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{
"id": "mp-1274324",
"created_at": "2022-09-04T14:39:41.753110Z",
"structure_string": "Li2 Mn6 O8\n1.0\n1.860663 2.560176 0.084702\n0.007092 0.009757 -6.285786\n-6.998642 5.086418 -0.000002\nLi Mn O\n2 6 8\ndirect\n0.499999 0.749998 0.746611 Li\n0.500000 0.249999 0.246684 Li\n0.499963 0.249983 0.752477 Mn\n0.001836 0.499493 0.498361 Mn\n0.998163 0.000540 0.498359 Mn\n0.500015 0.750015 0.252511 Mn\n0.001851 0.999102 0.998348 Mn\n0.998175 0.500872 0.998328 Mn\n0.075423 0.512726 0.249711 O\n0.075138 0.012612 0.749709 O\n0.924860 0.487389 0.749709 O\n0.924579 0.987275 0.249710 O\n0.500001 0.749999 0.020869 O\n0.500000 0.249999 0.520847 O\n0.499998 0.249999 0.983846 O\n0.500000 0.749997 0.483921 O\n",
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{
"id": "mp-558725",
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"structure_string": "Ba10 Ru4 Br4 O18\n1.0\n2.968308 -5.141260 0.000000\n2.968308 5.141260 0.000000\n0.000000 0.000000 25.928248\nBa Ru Br O\n10 4 4 18\ndirect\n0.333333 0.666667 0.913706 Ba\n0.666667 0.333333 0.413706 Ba\n0.666667 0.333333 0.086294 Ba\n0.333333 0.666667 0.173507 Ba\n0.666667 0.333333 0.673507 Ba\n0.333333 0.666667 0.326493 Ba\n0.666667 0.333333 0.826493 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.586294 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.805119 Ru\n0.000000 0.000000 0.305119 Ru\n0.000000 0.000000 0.694881 Ru\n0.000000 0.000000 0.194881 Ru\n0.333333 0.666667 0.454019 Br\n0.333333 0.666667 0.045981 Br\n0.666667 0.333333 0.545981 Br\n0.666667 0.333333 0.954019 Br\n0.159846 0.840154 0.657946 O\n0.680309 0.840154 0.842054 O\n0.159846 0.319691 0.657946 O\n0.849059 0.150941 0.750000 O\n0.301882 0.150941 0.750000 O\n0.150941 0.301882 0.250000 O\n0.150941 0.849059 0.250000 O\n0.698118 0.849059 0.250000 O\n0.840154 0.159846 0.342054 O\n0.319691 0.159846 0.157946 O\n0.849059 0.698118 0.750000 O\n0.840154 0.680309 0.157946 O\n0.319691 0.159846 0.342054 O\n0.840154 0.159846 0.157946 O\n0.159846 0.319691 0.842054 O\n0.840154 0.680309 0.342054 O\n0.680309 0.840154 0.657946 O\n0.159846 0.840154 0.842054 O\n",
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"elements": [
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"density": 5.004769074426473,
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"volume": 791.3738537392977,
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"formula_full": "Ba10 Ru4 Br4 O18",
"formula_reduced": "Ba5Ru2Br2O9",
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"updated_at": "2021-11-28T01:34:25.182000Z",
"spacegroup": 194
},
{
"id": "mp-768556",
"created_at": "2022-09-04T14:39:23.359262Z",
"structure_string": "Na6 B2 Sb2 P2 O14\n1.0\n6.951170 0.000000 0.000000\n0.000000 5.471954 0.000000\n0.000000 0.477577 9.306282\nNa B Sb P O\n6 2 2 2 14\ndirect\n0.250000 0.759512 0.929763 Na\n0.007952 0.249307 0.751824 Na\n0.492048 0.249307 0.751824 Na\n0.507952 0.750693 0.248176 Na\n0.992048 0.750693 0.248176 Na\n0.750000 0.240488 0.070237 Na\n0.750000 0.735950 0.933742 B\n0.250000 0.264050 0.066258 B\n0.750000 0.777972 0.654588 Sb\n0.250000 0.222028 0.345412 Sb\n0.250000 0.719297 0.599964 P\n0.750000 0.280703 0.400036 P\n0.250000 0.269911 0.923314 O\n0.750000 0.959557 0.845746 O\n0.750000 0.529115 0.848297 O\n0.073710 0.822680 0.683592 O\n0.426290 0.822680 0.683592 O\n0.250000 0.439390 0.609589 O\n0.750000 0.187821 0.562490 O\n0.250000 0.812179 0.437510 O\n0.750000 0.560610 0.390411 O\n0.573710 0.177320 0.316408 O\n0.926290 0.177320 0.316408 O\n0.250000 0.470885 0.151703 O\n0.250000 0.040443 0.154254 O\n0.750000 0.730089 0.076686 O\n",
"nsites": 26,
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"formula_full": "Na6 B2 Sb2 P2 O14",
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"energy": -172.28514728,
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"updated_at": "2021-11-28T01:34:25.183000Z",
"spacegroup": 11
},
{
"id": "mp-1215004",
"created_at": "2022-09-04T14:39:47.832547Z",
"structure_string": "Ag2 Bi4 W2 O16\n1.0\n-0.051486 0.000000 -8.287532\n-3.669263 -5.774913 3.492648\n-3.669263 5.774913 3.492648\nAg Bi W O\n2 4 2 16\ndirect\n0.601201 0.722149 0.722149 Ag\n0.398799 0.277851 0.277851 Ag\n0.990849 0.253793 0.253793 Bi\n0.009151 0.746207 0.746207 Bi\n0.500000 0.829688 0.170312 Bi\n0.500000 0.170312 0.829688 Bi\n0.000000 0.753771 0.246229 W\n0.000000 0.246229 0.753771 W\n0.849516 0.438389 0.163894 O\n0.150484 0.561611 0.836106 O\n0.150484 0.836106 0.561611 O\n0.849516 0.163894 0.438389 O\n0.744362 0.723313 0.199066 O\n0.255638 0.276687 0.800934 O\n0.255638 0.800934 0.276687 O\n0.744362 0.199066 0.723313 O\n0.863969 0.686561 0.930259 O\n0.136031 0.313439 0.069741 O\n0.136031 0.069741 0.313439 O\n0.863969 0.930259 0.686561 O\n0.652846 0.991390 0.991390 O\n0.347154 0.008610 0.008610 O\n0.730842 0.471490 0.471490 O\n0.269158 0.528510 0.528510 O\n",
"nsites": 24,
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"elements": [
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"Bi",
"W",
"O"
],
"chemical_system": "Ag-Bi-O-W",
"density": 7.874245257448344,
"density_atomic": 0.06793148853992373,
"volume": 353.2971309158795,
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"formula_full": "Ag2 Bi4 W2 O16",
"formula_reduced": "AgBi2WO8",
"formula_anonymous": "ABC2D8",
"energy": -159.83959518,
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"spacegroup": 12
},
{
"id": "mp-1228953",
"created_at": "2022-09-04T14:39:05.621749Z",
"structure_string": "Al4 Ga2 N6\n1.0\n1.577382 5.783143 0.000000\n-1.577382 5.783143 0.000000\n0.000000 1.911866 7.222200\nAl Ga N\n4 2 6\ndirect\n0.056189 0.056189 0.389080 Al\n0.111122 0.111122 0.776834 Al\n0.777511 0.777511 0.444756 Al\n0.445489 0.445489 0.112664 Al\n0.722310 0.722310 0.057920 Ga\n0.390370 0.390370 0.721742 Ga\n0.852293 0.852293 0.185126 N\n0.518718 0.518718 0.852724 N\n0.182136 0.182136 0.515322 N\n0.235195 0.235195 0.901408 N\n0.905310 0.905310 0.563996 N\n0.567993 0.567993 0.243229 N\n",
"nsites": 12,
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"elements": [
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"N"
],
"chemical_system": "Al-Ga-N",
"density": 4.176547961642124,
"density_atomic": 0.09107117241948609,
"volume": 131.7650764912346,
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"formula_full": "Al4 Ga2 N6",
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"formula_anonymous": "AB2C3",
"energy": -86.27258241999999,
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"updated_at": "2021-11-28T01:34:25.184000Z",
"spacegroup": 8
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{
"id": "mp-1391800",
"created_at": "2022-09-04T14:39:41.402445Z",
"structure_string": "Mg1 Mn1 F6\n1.0\n4.684569 -2.610240 0.000000\n4.684569 2.610240 0.000000\n3.230144 0.000000 4.280737\nMg Mn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.675121 0.848004 0.237120 F\n0.848004 0.237120 0.675121 F\n0.762880 0.324879 0.151996 F\n0.151996 0.762880 0.324879 F\n0.324879 0.151996 0.762880 F\n0.237120 0.675121 0.848004 F\n",
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],
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"density": 3.065016482557112,
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"volume": 104.6884145989494,
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"formula_full": "Mg1 Mn1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 148
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{
"id": "mp-606121",
"created_at": "2022-09-04T14:39:38.179357Z",
"structure_string": "Ce4 Bi10 Rh6\n1.0\n2.332441 -13.692382 0.000000\n2.332441 13.692382 0.000000\n0.000000 0.000000 7.577222\nCe Bi Rh\n4 10 6\ndirect\n0.474424 0.525576 0.240338 Ce\n0.170800 0.829200 0.273922 Ce\n0.829200 0.170800 0.773922 Ce\n0.525576 0.474424 0.740338 Ce\n0.404243 0.595757 0.615479 Bi\n0.289147 0.710853 0.490141 Bi\n0.710853 0.289147 0.990141 Bi\n0.121124 0.878876 0.748081 Bi\n0.295419 0.704581 0.061750 Bi\n0.953215 0.046785 0.908192 Bi\n0.704581 0.295419 0.561750 Bi\n0.878876 0.121124 0.248081 Bi\n0.046785 0.953215 0.408192 Bi\n0.595757 0.404243 0.115479 Bi\n0.776053 0.223947 0.279843 Rh\n0.603402 0.396598 0.492116 Rh\n0.049587 0.950413 0.025327 Rh\n0.223947 0.776053 0.779843 Rh\n0.950413 0.049587 0.525327 Rh\n0.396598 0.603402 0.992116 Rh\n",
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"formula_full": "Ce4 Bi10 Rh6",
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{
"id": "mp-758872",
"created_at": "2022-09-04T14:39:19.340954Z",
"structure_string": "Li6 Ti3 Mn9 O24\n1.0\n5.791807 0.000000 0.000000\n-0.041111 8.866537 0.000000\n-2.827721 -4.378374 9.036792\nLi Ti Mn O\n6 3 9 24\ndirect\n0.000000 0.500000 0.500000 Li\n0.655812 0.666417 0.333160 Li\n0.000000 0.000000 0.000000 Li\n0.830907 0.831069 0.162684 Li\n0.344188 0.333583 0.666840 Li\n0.169093 0.168931 0.837316 Li\n0.162296 0.166477 0.333420 Ti\n0.500000 0.500000 0.000000 Ti\n0.837704 0.833523 0.666580 Ti\n0.668097 0.167140 0.333373 Mn\n0.500000 0.000000 0.500000 Mn\n0.337259 0.337867 0.170781 Mn\n0.000000 0.000000 0.500000 Mn\n0.832371 0.329635 0.161350 Mn\n0.662741 0.662133 0.829219 Mn\n0.331903 0.832860 0.666627 Mn\n0.167629 0.670365 0.838650 Mn\n0.000000 0.500000 0.000000 Mn\n0.661288 0.410570 0.308282 O\n0.492561 0.209239 0.479772 O\n0.318781 0.077380 0.642385 O\n0.150374 0.384223 0.310943 O\n0.995534 0.253827 0.476949 O\n0.824618 0.050713 0.645626 O\n0.681219 0.922620 0.357615 O\n0.507439 0.790761 0.520228 O\n0.348341 0.126870 0.188214 O\n0.175382 0.949287 0.354374 O\n0.004466 0.746173 0.523051 O\n0.853090 0.079261 0.189141 O\n0.817696 0.578018 0.141784 O\n0.651659 0.873130 0.811786 O\n0.492689 0.717523 0.980234 O\n0.325509 0.548760 0.150577 O\n0.146910 0.920739 0.810859 O\n0.975918 0.744053 0.976364 O\n0.849626 0.615777 0.689057 O\n0.674491 0.451240 0.849423 O\n0.507311 0.282477 0.019766 O\n0.338712 0.589430 0.691718 O\n0.182304 0.421982 0.858216 O\n0.024082 0.255947 0.023636 O\n",
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"volume": 464.0688291101573,
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"formula_full": "Li6 Ti3 Mn9 O24",
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"spacegroup": 2
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{
"id": "mp-1038313",
"created_at": "2022-09-04T14:39:30.601057Z",
"structure_string": "Mg30 Mn1 Cu1 O32\n1.0\n8.526317 0.000000 0.000000\n0.000000 8.526317 0.000000\n0.000000 0.000000 8.538564\nMg Mn Cu O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251564 0.251564 0.000000 Mg\n0.251564 0.748436 0.000000 Mg\n0.748436 0.251564 0.000000 Mg\n0.748436 0.748436 0.000000 Mg\n0.250245 0.250245 0.500000 Mg\n0.250245 0.749755 0.500000 Mg\n0.749755 0.250245 0.500000 Mg\n0.749755 0.749755 0.500000 Mg\n0.000000 0.251098 0.250991 Mg\n0.000000 0.748902 0.250991 Mg\n0.500000 0.250852 0.249708 Mg\n0.500000 0.749148 0.249708 Mg\n0.000000 0.251098 0.749009 Mg\n0.000000 0.748902 0.749009 Mg\n0.500000 0.250852 0.750292 Mg\n0.500000 0.749148 0.750292 Mg\n0.251098 0.000000 0.250991 Mg\n0.250852 0.500000 0.249708 Mg\n0.748902 0.000000 0.250991 Mg\n0.749148 0.500000 0.249708 Mg\n0.251098 0.000000 0.749009 Mg\n0.250852 0.500000 0.750292 Mg\n0.748902 0.000000 0.749009 Mg\n0.749148 0.500000 0.750292 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.256499 O\n0.000000 0.500000 0.250674 O\n0.500000 0.000000 0.250674 O\n0.500000 0.500000 0.254724 O\n0.000000 0.000000 0.743501 O\n0.000000 0.500000 0.749326 O\n0.500000 0.000000 0.749326 O\n0.500000 0.500000 0.745276 O\n0.250054 0.250054 0.249539 O\n0.250054 0.749946 0.249539 O\n0.749946 0.250054 0.249539 O\n0.749946 0.749946 0.249539 O\n0.250054 0.250054 0.750461 O\n0.250054 0.749946 0.750461 O\n0.749946 0.250054 0.750461 O\n0.749946 0.749946 0.750461 O\n0.000000 0.256496 0.000000 O\n0.000000 0.743504 0.000000 O\n0.500000 0.248118 0.000000 O\n0.500000 0.751882 0.000000 O\n0.000000 0.250742 0.500000 O\n0.000000 0.749258 0.500000 O\n0.500000 0.249869 0.500000 O\n0.500000 0.750131 0.500000 O\n0.256496 0.000000 0.000000 O\n0.248118 0.500000 0.000000 O\n0.743504 0.000000 0.000000 O\n0.751882 0.500000 0.000000 O\n0.250742 0.000000 0.500000 O\n0.249869 0.500000 0.500000 O\n0.749258 0.000000 0.500000 O\n0.750131 0.500000 0.500000 O\n",
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