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{
"id": "mp-1079880",
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{
"id": "mp-4426",
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"structure_string": "Li8 Se2 O10\n1.0\n2.917388 4.419631 0.000000\n-2.917388 4.419631 0.000000\n0.000000 1.119727 7.873814\nLi Se O\n8 2 10\ndirect\n0.637920 0.965077 0.646145 Li\n0.034923 0.362080 0.853855 Li\n0.432084 0.776975 0.056651 Li\n0.223025 0.567916 0.443349 Li\n0.567916 0.223025 0.943349 Li\n0.776975 0.432084 0.556651 Li\n0.362080 0.034923 0.353855 Li\n0.965077 0.637920 0.146145 Li\n0.172043 0.827957 0.750000 Se\n0.827957 0.172043 0.250000 Se\n0.994503 0.650271 0.660113 O\n0.349729 0.005497 0.839887 O\n0.128386 0.871614 0.250000 O\n0.871614 0.128386 0.750000 O\n0.589155 0.233012 0.426521 O\n0.766988 0.410845 0.073479 O\n0.410845 0.766988 0.573479 O\n0.233012 0.589155 0.926521 O\n0.650271 0.994503 0.160113 O\n0.005497 0.349729 0.339887 O\n",
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"volume": 203.04642644782223,
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"formula_full": "Li8 Se2 O10",
"formula_reduced": "Li4SeO5",
"formula_anonymous": "AB4C5",
"energy": -110.76148699,
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{
"id": "mp-1233561",
"created_at": "2022-09-04T14:39:31.433231Z",
"structure_string": "Mg1 Co4 P8 O28\n1.0\n6.459432 -0.022233 -2.244580\n-0.029396 8.077429 -0.006513\n0.042829 -0.007777 9.438136\nMg Co P O\n1 4 8 28\ndirect\n0.826932 0.382438 0.960264 Mg\n0.716500 0.774184 0.006454 Co\n0.715240 0.729060 0.499787 Co\n0.271497 0.270897 0.495450 Co\n0.283448 0.226694 0.997401 Co\n0.546231 0.091346 0.794803 P\n0.467952 0.918772 0.202251 P\n0.526399 0.408910 0.295765 P\n0.945935 0.963047 0.795947 P\n0.060191 0.465724 0.708753 P\n0.059186 0.041841 0.203016 P\n0.468731 0.582493 0.703293 P\n0.928472 0.526432 0.295503 P\n0.511668 0.581119 0.357555 O\n0.880015 0.565534 0.126351 O\n0.858718 0.944414 0.159208 O\n0.909323 0.675680 0.387888 O\n0.069820 0.400901 0.866696 O\n0.153298 0.059013 0.855275 O\n0.087008 0.324118 0.609689 O\n0.245223 0.599330 0.726359 O\n0.110626 0.100053 0.365158 O\n0.138604 0.442920 0.351432 O\n0.051802 0.187406 0.092449 O\n0.541520 0.238309 0.898882 O\n0.391753 0.095174 0.636148 O\n0.525860 0.920903 0.857505 O\n0.228611 0.906563 0.192825 O\n0.477028 0.412945 0.633749 O\n0.626388 0.580211 0.865029 O\n0.912341 0.895207 0.640483 O\n0.477917 0.265790 0.384396 O\n0.393835 0.404903 0.126843 O\n0.762582 0.382841 0.300360 O\n0.779011 0.110435 0.786674 O\n0.489053 0.089180 0.137463 O\n0.600082 0.908466 0.367425 O\n0.508802 0.775922 0.106315 O\n0.922474 0.832450 0.907575 O\n0.857947 0.557583 0.647018 O\n0.505309 0.727461 0.611707 O\n",
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"elements": [
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],
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"volume": 493.2099463041049,
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"formula_full": "Mg1 Co4 P8 O28",
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"updated_at": "2021-11-28T01:34:24.408000Z",
"spacegroup": 1
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{
"id": "mp-1019100",
"created_at": "2022-09-04T14:39:31.541180Z",
"structure_string": "Sm2 Fe2 Si2\n1.0\n4.037087 0.000000 0.000000\n0.000000 4.037087 0.000000\n0.000000 0.000000 6.776580\nSm Fe Si\n2 2 2\ndirect\n0.000000 0.500000 0.316129 Sm\n0.500000 0.000000 0.683871 Sm\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.830719 Si\n0.500000 0.000000 0.169281 Si\n",
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"formula_full": "Sm2 Fe2 Si2",
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"spacegroup": 129
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{
"id": "mp-1214078",
"created_at": "2022-09-04T14:39:31.573849Z",
"structure_string": "Ca4 Bi2 Br4 O3\n1.0\n4.064804 0.000000 0.000000\n0.000000 4.064804 0.000000\n0.000000 0.000000 32.914946\nCa Bi Br O\n4 2 4 3\ndirect\n0.500000 0.500000 0.241671 Ca\n0.500000 0.500000 0.758329 Ca\n0.500000 0.500000 0.635561 Ca\n0.500000 0.500000 0.364439 Ca\n0.500000 0.500000 0.063804 Bi\n0.500000 0.500000 0.936196 Bi\n0.500000 0.500000 0.443002 Br\n0.500000 0.500000 0.556998 Br\n0.500000 0.500000 0.841122 Br\n0.500000 0.500000 0.158878 Br\n0.500000 0.500000 0.302289 O\n0.500000 0.500000 0.697711 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ca4 Bi2 Br4 O3",
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{
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"structure_string": "Nb21 S8\n1.0\n-8.468338 8.468338 1.689690\n8.468338 -8.468338 1.689690\n8.468338 8.468338 -1.689690\nNb S\n21 8\ndirect\n0.278073 0.019886 0.297959 Nb\n0.615949 0.814592 0.430542 Nb\n0.185408 0.615949 0.801357 Nb\n0.814592 0.384051 0.198643 Nb\n0.384051 0.185408 0.569458 Nb\n0.808160 0.802255 0.610415 Nb\n0.197745 0.808160 0.005905 Nb\n0.802255 0.191840 0.994095 Nb\n0.191840 0.197745 0.389585 Nb\n0.548696 0.635058 0.183754 Nb\n0.364942 0.548696 0.913637 Nb\n0.635058 0.451304 0.086363 Nb\n0.451304 0.364942 0.816246 Nb\n0.980114 0.278073 0.258187 Nb\n0.019886 0.721927 0.741813 Nb\n0.721927 0.980114 0.702041 Nb\n0.081153 0.450233 0.531386 Nb\n0.549767 0.081153 0.630920 Nb\n0.450233 0.918847 0.369080 Nb\n0.918847 0.549767 0.468614 Nb\n0.000000 0.000000 0.000000 Nb\n0.212900 0.364384 0.577284 S\n0.635616 0.212900 0.848516 S\n0.364384 0.787100 0.151484 S\n0.787100 0.635616 0.422716 S\n0.137420 0.063925 0.201345 S\n0.936075 0.137420 0.073495 S\n0.063925 0.862580 0.926505 S\n0.862580 0.936075 0.798655 S\n",
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{
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"structure_string": "Eu8 Bi6\n1.0\n-4.984596 4.984596 4.984596\n4.984596 -4.984596 4.984596\n4.984596 4.984596 -4.984596\nEu Bi\n8 6\ndirect\n0.647047 0.500000 0.000000 Eu\n0.500000 0.000000 0.647047 Eu\n0.000000 0.647047 0.500000 Eu\n0.852953 0.852953 0.852953 Eu\n0.500000 0.000000 0.147047 Eu\n0.147047 0.500000 0.000000 Eu\n0.000000 0.147047 0.500000 Eu\n0.352953 0.352953 0.352953 Eu\n0.875000 0.250000 0.125000 Bi\n0.625000 0.750000 0.375000 Bi\n0.250000 0.125000 0.875000 Bi\n0.750000 0.375000 0.625000 Bi\n0.125000 0.875000 0.250000 Bi\n0.375000 0.625000 0.750000 Bi\n",
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"formula_full": "Eu8 Bi6",
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{
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"structure_string": "Pr1 Si2 Rh2\n1.0\n-2.061879 2.061879 5.122851\n2.061879 -2.061879 5.122851\n2.061879 2.061879 -5.122851\nPr Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.625290 0.625290 0.000000 Si\n0.374710 0.374710 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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{
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"elements": [
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],
"chemical_system": "Ge-H-Na-O-Zn",
"density": 3.350975916699305,
"density_atomic": 0.0882595318193694,
"volume": 1540.9100546594277,
"volume_molar": 6.823218564454682,
"formula_full": "Na16 Zn8 Ge16 H32 O64",
"formula_reduced": "Na2ZnGe2(HO2)4",
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"updated_at": "2021-11-28T01:34:25.486000Z",
"spacegroup": 60
},
{
"id": "mp-1227380",
"created_at": "2022-09-04T14:39:31.616661Z",
"structure_string": "Ca1 Y2 Te4\n1.0\n4.422032 0.000000 0.000000\n0.000000 7.543797 0.000000\n0.000000 2.379212 7.388848\nCa Y Te\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.759831 0.244902 Te\n0.000000 0.254051 0.237766 Te\n0.500000 0.240169 0.755098 Te\n0.000000 0.745949 0.762234 Te\n",
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"elements": [
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"formula_full": "Ca1 Y2 Te4",
"formula_reduced": "Ca(YTe2)2",
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"updated_at": "2021-11-28T01:34:26.683000Z",
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},
{
"id": "mp-757248",
"created_at": "2022-09-04T14:39:27.314523Z",
"structure_string": "Li8 Fe4 P4 O20\n1.0\n4.519192 0.000000 0.000000\n0.000000 9.074586 0.000000\n0.000000 0.000000 9.187278\nLi Fe P O\n8 4 4 20\ndirect\n0.586820 0.000000 0.001255 Li\n0.413180 0.000000 0.501255 Li\n0.007029 0.253694 0.001707 Li\n0.992971 0.253694 0.501707 Li\n0.006549 0.500000 0.260122 Li\n0.993451 0.500000 0.760122 Li\n0.007029 0.746306 0.001707 Li\n0.992971 0.746306 0.501707 Li\n0.966793 0.000000 0.284339 Fe\n0.033207 0.000000 0.784339 Fe\n0.447489 0.500000 0.997098 Fe\n0.552511 0.500000 0.497098 Fe\n0.502174 0.248532 0.247879 P\n0.497826 0.248532 0.747879 P\n0.502174 0.751468 0.247879 P\n0.497826 0.751468 0.747879 P\n0.831758 0.000000 0.469376 O\n0.168242 0.000000 0.969376 O\n0.721601 0.150356 0.160819 O\n0.278399 0.150356 0.660819 O\n0.283481 0.154691 0.338520 O\n0.716519 0.154691 0.838520 O\n0.311734 0.345734 0.145034 O\n0.688266 0.345734 0.645034 O\n0.694428 0.347547 0.348043 O\n0.305572 0.347547 0.848043 O\n0.153030 0.500000 0.492868 O\n0.846970 0.500000 0.992868 O\n0.305572 0.652453 0.848043 O\n0.694428 0.652453 0.348043 O\n0.311734 0.654266 0.145034 O\n0.688266 0.654266 0.645034 O\n0.283481 0.845309 0.338520 O\n0.716519 0.845309 0.838520 O\n0.278399 0.849644 0.660819 O\n0.721601 0.849644 0.160819 O\n",
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"formula_full": "Li8 Fe4 P4 O20",
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}
]
}