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{
"id": "mp-775266",
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"structure_string": "Li4 Cr4 P16 O48\n1.0\n9.038596 0.000000 0.000000\n0.000000 7.592792 0.000000\n0.000000 5.500335 13.757163\nLi Cr P O\n4 4 16 48\ndirect\n0.578949 0.903865 0.075441 Li\n0.078949 0.096135 0.424559 Li\n0.921051 0.903865 0.575441 Li\n0.421051 0.096135 0.924559 Li\n0.635208 0.344961 0.648720 Cr\n0.864792 0.344961 0.148720 Cr\n0.135208 0.655039 0.851280 Cr\n0.364792 0.655039 0.351280 Cr\n0.293161 0.355438 0.571242 P\n0.052014 0.652325 0.225831 P\n0.239819 0.750993 0.043928 P\n0.065778 0.070738 0.694079 P\n0.739819 0.249007 0.456072 P\n0.552014 0.347675 0.274169 P\n0.565778 0.929262 0.805921 P\n0.206839 0.355438 0.071242 P\n0.793161 0.644562 0.928758 P\n0.434222 0.070738 0.194079 P\n0.447986 0.652325 0.725831 P\n0.260181 0.750993 0.543928 P\n0.934222 0.929262 0.305921 P\n0.760181 0.249007 0.956072 P\n0.947986 0.347675 0.774169 P\n0.706839 0.644562 0.428758 P\n0.371865 0.869845 0.043520 O\n0.119397 0.773326 0.119677 O\n0.058565 0.190216 0.764061 O\n0.325112 0.408741 0.464486 O\n0.165195 0.595234 0.305748 O\n0.784879 0.470598 0.408065 O\n0.421011 0.278950 0.638919 O\n0.457198 0.507833 0.276643 O\n0.159475 0.210119 0.599647 O\n0.662656 0.098228 0.755481 O\n0.957198 0.492167 0.223357 O\n0.919981 0.041117 0.657311 O\n0.663238 0.214480 0.551293 O\n0.284879 0.529402 0.091935 O\n0.665195 0.404766 0.194252 O\n0.825112 0.591259 0.035514 O\n0.163238 0.785520 0.948707 O\n0.419981 0.958883 0.842689 O\n0.619397 0.226674 0.380323 O\n0.162656 0.901772 0.744519 O\n0.871865 0.130155 0.456480 O\n0.659475 0.789881 0.900353 O\n0.441435 0.190216 0.264061 O\n0.921011 0.721050 0.861081 O\n0.078989 0.278950 0.138919 O\n0.558565 0.809784 0.735939 O\n0.340525 0.210119 0.099647 O\n0.128135 0.869845 0.543520 O\n0.837344 0.098228 0.255481 O\n0.380603 0.773326 0.619677 O\n0.580019 0.041117 0.157311 O\n0.836762 0.214480 0.051293 O\n0.174888 0.408741 0.964486 O\n0.334805 0.595234 0.805748 O\n0.715121 0.470598 0.908065 O\n0.336762 0.785520 0.448707 O\n0.080019 0.958883 0.342689 O\n0.042802 0.507833 0.776643 O\n0.337344 0.901772 0.244519 O\n0.840525 0.789881 0.400353 O\n0.542802 0.492167 0.723357 O\n0.578989 0.721050 0.361081 O\n0.215121 0.529402 0.591935 O\n0.834805 0.404766 0.694252 O\n0.674888 0.591259 0.535514 O\n0.941435 0.809784 0.235939 O\n0.880603 0.226674 0.880323 O\n0.628135 0.130155 0.956480 O\n",
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{
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"structure_string": "Ca1 Yb4 Ru4 O14\n1.0\n6.435216 0.004459 3.722475\n2.149205 6.075537 3.722590\n0.006236 0.004555 7.434151\nCa Yb Ru O\n1 4 4 14\ndirect\n0.123557 0.125953 0.123553 Ca\n0.501362 0.996453 0.501349 Yb\n0.996125 0.501228 0.501559 Yb\n0.501569 0.501224 0.996133 Yb\n0.501327 0.500838 0.501318 Yb\n0.988845 0.533777 0.988851 Ru\n0.532603 0.989146 0.989353 Ru\n0.989336 0.989121 0.532642 Ru\n0.988594 0.988683 0.988580 Ru\n0.623794 0.624753 0.623932 O\n0.375661 0.375478 0.375540 O\n0.337298 0.912914 0.912311 O\n0.070607 0.680379 0.679589 O\n0.911597 0.338373 0.911600 O\n0.912300 0.912908 0.337315 O\n0.336716 0.337098 0.912805 O\n0.335836 0.913712 0.335833 O\n0.912808 0.337099 0.336714 O\n0.679581 0.680373 0.070606 O\n0.070863 0.070084 0.679102 O\n0.679136 0.070082 0.070853 O\n0.680370 0.070402 0.680349 O\n0.070486 0.679550 0.070483 O\n",
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{
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{
"id": "mp-1157822",
"created_at": "2022-09-04T14:48:07.663568Z",
"structure_string": "Zn12 Si12 Bi8 O48\n1.0\n-6.248994 6.248994 6.248994\n6.248994 -6.248994 6.248994\n6.248994 6.248994 -6.248994\nZn Si Bi O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.600617 0.892156 0.367864 O\n0.367864 0.600617 0.892156 O\n0.267248 0.291539 0.899383 O\n0.475709 0.607844 0.208461 O\n0.291539 0.892156 0.024291 O\n0.132136 0.024291 0.232752 O\n0.367864 0.267248 0.475709 O\n0.892156 0.367864 0.600617 O\n0.208461 0.232752 0.600617 O\n0.475709 0.367864 0.267248 O\n0.892156 0.024291 0.291539 O\n0.607844 0.899383 0.132136 O\n0.899383 0.132136 0.607844 O\n0.267248 0.475709 0.367864 O\n0.600617 0.208461 0.232752 O\n0.232752 0.600617 0.208461 O\n0.024291 0.291539 0.892156 O\n0.899383 0.267248 0.291539 O\n0.024291 0.232752 0.132136 O\n0.791539 0.767248 0.399383 O\n0.208461 0.475709 0.607844 O\n0.607844 0.208461 0.475709 O\n0.232752 0.132136 0.024291 O\n0.132136 0.607844 0.899383 O\n0.399383 0.107844 0.632136 O\n0.632136 0.399383 0.107844 O\n0.732752 0.708461 0.100617 O\n0.524291 0.392156 0.791539 O\n0.708461 0.107844 0.975709 O\n0.867864 0.975709 0.767248 O\n0.632136 0.732752 0.524291 O\n0.107844 0.632136 0.399383 O\n0.867864 0.392156 0.100617 O\n0.767248 0.867864 0.975709 O\n0.392156 0.791539 0.524291 O\n0.708461 0.100617 0.732752 O\n0.791539 0.524291 0.392156 O\n0.975709 0.767248 0.867864 O\n0.100617 0.732752 0.708461 O\n0.975709 0.708461 0.107844 O\n0.767248 0.399383 0.791539 O\n0.399383 0.791539 0.767248 O\n0.732752 0.524291 0.632136 O\n0.100617 0.867864 0.392156 O\n0.392156 0.100617 0.867864 O\n0.107844 0.975709 0.708461 O\n0.524291 0.632136 0.732752 O\n0.291539 0.899383 0.267248 O\n",
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{
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{
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{
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{
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"structure_string": "Mg6 Al1 Cd1 O8\n1.0\n8.708426 -0.000000 0.000000\n0.000000 4.399471 0.000000\n0.000000 0.000000 4.399471\nMg Al Cd O\n6 1 1 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254073 0.000000 0.500000 Mg\n0.745927 -0.000000 0.500000 Mg\n0.254073 0.500000 0.000000 Mg\n0.745927 0.500000 -0.000000 Mg\n-0.000000 -0.000000 0.000000 Al\n-0.000000 0.500000 0.500000 Cd\n0.232000 -0.000000 -0.000000 O\n0.768000 0.000000 0.000000 O\n0.269341 0.500000 0.500000 O\n0.730659 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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],
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"density_atomic": 0.09492473606598527,
"volume": 168.55459033225944,
"volume_molar": 6.34412167953126,
"formula_full": "Mg6 Al1 Cd1 O8",
"formula_reduced": "Mg6AlCdO8",
"formula_anonymous": "ABC6D8",
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"updated_at": "2021-11-28T01:38:30.768000Z",
"spacegroup": 123
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{
"id": "mp-39412",
"created_at": "2022-09-04T14:48:07.893354Z",
"structure_string": "Sr1 La1 Mn2 O6\n1.0\n-2.747305 2.747305 3.949063\n2.747305 -2.747305 3.949063\n2.747305 2.747305 -3.949063\nSr La Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 La\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.500000 0.000000 0.500000 O\n0.957633 0.957633 0.429607 O\n0.471973 0.042367 0.000000 O\n0.000000 0.500000 0.500000 O\n0.042367 0.471973 0.000000 O\n0.528027 0.528027 0.570393 O\n",
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"elements": [
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"density": 6.02233523827077,
"density_atomic": 0.08387493438060609,
"volume": 119.22513053330319,
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"formula_full": "Sr1 La1 Mn2 O6",
"formula_reduced": "SrLaMn2O6",
"formula_anonymous": "ABC2D6",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.806000Z",
"spacegroup": 121
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{
"id": "mp-865948",
"created_at": "2022-09-04T14:48:10.310639Z",
"structure_string": "Ti2 Re1 Rh1\n1.0\n0.000000 3.111770 3.111770\n3.111770 0.000000 3.111770\n3.111770 3.111770 0.000000\nTi Re Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Rh\n",
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"elements": [
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"chemical_system": "Re-Rh-Ti",
"density": 10.604352956601444,
"density_atomic": 0.06637545743089261,
"volume": 60.26323817300446,
"volume_molar": 9.072842573280953,
"formula_full": "Ti2 Re1 Rh1",
"formula_reduced": "Ti2ReRh",
"formula_anonymous": "ABC2",
"energy": -38.22919245,
"energy_per_atom": -9.5572981125,
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"energy_uncorrected": -38.22919245,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.299000Z",
"spacegroup": 225
}
]
}