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{
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{
"id": "mp-569637",
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"structure_string": "La4 C2 Cl5\n1.0\n-1.989867 3.988346 8.772691\n1.989867 -3.988346 8.772691\n1.989867 3.988346 -8.772691\nLa C Cl\n4 2 5\ndirect\n0.328437 0.328437 0.000000 La\n0.713094 0.000000 0.713094 La\n0.671563 0.671563 0.000000 La\n0.286906 0.000000 0.286906 La\n0.459529 0.459529 0.000000 C\n0.540471 0.540471 0.000000 C\n0.604823 0.832552 0.772271 Cl\n0.395177 0.167448 0.227729 Cl\n0.060280 0.832552 0.227729 Cl\n0.000000 0.500000 0.500000 Cl\n0.939719 0.167448 0.772271 Cl\n",
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{
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"structure_string": "K2 Mg12 Cr2\n1.0\n5.270800 0.000000 0.000000\n0.000000 6.713352 0.000000\n0.000000 0.000000 11.448250\nK Mg Cr\n2 12 2\ndirect\n0.000000 0.000000 0.834884 K\n0.000000 0.500000 0.334884 K\n0.000000 0.247497 0.582977 Mg\n0.000000 0.752503 0.582977 Mg\n0.500000 0.227300 0.418194 Mg\n0.500000 0.772700 0.418194 Mg\n0.500000 0.000000 0.657038 Mg\n0.500000 0.000000 0.171386 Mg\n0.000000 0.747497 0.082977 Mg\n0.000000 0.252503 0.082977 Mg\n0.500000 0.727300 0.918194 Mg\n0.500000 0.272700 0.918194 Mg\n0.500000 0.500000 0.157038 Mg\n0.500000 0.500000 0.671386 Mg\n0.000000 0.000000 0.334353 Cr\n0.000000 0.500000 0.834353 Cr\n",
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{
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"created_at": "2022-09-04T14:41:55.117096Z",
"structure_string": "Eu2 Si2\n1.0\n2.296608 -5.548892 0.000000\n2.296608 5.548892 0.000000\n0.000000 0.000000 3.973539\nEu Si\n2 2\ndirect\n0.140379 0.859621 0.250000 Eu\n0.859621 0.140379 0.750000 Eu\n0.434278 0.565722 0.250000 Si\n0.565722 0.434278 0.750000 Si\n",
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"formula_full": "Eu2 Si2",
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},
{
"id": "mp-724995",
"created_at": "2022-09-04T14:41:45.933139Z",
"structure_string": "Li4 Br4 N4\n1.0\n6.937838 0.000000 0.000000\n0.000000 6.648338 0.000000\n0.000000 4.923376 6.586978\nLi Br N\n4 4 4\ndirect\n0.680140 0.526853 0.110299 Li\n0.819860 0.526853 0.610299 Li\n0.319860 0.473147 0.889701 Li\n0.180140 0.473147 0.389701 Li\n0.658215 0.301223 0.948803 Br\n0.841785 0.301223 0.448803 Br\n0.341785 0.698777 0.051197 Br\n0.158215 0.698777 0.551197 Br\n0.851808 0.857108 0.869200 N\n0.648192 0.857108 0.369200 N\n0.148192 0.142892 0.130800 N\n0.351808 0.142892 0.630800 N\n",
"nsites": 12,
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"formula_full": "Li4 Br4 N4",
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"spacegroup": 14
},
{
"id": "mp-1182162",
"created_at": "2022-09-04T14:45:56.577451Z",
"structure_string": "Ba2 Cd2 Cl8 O8\n1.0\n7.171624 0.000000 0.000000\n-1.629618 8.608228 0.000000\n-1.951551 -2.542344 8.202824\nBa Cd Cl O\n2 2 8 8\ndirect\n0.759051 0.239290 0.238792 Ba\n0.240949 0.760710 0.761208 Ba\n0.254854 0.427884 0.076660 Cd\n0.745146 0.572116 0.923340 Cd\n0.859192 0.300133 0.935585 Cl\n0.140808 0.699867 0.064415 Cl\n0.649645 0.552841 0.198483 Cl\n0.350355 0.447159 0.801517 Cl\n0.184844 0.447789 0.362467 Cl\n0.815156 0.552211 0.637533 Cl\n0.318054 0.130973 0.035736 Cl\n0.681946 0.869027 0.964264 Cl\n0.924962 0.133887 0.581891 O\n0.075038 0.866113 0.418109 O\n0.084927 0.962343 0.337401 O\n0.915073 0.037657 0.662599 O\n0.480649 0.206894 0.495239 O\n0.519351 0.793106 0.504761 O\n0.537899 0.853036 0.394538 O\n0.462101 0.146964 0.605462 O\n",
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"density": 2.987570685412538,
"density_atomic": 0.039494382594094414,
"volume": 506.4011306506813,
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"formula_full": "Ba2 Cd2 Cl8 O8",
"formula_reduced": "BaCd(ClO)4",
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"energy": -81.5004458,
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"updated_at": "2021-11-28T01:37:10.261000Z",
"spacegroup": 2
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{
"id": "mp-1216580",
"created_at": "2022-09-04T14:44:17.725933Z",
"structure_string": "U2 Sb4 Pd1\n1.0\n4.370720 0.000000 0.000000\n0.000000 4.370720 0.000000\n0.000000 0.000000 9.278301\nU Sb Pd\n2 4 1\ndirect\n0.500000 0.000000 0.762523 U\n0.000000 0.500000 0.237477 U\n0.500000 0.000000 0.166087 Sb\n0.000000 0.500000 0.833913 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Pd\n",
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"volume": 177.24517766930407,
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"formula_full": "U2 Sb4 Pd1",
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"spacegroup": 115
},
{
"id": "mp-27726",
"created_at": "2022-09-04T14:41:59.119833Z",
"structure_string": "S2 O4\n1.0\n3.249491 -3.493716 0.000000\n3.249491 3.493716 0.000000\n0.000000 0.000000 6.691266\nS O\n2 4\ndirect\n0.359902 0.640098 0.500000 S\n0.859902 0.140098 0.000000 S\n0.606453 0.671545 0.373521 O\n0.328455 0.393547 0.626479 O\n0.106453 0.171545 0.126479 O\n0.828455 0.893547 0.873521 O\n",
"nsites": 6,
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"elements": [
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"density": 1.4003950306506643,
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"volume": 151.92919187298403,
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"formula_full": "S2 O4",
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"energy": -37.19792191,
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"updated_at": "2021-11-28T01:35:31.517000Z",
"spacegroup": 41
},
{
"id": "mp-864685",
"created_at": "2022-09-04T14:43:39.641381Z",
"structure_string": "Nd2 In8 Pd1\n1.0\n4.735133 0.000000 0.000000\n0.000000 4.735133 0.000000\n0.000000 0.000000 12.422970\nNd In Pd\n2 8 1\ndirect\n0.500000 0.500000 0.309374 Nd\n0.500000 0.500000 0.690626 Nd\n0.000000 0.500000 0.123132 In\n0.500000 0.000000 0.123132 In\n0.000000 0.000000 0.308294 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.691706 In\n0.000000 0.500000 0.876868 In\n0.500000 0.000000 0.876868 In\n0.500000 0.500000 0.000000 Pd\n",
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{
"id": "mp-1208428",
"created_at": "2022-09-04T14:46:22.956624Z",
"structure_string": "Tb10 Ni4 Bi2\n1.0\n-3.856298 3.856298 6.811127\n3.856298 -3.856298 6.811127\n3.856298 3.856298 -6.811127\nTb Ni Bi\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.789837 0.289837 0.812556 Tb\n0.210163 0.710163 0.187444 Tb\n0.477281 0.977281 0.187444 Tb\n0.289837 0.477281 0.500000 Tb\n0.022719 0.210163 0.500000 Tb\n0.522719 0.022719 0.812556 Tb\n0.710163 0.522719 0.500000 Tb\n0.977281 0.789837 0.500000 Tb\n0.133072 0.633072 0.766144 Ni\n0.866928 0.366928 0.233856 Ni\n0.633072 0.866928 0.500000 Ni\n0.366928 0.133072 0.500000 Ni\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n",
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{
"id": "mp-1201406",
"created_at": "2022-09-04T14:40:37.135006Z",
"structure_string": "Cs4 Nb6 Cl14 O10\n1.0\n4.538568 8.860807 0.000000\n-4.538568 8.860807 0.000000\n0.000000 3.740274 10.704274\nCs Nb Cl O\n4 6 14 10\ndirect\n0.752845 0.841355 0.854588 Cs\n0.158645 0.247155 0.645412 Cs\n0.247155 0.158645 0.145412 Cs\n0.841355 0.752845 0.354588 Cs\n0.213354 0.791093 0.525841 Nb\n0.208907 0.786646 0.974159 Nb\n0.786646 0.208907 0.474159 Nb\n0.791093 0.213354 0.025841 Nb\n0.467314 0.532686 0.250000 Nb\n0.532686 0.467314 0.750000 Nb\n0.065231 0.646530 0.616127 Cl\n0.353470 0.934769 0.883873 Cl\n0.934769 0.353470 0.383873 Cl\n0.646530 0.065231 0.116127 Cl\n0.363262 0.931415 0.464232 Cl\n0.068585 0.636738 0.035768 Cl\n0.636738 0.068585 0.535768 Cl\n0.931415 0.363262 0.964232 Cl\n0.291318 0.421314 0.323031 Cl\n0.578686 0.708682 0.176969 Cl\n0.708682 0.578686 0.676969 Cl\n0.421314 0.291318 0.823031 Cl\n0.096564 0.903436 0.750000 Cl\n0.903436 0.096564 0.250000 Cl\n0.288863 0.712238 0.379104 O\n0.287762 0.711137 0.120896 O\n0.711137 0.287762 0.620896 O\n0.712238 0.288863 0.879104 O\n0.397408 0.603540 0.625811 O\n0.396460 0.602592 0.874189 O\n0.602592 0.396460 0.374189 O\n0.603540 0.397408 0.125811 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 34,
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{
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"created_at": "2022-09-04T14:44:51.806280Z",
"structure_string": "K2 Mg12 Cr2\n1.0\n5.309974 0.000000 0.000000\n0.000000 6.612122 0.000000\n0.000000 0.000000 11.539665\nK Mg Cr\n2 12 2\ndirect\n0.000000 0.500000 0.332096 K\n0.000000 0.000000 0.832096 K\n0.000000 0.258105 0.085145 Mg\n0.000000 0.741895 0.085145 Mg\n0.000000 0.000000 0.334286 Mg\n0.500000 0.763911 0.422503 Mg\n0.500000 0.236089 0.422503 Mg\n0.500000 0.000000 0.166940 Mg\n0.000000 0.758105 0.585145 Mg\n0.000000 0.241895 0.585145 Mg\n0.000000 0.500000 0.834286 Mg\n0.500000 0.263911 0.922503 Mg\n0.500000 0.736089 0.922503 Mg\n0.500000 0.500000 0.666940 Mg\n0.500000 0.500000 0.151383 Cr\n0.500000 0.000000 0.651383 Cr\n",
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{
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"structure_string": "Cu4 S2\n1.0\n2.964953 4.552951 0.000000\n-2.964953 4.552951 0.000000\n0.000000 0.055995 5.627616\nCu S\n4 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.317542 0.317542 0.244852 S\n0.682458 0.682458 0.755148 S\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -25.12345242,
"band_gap": 1.2158000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.143000Z",
"spacegroup": 12
}
]
}