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{
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"results": [
{
"id": "mp-1174949",
"created_at": "2022-09-04T14:39:05.567106Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.190242 0.000000 0.000000\n-0.001153 5.736970 0.000000\n-2.357049 -1.433886 7.195697\nLi Mn Co O\n7 2 3 12\ndirect\n0.494267 0.248692 0.001288 Li\n0.154749 0.413030 0.654339 Li\n0.841983 0.586415 0.343810 Li\n0.500449 0.753413 0.006427 Li\n0.171901 0.913617 0.653640 Li\n0.841582 0.085472 0.343985 Li\n0.332439 0.834138 0.334126 Li\n0.998164 0.000827 0.003367 Mn\n0.002668 0.501256 0.004252 Mn\n0.659936 0.161380 0.655461 Co\n0.330898 0.333511 0.334483 Co\n0.657497 0.665529 0.655092 Co\n0.903656 0.286733 0.143505 O\n0.622485 0.459747 0.828888 O\n0.277432 0.608070 0.499248 O\n0.913216 0.786019 0.148684 O\n0.612762 0.957731 0.836478 O\n0.279628 0.141000 0.501082 O\n0.070409 0.212876 0.849327 O\n0.751716 0.375203 0.500494 O\n0.369362 0.528019 0.162776 O\n0.082799 0.714488 0.856647 O\n0.762570 0.879007 0.519035 O\n0.367432 0.053826 0.163565 O\n",
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"volume": 214.26096379835909,
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"formula_full": "Li7 Mn2 Co3 O12",
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"energy": -157.82877828,
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{
"id": "mp-6696",
"created_at": "2022-09-04T14:48:26.856638Z",
"structure_string": "K8 Ti8 P12 O48\n1.0\n10.032749 0.000000 0.000000\n0.000000 10.032749 0.000000\n0.000000 0.000000 10.032749\nK Ti P O\n8 8 12 48\ndirect\n0.930872 0.930872 0.930872 K\n0.430872 0.569128 0.069128 K\n0.569128 0.069128 0.430872 K\n0.069128 0.430872 0.569128 K\n0.704046 0.704046 0.704046 K\n0.795954 0.295954 0.204046 K\n0.295954 0.204046 0.795954 K\n0.204046 0.795954 0.295954 K\n0.412662 0.412662 0.412662 Ti\n0.587338 0.912662 0.087338 Ti\n0.912662 0.087338 0.587338 Ti\n0.087338 0.587338 0.912662 Ti\n0.858062 0.641938 0.358062 Ti\n0.641938 0.358062 0.858062 Ti\n0.358062 0.858062 0.641938 Ti\n0.141938 0.141938 0.141938 Ti\n0.373275 0.542152 0.726180 P\n0.873275 0.957848 0.273820 P\n0.626725 0.042152 0.773820 P\n0.957848 0.273820 0.873275 P\n0.773820 0.626725 0.042152 P\n0.273820 0.873275 0.957848 P\n0.542152 0.726180 0.373275 P\n0.726180 0.373275 0.542152 P\n0.042152 0.773820 0.626725 P\n0.457848 0.226180 0.126725 P\n0.226180 0.126725 0.457848 P\n0.126725 0.457848 0.226180 P\n0.240239 0.521749 0.801713 O\n0.740239 0.978251 0.198287 O\n0.759761 0.021749 0.698287 O\n0.978251 0.198287 0.740239 O\n0.698287 0.759761 0.021749 O\n0.198287 0.740239 0.978251 O\n0.521749 0.801713 0.240239 O\n0.801713 0.240239 0.521749 O\n0.021749 0.698287 0.759761 O\n0.478251 0.301713 0.259761 O\n0.301713 0.259761 0.478251 O\n0.259761 0.478251 0.301713 O\n0.352061 0.496787 0.580796 O\n0.852061 0.003213 0.419204 O\n0.647939 0.996787 0.919204 O\n0.003213 0.419204 0.852061 O\n0.919204 0.647939 0.996787 O\n0.419204 0.852061 0.003213 O\n0.701629 0.522745 0.954242 O\n0.496787 0.580796 0.352061 O\n0.996787 0.919204 0.647939 O\n0.503213 0.080796 0.147939 O\n0.080796 0.147939 0.503213 O\n0.147939 0.503213 0.080796 O\n0.477255 0.454242 0.798371 O\n0.977255 0.045758 0.201629 O\n0.522745 0.954242 0.701629 O\n0.045758 0.201629 0.977255 O\n0.080087 0.310627 0.231313 O\n0.231313 0.080087 0.310627 O\n0.310627 0.231313 0.080087 O\n0.189373 0.768687 0.580087 O\n0.731313 0.419913 0.689373 O\n0.689373 0.731313 0.419913 O\n0.268687 0.919913 0.810627 O\n0.768687 0.580087 0.189373 O\n0.810627 0.268687 0.919913 O\n0.580087 0.189373 0.768687 O\n0.919913 0.810627 0.268687 O\n0.419913 0.689373 0.731313 O\n0.022745 0.545758 0.298371 O\n0.298371 0.022745 0.545758 O\n0.545758 0.298371 0.022745 O\n0.954242 0.701629 0.522745 O\n0.798371 0.477255 0.454242 O\n0.454242 0.798371 0.477255 O\n0.201629 0.977255 0.045758 O\n0.580796 0.352061 0.496787 O\n",
"nsites": 76,
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"elements": [
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],
"chemical_system": "K-O-P-Ti",
"density": 3.017970245229039,
"density_atomic": 0.07525818682321918,
"volume": 1009.8569100332345,
"volume_molar": 8.001974289051045,
"formula_full": "K8 Ti8 P12 O48",
"formula_reduced": "K2Ti2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -600.136028,
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"updated_at": "2021-11-28T01:39:41.885000Z",
"spacegroup": 198
},
{
"id": "mp-1186497",
"created_at": "2022-09-04T14:48:26.878487Z",
"structure_string": "Pm3 Cr1\n1.0\n-2.410908 2.410908 5.016390\n2.410908 -2.410908 5.016390\n2.410908 2.410908 -5.016390\nPm Cr\n3 1\ndirect\n0.749999 0.249999 0.499999 Pm\n0.249999 0.749999 0.499999 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cr-Pm",
"density": 6.933651668558786,
"density_atomic": 0.034296312716508126,
"volume": 116.63061370660547,
"volume_molar": 17.559149316659088,
"formula_full": "Pm3 Cr1",
"formula_reduced": "Pm3Cr",
"formula_anonymous": "AB3",
"energy": -22.45812925,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:21.411000Z",
"spacegroup": 139
},
{
"id": "mp-567576",
"created_at": "2022-09-04T14:39:11.980243Z",
"structure_string": "Hf6 Fe6 Si12\n1.0\n-2.552995 3.822389 9.793386\n2.552995 -3.822389 9.793386\n2.552995 3.822389 -9.793386\nHf Fe Si\n6 6 12\ndirect\n0.871316 0.116170 0.755146 Hf\n0.146197 0.646197 0.500000 Hf\n0.361024 0.116170 0.244854 Hf\n0.853803 0.353803 0.500000 Hf\n0.638976 0.883830 0.755146 Hf\n0.128684 0.883830 0.244854 Hf\n0.000000 0.500000 0.000000 Fe\n0.253400 0.000000 0.253400 Fe\n0.500000 0.000000 0.000000 Fe\n0.746600 0.000000 0.746600 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.746429 0.246429 Si\n0.286464 0.786464 0.500000 Si\n0.781442 0.781442 0.000000 Si\n0.000000 0.740564 0.740564 Si\n0.500000 0.253571 0.753571 Si\n0.497630 0.344336 0.153294 Si\n0.218558 0.218558 0.000000 Si\n0.713536 0.213536 0.500000 Si\n0.000000 0.259436 0.259436 Si\n0.502370 0.655664 0.846706 Si\n0.191043 0.344336 0.846706 Si\n0.808957 0.655664 0.153294 Si\n",
"nsites": 24,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Hf-Si",
"density": 7.571427078661622,
"density_atomic": 0.06278176648679608,
"volume": 382.27659626378227,
"volume_molar": 9.592181133142445,
"formula_full": "Hf6 Fe6 Si12",
"formula_reduced": "HfFeSi2",
"formula_anonymous": "ABC2",
"energy": -181.35604706,
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"updated_at": "2021-11-28T01:34:34.086000Z",
"spacegroup": 71
},
{
"id": "mp-1208789",
"created_at": "2022-09-04T14:39:12.007380Z",
"structure_string": "Sr2 Pr2 Tl2 Cu3 O10\n1.0\n-1.976746 1.976746 17.793256\n1.976746 -1.976746 17.793256\n1.976746 1.976746 -17.793256\nSr Pr Tl Cu O\n2 2 2 3 10\ndirect\n0.353442 0.353442 0.000000 Sr\n0.646558 0.646558 0.000000 Sr\n0.450779 0.450779 0.000000 Pr\n0.549221 0.549221 0.000000 Pr\n0.218549 0.218549 0.000000 Tl\n0.781451 0.781451 0.000000 Tl\n0.094047 0.094047 0.000000 Cu\n0.905953 0.905953 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.589954 0.089954 0.500000 O\n0.410046 0.910046 0.500000 O\n0.089954 0.589954 0.500000 O\n0.910046 0.410046 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.280108 0.280108 0.000000 O\n0.719892 0.719892 0.000000 O\n0.157877 0.157877 0.000000 O\n0.842123 0.842123 0.000000 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"Pr",
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],
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"density": 7.263193203735407,
"density_atomic": 0.06831820468055767,
"volume": 278.1103527067232,
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"formula_full": "Sr2 Pr2 Tl2 Cu3 O10",
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"energy": -119.17175085,
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"updated_at": "2021-11-28T01:34:27.154000Z",
"spacegroup": 139
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{
"id": "mp-1217047",
"created_at": "2022-09-04T14:39:12.008039Z",
"structure_string": "Ti1 Al1 Cu2\n1.0\n2.868688 0.000000 0.000000\n0.000000 2.868688 0.000000\n0.000000 0.000000 6.708409\nTi Al Cu\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.233308 Cu\n0.500000 0.500000 0.766692 Cu\n",
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"density": 6.074162990592507,
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"formula_full": "Ti1 Al1 Cu2",
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"updated_at": "2021-11-28T01:34:29.712000Z",
"spacegroup": 123
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{
"id": "mp-1225014",
"created_at": "2022-09-04T14:39:12.011693Z",
"structure_string": "Ga4 Ge4 S16\n1.0\n-5.637676 5.701476 9.702407\n5.637676 -5.701476 9.702407\n5.637676 5.701476 -9.702407\nGa Ge S\n4 4 16\ndirect\n0.566002 0.097730 0.284163 Ga\n0.933998 0.218161 0.531729 Ga\n0.313567 0.281839 0.215837 Ga\n0.186433 0.402270 0.968271 Ga\n0.218222 0.934260 0.030725 Ge\n0.281778 0.312503 0.716038 Ge\n0.403535 0.187497 0.469275 Ge\n0.096465 0.565740 0.783962 Ge\n0.750000 0.038701 0.288701 S\n0.250000 0.461299 0.211299 S\n0.042848 0.750000 0.792848 S\n0.457152 0.250000 0.707152 S\n0.515108 0.265108 0.250000 S\n0.984892 0.234892 0.750000 S\n0.237771 0.987771 0.250000 S\n0.262229 0.512229 0.750000 S\n0.605412 0.161249 0.519848 S\n0.894588 0.414436 0.555837 S\n0.141401 0.085564 0.980152 S\n0.358599 0.338751 0.944163 S\n0.405468 0.891397 0.049061 S\n0.094532 0.143593 0.485929 S\n0.342336 0.356407 0.450939 S\n0.157664 0.608603 0.014071 S\n",
"nsites": 24,
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"volume": 1247.460760619726,
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"formula_full": "Ga4 Ge4 S16",
"formula_reduced": "GaGeS4",
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"energy": -110.59772537,
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"updated_at": "2021-11-28T01:34:36.231000Z",
"spacegroup": 24
},
{
"id": "mp-1221796",
"created_at": "2022-09-04T14:39:12.013142Z",
"structure_string": "Mn3 Cr3 O8\n1.0\n5.291114 -3.044483 0.000000\n5.291114 3.044483 0.000000\n3.539332 0.000000 4.973720\nMn Cr O\n3 3 8\ndirect\n0.624712 0.624712 0.624712 Mn\n0.375288 0.375288 0.375288 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.236308 0.236308 0.236308 O\n0.240099 0.788509 0.240099 O\n0.788509 0.240099 0.240099 O\n0.240099 0.240099 0.788509 O\n0.763692 0.763692 0.763692 O\n0.759901 0.211491 0.759901 O\n0.211491 0.759901 0.759901 O\n0.759901 0.759901 0.211491 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cr-Mn-O",
"density": 4.650799924588023,
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"volume": 160.24039262045932,
"volume_molar": 6.892787141414795,
"formula_full": "Mn3 Cr3 O8",
"formula_reduced": "Mn3Cr3O8",
"formula_anonymous": "A3B3C8",
"energy": -127.42161450999998,
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"spacegroup": 166
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{
"id": "mp-777153",
"created_at": "2022-09-04T14:39:05.580696Z",
"structure_string": "Li4 Fe4 Ni2 O12\n1.0\n2.523948 -4.373081 0.000000\n2.523948 4.373081 0.000000\n0.000000 0.000000 10.158643\nLi Fe Ni O\n4 4 2 12\ndirect\n0.158804 0.658804 0.250000 Li\n0.341196 0.841196 0.750000 Li\n0.658804 0.158804 0.250000 Li\n0.841196 0.341196 0.750000 Li\n0.335770 0.664230 0.000000 Fe\n0.164230 0.835770 0.500000 Fe\n0.835770 0.164230 0.500000 Fe\n0.664230 0.335770 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.144331 0.507392 0.604562 O\n0.855669 0.492608 0.395438 O\n0.007392 0.644331 0.895438 O\n0.355669 0.992608 0.104562 O\n0.648643 0.648643 0.098099 O\n0.851357 0.851357 0.598099 O\n0.148643 0.148643 0.401901 O\n0.492608 0.855669 0.395438 O\n0.351357 0.351357 0.901901 O\n0.644331 0.007392 0.895438 O\n0.992608 0.355669 0.104562 O\n0.507392 0.144331 0.604562 O\n",
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"elements": [
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"formula_full": "Li4 Fe4 Ni2 O12",
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{
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"elements": [
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],
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"formula_full": "Ni4 Sb12 Xe4 F92",
"formula_reduced": "NiSb3XeF23",
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"updated_at": "2021-11-28T01:39:13.939000Z",
"spacegroup": 14
},
{
"id": "mp-1078110",
"created_at": "2022-09-04T14:39:11.940165Z",
"structure_string": "Mn1 Ga2 S4\n1.0\n12.449112 -1.872445 0.000000\n12.449112 1.872445 0.000000\n12.167481 0.000000 3.230918\nMn Ga S\n1 2 4\ndirect\n0.234646 0.234646 0.234646 Mn\n0.999250 0.999250 0.999250 Ga\n0.764927 0.764927 0.764927 Ga\n0.878152 0.878152 0.878152 S\n0.123370 0.123370 0.123370 S\n0.300107 0.300107 0.300107 S\n0.703547 0.703547 0.703547 S\n",
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},
{
"id": "mp-35589",
"created_at": "2022-09-04T14:48:26.896635Z",
"structure_string": "Na3 U1 F7\n1.0\n3.935805 4.022130 0.000000\n-3.935805 4.022130 0.000000\n0.000000 3.818945 5.405134\nNa U F\n3 1 7\ndirect\n0.223891 0.759762 0.516499 Na\n0.501768 0.501768 0.963213 Na\n0.759762 0.223891 0.516499 Na\n0.036827 0.036827 0.980694 U\n0.836434 0.836434 0.846607 F\n0.368365 0.895551 0.749857 F\n0.064187 0.652097 0.244285 F\n0.895551 0.368365 0.749857 F\n0.389487 0.389487 0.708198 F\n0.652097 0.064187 0.244285 F\n0.146630 0.146630 0.230007 F\n",
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}
]
}