0.390028 Sc\n0.750000 0.570904 0.609972 Sc\n0.750000 0.577890 0.106806 Sc\n0.250000 0.922110 0.606806 Sc\n0.250000 0.929096 0.109972 Sc\n0.250000 0.020884 0.283281 O\n0.750000 0.073910 0.074016 O\n0.250000 0.116851 0.520279 O\n0.250000 0.208231 0.840193 O\n0.750000 0.291769 0.340193 O\n0.750000 0.383149 0.020279 O\n0.250000 0.426090 0.574016 O\n0.750000 0.479116 0.783281 O\n0.250000 0.520884 0.216719 O\n0.750000 0.573910 0.425984 O\n0.250000 0.616851 0.979721 O\n0.250000 0.708231 0.659807 O\n0.750000 0.791769 0.159807 O\n0.750000 0.883149 0.479721 O\n0.250000 0.926090 0.925984 O\n0.750000 0.979116 0.716719 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Sc",
"O"
],
"chemical_system": "O-Sc-Sr",
"density": 4.512476367392587,
"density_atomic": 0.07875784736273729,
"volume": 355.5201283122886,
"volume_molar": 7.646400913249511,
"formula_full": "Sr4 Sc8 O16",
"formula_reduced": "SrSc2O4",
"formula_anonymous": "AB2C4",
"energy": -241.25553325,
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"updated_at": "2021-11-28T01:34:43.368000Z",
"spacegroup": 62
}
]
}