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{
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{
"id": "mp-1190480",
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"structure_string": "Lu1 H9 C5 N2 O8\n1.0\n-2.098012 0.000000 6.191340\n-5.584184 -3.606321 0.000000\n5.584184 -3.606321 0.000000\nLu H C N O\n1 9 5 2 8\ndirect\n0.000000 0.817338 0.817338 Lu\n0.414162 0.456696 0.010828 H\n0.585838 0.010828 0.456696 H\n0.536042 0.554591 0.300142 H\n0.463958 0.300142 0.554591 H\n0.822833 0.275590 0.261980 H\n0.177167 0.261980 0.275590 H\n0.873317 0.286144 0.657614 H\n0.126683 0.657614 0.286144 H\n0.500000 0.903768 0.903768 H\n0.708947 0.279348 0.106890 C\n0.291053 0.106890 0.279348 C\n0.035708 0.291070 0.764963 C\n0.964292 0.764963 0.291070 C\n0.500000 0.751481 0.751481 C\n0.540699 0.444736 0.139234 N\n0.459301 0.139234 0.444736 N\n0.742169 0.135286 0.918662 O\n0.257831 0.918662 0.135286 O\n0.329286 0.665882 0.672584 O\n0.670714 0.672584 0.665882 O\n0.117862 0.462883 0.811569 O\n0.882138 0.811569 0.462883 O\n0.126447 0.131770 0.832150 O\n0.873553 0.832150 0.131770 O\n",
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"formula_full": "Lu1 H9 C5 N2 O8",
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{
"id": "mp-76",
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"structure_string": "Sr1\n1.0\n0.000000 3.011265 3.011265\n3.011265 0.000000 3.011265\n3.011265 3.011265 0.000000\nSr\n1\ndirect\n0.000000 0.000000 0.000000 Sr\n",
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"updated_at": "2021-11-28T01:35:36.655000Z",
"spacegroup": 225
},
{
"id": "mp-754233",
"created_at": "2022-09-04T14:41:29.188259Z",
"structure_string": "Li20 Cr4 O20\n1.0\n-0.000199 4.105516 0.000303\n-4.710099 2.052729 -0.022473\n2.016449 -0.001139 21.502362\nLi Cr O\n20 4 20\ndirect\n0.883802 0.268512 0.128549 Li\n0.383670 0.268001 0.628559 Li\n0.133622 0.768730 0.878562 Li\n0.633785 0.768083 0.378568 Li\n0.464622 0.067915 0.218924 Li\n0.964756 0.067859 0.718877 Li\n0.714661 0.568182 0.968908 Li\n0.214544 0.567309 0.468931 Li\n0.264319 0.469049 0.038150 Li\n0.764154 0.468277 0.538184 Li\n0.514342 0.968934 0.788155 Li\n0.014209 0.968845 0.288172 Li\n0.611513 0.769594 0.088070 Li\n0.111448 0.768896 0.588091 Li\n0.861548 0.269542 0.838044 Li\n0.361450 0.269226 0.338110 Li\n0.112460 0.767428 0.169024 Li\n0.612501 0.767169 0.669058 Li\n0.362484 0.267627 0.919012 Li\n0.862398 0.266852 0.419042 Li\n0.419926 0.017708 0.503571 Cr\n0.171100 0.518474 0.753593 Cr\n0.920155 0.018603 0.003542 Cr\n0.670204 0.518375 0.253574 Cr\n0.510504 0.018639 0.003594 O\n0.010231 0.017762 0.503560 O\n0.761769 0.518436 0.753580 O\n0.260874 0.518392 0.253562 O\n0.933394 0.155742 0.211939 O\n0.433944 0.155604 0.711941 O\n0.183369 0.656063 0.961967 O\n0.683158 0.655233 0.461974 O\n0.820875 0.381236 0.045138 O\n0.320558 0.380433 0.545142 O\n0.071177 0.881263 0.795145 O\n0.570864 0.880955 0.295152 O\n0.075234 0.866205 0.080621 O\n0.575064 0.865472 0.580623 O\n0.325707 0.366016 0.830667 O\n0.825190 0.365836 0.330643 O\n0.672714 0.670823 0.176470 O\n0.173180 0.670761 0.676450 O\n0.922836 0.170983 0.926502 O\n0.422642 0.170186 0.426508 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Cr-Li-O",
"density": 2.664162036013421,
"density_atomic": 0.10587016092716117,
"volume": 415.6034109579947,
"volume_molar": 5.688232366193569,
"formula_full": "Li20 Cr4 O20",
"formula_reduced": "Li5CrO5",
"formula_anonymous": "AB5C5",
"energy": -267.24652257,
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"updated_at": "2021-11-28T01:35:09.682000Z",
"spacegroup": 5
},
{
"id": "mp-781997",
"created_at": "2022-09-04T14:42:07.824975Z",
"structure_string": "Sm2 H20 S6 N6 O22\n1.0\n7.924629 0.000000 0.000000\n-0.386009 9.168038 0.000000\n-0.825675 -4.306471 8.144022\nSm H S N O\n2 20 6 6 22\ndirect\n0.217745 0.381973 0.219964 Sm\n0.782255 0.618027 0.780036 Sm\n0.128419 0.964685 0.326897 H\n0.141373 0.246366 0.625728 H\n0.200972 0.448872 0.745404 H\n0.320482 0.327534 0.884979 H\n0.323283 0.896608 0.323532 H\n0.367216 0.788501 0.785747 H\n0.270926 0.029493 0.144802 H\n0.293674 0.035912 0.974955 H\n0.399881 0.882072 0.672106 H\n0.494859 0.339273 0.995560 H\n0.505141 0.660727 0.004440 H\n0.600119 0.117928 0.327894 H\n0.706326 0.964088 0.025045 H\n0.729074 0.970507 0.855198 H\n0.632784 0.211499 0.214253 H\n0.676717 0.103392 0.676468 H\n0.679518 0.672466 0.115021 H\n0.799028 0.551128 0.254596 H\n0.858627 0.753634 0.374272 H\n0.871581 0.035315 0.673103 H\n0.134747 0.762117 0.619131 S\n0.145100 0.721219 0.104467 S\n0.399068 0.322327 0.584349 S\n0.600932 0.677673 0.415651 S\n0.854900 0.278781 0.895533 S\n0.865253 0.237883 0.380869 S\n0.241598 0.332779 0.696347 N\n0.220709 0.907890 0.253397 N\n0.315016 0.861855 0.740503 N\n0.684984 0.138145 0.259497 N\n0.779291 0.092110 0.746603 N\n0.758402 0.667221 0.303653 N\n0.020891 0.252139 0.959053 O\n0.034937 0.729821 0.730260 O\n0.063540 0.874262 0.564164 O\n0.125399 0.607000 0.175470 O\n0.173068 0.605262 0.483509 O\n0.270597 0.673693 0.988011 O\n0.370203 0.335679 0.991764 O\n0.326070 0.297958 0.421866 O\n0.297850 0.102806 0.095145 O\n0.497273 0.484878 0.681702 O\n0.489458 0.182901 0.570631 O\n0.510542 0.817099 0.429369 O\n0.502727 0.515122 0.318298 O\n0.702150 0.897194 0.904855 O\n0.673930 0.702042 0.578134 O\n0.629797 0.664321 0.008236 O\n0.729403 0.326307 0.011989 O\n0.826932 0.394738 0.516491 O\n0.874601 0.393000 0.824530 O\n0.936460 0.125738 0.435836 O\n0.965063 0.270179 0.269740 O\n0.979109 0.747861 0.040947 O\n",
"nsites": 56,
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"elements": [
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"H",
"S",
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"O"
],
"chemical_system": "H-N-O-S-Sm",
"density": 2.6641358985614154,
"density_atomic": 0.09464414336029063,
"volume": 591.6900720081496,
"volume_molar": 6.3629301784421655,
"formula_full": "Sm2 H20 S6 N6 O22",
"formula_reduced": "SmH10S3N3O11",
"formula_anonymous": "AB3C3D10E11",
"energy": -342.55732857,
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"updated_at": "2021-11-28T01:35:39.285000Z",
"spacegroup": 2
},
{
"id": "mp-16282",
"created_at": "2022-09-04T14:39:43.232183Z",
"structure_string": "K2 Na4 Li6 Cr4 Si24 O60\n1.0\n5.085375 -8.808129 0.000000\n5.085375 8.808129 0.000000\n0.000000 0.000000 14.289533\nK Na Li Cr Si O\n2 4 6 4 24 60\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.333333 0.666667 0.500000 Na\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.250000 Li\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.250000 Cr\n0.356523 0.121137 0.387725 Si\n0.764614 0.643477 0.612275 Si\n0.356523 0.121137 0.612275 Si\n0.643477 0.764614 0.887725 Si\n0.121137 0.356523 0.887725 Si\n0.878863 0.643477 0.887725 Si\n0.356523 0.235386 0.887725 Si\n0.235386 0.878863 0.887725 Si\n0.764614 0.643477 0.387725 Si\n0.764614 0.121137 0.887725 Si\n0.878863 0.235386 0.387725 Si\n0.121137 0.764614 0.387725 Si\n0.235386 0.878863 0.112275 Si\n0.878863 0.235386 0.612275 Si\n0.643477 0.878863 0.387725 Si\n0.356523 0.235386 0.112275 Si\n0.878863 0.643477 0.112275 Si\n0.121137 0.356523 0.112275 Si\n0.643477 0.764614 0.112275 Si\n0.764614 0.121137 0.112275 Si\n0.121137 0.764614 0.612275 Si\n0.643477 0.878863 0.612275 Si\n0.235386 0.356523 0.612275 Si\n0.235386 0.356523 0.387725 Si\n0.141102 0.740093 0.500000 O\n0.492488 0.657425 0.829777 O\n0.164937 0.507512 0.829777 O\n0.835063 0.492488 0.829777 O\n0.342575 0.507512 0.670223 O\n0.657425 0.492488 0.670223 O\n0.657425 0.164937 0.829777 O\n0.835063 0.342575 0.670223 O\n0.164937 0.657425 0.670223 O\n0.492488 0.835063 0.670223 O\n0.507512 0.342575 0.829777 O\n0.342575 0.835063 0.829777 O\n0.657425 0.492488 0.329777 O\n0.507512 0.164937 0.329777 O\n0.835063 0.342575 0.329777 O\n0.164937 0.657425 0.329777 O\n0.342575 0.835063 0.170223 O\n0.342575 0.507512 0.329777 O\n0.492488 0.835063 0.329777 O\n0.507512 0.342575 0.170223 O\n0.835063 0.492488 0.170223 O\n0.164937 0.507512 0.170223 O\n0.492488 0.657425 0.170223 O\n0.657425 0.164937 0.170223 O\n0.276273 0.053321 0.864607 O\n0.723727 0.777048 0.635393 O\n0.222952 0.946679 0.635393 O\n0.777048 0.053321 0.635393 O\n0.946679 0.222952 0.864607 O\n0.946679 0.723727 0.635393 O\n0.276273 0.222952 0.635393 O\n0.723727 0.946679 0.864607 O\n0.222952 0.276273 0.864607 O\n0.777048 0.723727 0.864607 O\n0.740093 0.141102 0.000000 O\n0.598991 0.740093 0.000000 O\n0.141102 0.401009 0.000000 O\n0.858898 0.598991 0.000000 O\n0.401009 0.259907 0.000000 O\n0.598991 0.858898 0.500000 O\n0.259907 0.401009 0.500000 O\n0.259907 0.858898 0.000000 O\n0.507512 0.164937 0.670223 O\n0.858898 0.259907 0.500000 O\n0.401009 0.141102 0.500000 O\n0.740093 0.598991 0.500000 O\n0.946679 0.222952 0.135393 O\n0.723727 0.946679 0.135393 O\n0.222952 0.276273 0.135393 O\n0.777048 0.723727 0.135393 O\n0.276273 0.053321 0.135393 O\n0.723727 0.777048 0.364607 O\n0.053321 0.276273 0.364607 O\n0.053321 0.777048 0.135393 O\n0.222952 0.946679 0.364607 O\n0.777048 0.053321 0.364607 O\n0.276273 0.222952 0.364607 O\n0.946679 0.723727 0.364607 O\n0.053321 0.777048 0.864607 O\n0.053321 0.276273 0.635393 O\n",
"nsites": 100,
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"elements": [
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"volume": 1280.1317866774189,
"volume_molar": 7.70913381072171,
"formula_full": "K2 Na4 Li6 Cr4 Si24 O60",
"formula_reduced": "KNa2Li3Cr2(Si2O5)6",
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"energy": -787.98947757,
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"updated_at": "2021-11-28T01:34:30.076000Z",
"spacegroup": 192
},
{
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},
{
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}
]
}