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{
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"results": [
{
"id": "mp-1209189",
"created_at": "2022-09-04T14:39:16.398127Z",
"structure_string": "Rb4 Sr8 Br20\n1.0\n8.484414 0.000000 0.000000\n0.000000 9.553685 0.000000\n0.000000 0.048814 13.624000\nRb Sr Br\n4 8 20\ndirect\n0.460726 0.494385 0.828856 Rb\n0.539274 0.505615 0.171144 Rb\n0.960726 0.505615 0.671144 Rb\n0.039274 0.494385 0.328856 Rb\n0.478855 0.998845 0.821723 Sr\n0.521145 0.001155 0.178277 Sr\n0.978855 0.001155 0.678277 Sr\n0.021145 0.998845 0.321723 Sr\n0.434388 0.754810 0.505468 Sr\n0.565612 0.245190 0.494532 Sr\n0.934388 0.245190 0.994532 Sr\n0.065612 0.754810 0.005468 Sr\n0.334776 0.466391 0.585983 Br\n0.665224 0.533609 0.414017 Br\n0.834776 0.533609 0.914017 Br\n0.165224 0.466391 0.085983 Br\n0.667301 0.786633 0.682454 Br\n0.332699 0.213367 0.317546 Br\n0.167301 0.213367 0.817546 Br\n0.832699 0.786633 0.182454 Br\n0.193617 0.776132 0.787852 Br\n0.806383 0.223868 0.212148 Br\n0.693617 0.223868 0.712148 Br\n0.306383 0.776132 0.287852 Br\n0.049770 0.787588 0.503656 Br\n0.950230 0.212412 0.496344 Br\n0.549770 0.212412 0.996344 Br\n0.450230 0.787588 0.003656 Br\n0.840779 0.960559 0.897456 Br\n0.159221 0.039441 0.102544 Br\n0.340779 0.039441 0.602544 Br\n0.659221 0.960559 0.397456 Br\n",
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},
{
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"structure_string": "Pm1\n1.0\n0.000000 2.584081 2.584081\n2.584081 0.000000 2.584081\n2.584081 2.584081 0.000000\nPm\n1\ndirect\n0.000000 0.000000 0.000000 Pm\n",
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"updated_at": "2021-11-28T01:35:25.603000Z",
"spacegroup": 225
},
{
"id": "mp-1186530",
"created_at": "2022-09-04T14:40:41.859349Z",
"structure_string": "Pm3 Sm1\n1.0\n5.168314 0.000000 0.000000\n0.000000 5.168314 0.000000\n0.000000 0.000000 5.168314\nPm Sm\n3 1\ndirect\n0.000000 0.500000 0.500000 Pm\n0.500000 0.000000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Sm\n",
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"volume": 138.05326230767133,
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"formula_full": "Pm3 Sm1",
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"energy": -18.92935057,
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"updated_at": "2021-11-28T01:35:05.050000Z",
"spacegroup": 221
},
{
"id": "mp-976418",
"created_at": "2022-09-04T14:42:18.131697Z",
"structure_string": "Nd3 Ho1\n1.0\n-2.588391 2.588391 5.151812\n2.588391 -2.588391 5.151812\n2.588391 2.588391 -5.151812\nNd Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Ho\n",
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"density": 7.188211616439546,
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"volume": 138.06378007718706,
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"formula_full": "Nd3 Ho1",
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"spacegroup": 139
},
{
"id": "mp-1183122",
"created_at": "2022-09-04T14:39:13.061162Z",
"structure_string": "Ac6 Si2\n1.0\n3.792520 -6.568837 0.000000\n3.792520 6.568837 0.000000\n0.000000 0.000000 5.542074\nAc Si\n6 2\ndirect\n0.181184 0.362367 0.250000 Ac\n0.637633 0.818816 0.250000 Ac\n0.181184 0.818816 0.250000 Ac\n0.818816 0.637633 0.750000 Ac\n0.362367 0.181184 0.750000 Ac\n0.818816 0.181184 0.750000 Ac\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
"nsites": 8,
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"elements": [
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"density": 8.528232203376154,
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"volume": 276.1332351723397,
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"formula_full": "Ac6 Si2",
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"updated_at": "2021-11-28T01:34:27.484000Z",
"spacegroup": 194
},
{
"id": "mp-1213093",
"created_at": "2022-09-04T14:44:26.497163Z",
"structure_string": "Ho4 P8 O8\n1.0\n-4.787821 4.787821 7.529323\n4.787821 -4.787821 7.529323\n4.787821 4.787821 -7.529323\nHo P O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Ho\n0.375000 0.125000 0.250000 Ho\n0.875000 0.625000 0.750000 Ho\n0.875000 0.125000 0.250000 Ho\n0.664438 0.304843 0.359595 P\n0.945248 0.304843 0.640405 P\n0.054843 0.195248 0.140405 P\n0.804752 0.945157 0.859595 P\n0.085562 0.945157 0.140405 P\n0.054843 0.914438 0.859595 P\n0.695157 0.054752 0.359595 P\n0.695157 0.335562 0.640405 P\n0.472848 0.268192 0.204656 O\n0.063536 0.268192 0.795344 O\n0.018192 0.313536 0.295344 O\n0.686464 0.981808 0.704656 O\n0.277152 0.981808 0.295344 O\n0.018192 0.722848 0.704656 O\n0.731808 0.936464 0.204656 O\n0.731808 0.527152 0.795344 O\n",
"nsites": 20,
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"elements": [
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"density": 2.490635812713442,
"density_atomic": 0.028969317624576177,
"volume": 690.3856093259498,
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"formula_full": "Ho4 P8 O8",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:36:38.145000Z",
"spacegroup": 141
},
{
"id": "mp-1017090",
"created_at": "2022-09-04T14:43:41.639530Z",
"structure_string": "Cs2 Ba2 Mg12\n1.0\n5.164320 0.000000 0.000000\n0.000000 7.200972 0.000000\n0.000000 0.000000 14.852260\nCs Ba Mg\n2 2 12\ndirect\n0.500000 0.000000 0.182032 Cs\n0.500000 0.500000 0.682032 Cs\n0.500000 0.500000 0.171357 Ba\n0.500000 0.000000 0.671357 Ba\n0.500000 0.259442 0.421955 Mg\n0.500000 0.740558 0.421955 Mg\n0.000000 0.738887 0.036070 Mg\n0.000000 0.261113 0.036070 Mg\n0.000000 0.000000 0.368209 Mg\n0.000000 0.500000 0.362348 Mg\n0.500000 0.759442 0.921955 Mg\n0.500000 0.240558 0.921955 Mg\n0.000000 0.238887 0.536070 Mg\n0.000000 0.761113 0.536070 Mg\n0.000000 0.500000 0.868209 Mg\n0.000000 0.000000 0.862348 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg"
],
"chemical_system": "Ba-Cs-Mg",
"density": 2.5017321331390794,
"density_atomic": 0.028968310860036078,
"volume": 552.327682387349,
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"formula_full": "Cs2 Ba2 Mg12",
"formula_reduced": "CsBaMg6",
"formula_anonymous": "ABC6",
"energy": -21.56570098,
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"spacegroup": 38
},
{
"id": "mp-1219705",
"created_at": "2022-09-04T14:39:42.579504Z",
"structure_string": "Pr1 Y1\n1.0\n1.830559 -3.170622 0.000000\n1.830559 3.170622 0.000000\n0.000000 0.000000 5.947929\nPr Y\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.500000 Y\n",
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"updated_at": "2021-11-28T01:34:25.063000Z",
"spacegroup": 187
},
{
"id": "mp-610738",
"created_at": "2022-09-04T14:40:43.535928Z",
"structure_string": "Zr2 In4 Br12\n1.0\n7.544078 0.000000 0.000000\n0.000000 7.544078 0.000000\n0.000000 0.000000 10.918416\nZr In Br\n2 4 12\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.500000 0.000000 0.750000 In\n0.500000 0.000000 0.250000 In\n0.796497 0.713048 0.500000 Br\n0.213048 0.296497 0.000000 Br\n0.500000 0.500000 0.757271 Br\n0.286952 0.796497 0.500000 Br\n0.000000 0.000000 0.257271 Br\n0.786952 0.703503 0.000000 Br\n0.703503 0.213048 0.000000 Br\n0.296497 0.786952 0.000000 Br\n0.000000 0.000000 0.742729 Br\n0.203503 0.286952 0.500000 Br\n0.500000 0.500000 0.242729 Br\n0.713048 0.203503 0.500000 Br\n",
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{
"id": "mp-680836",
"created_at": "2022-09-04T14:45:17.077470Z",
"structure_string": "Ta8 Te18 I8 O2\n1.0\n3.139944 11.298494 0.000000\n-3.139944 11.298494 0.000000\n0.000000 10.981274 17.517307\nTa Te I O\n8 18 8 2\ndirect\n0.774645 0.374357 0.762910 Ta\n0.625643 0.225355 0.737090 Ta\n0.873318 0.997588 0.861469 Ta\n0.002412 0.126682 0.638531 Ta\n0.374357 0.774645 0.262910 Ta\n0.225355 0.625643 0.237090 Ta\n0.126682 0.002412 0.138531 Ta\n0.997588 0.873318 0.361469 Ta\n0.383539 0.657725 0.072895 Te\n0.178207 0.177633 0.666556 Te\n0.060253 0.057041 0.872800 Te\n0.535076 0.803588 0.098927 Te\n0.057041 0.060253 0.372800 Te\n0.464924 0.196412 0.901073 Te\n0.341052 0.658948 0.750000 Te\n0.803588 0.535076 0.598927 Te\n0.177633 0.178207 0.166556 Te\n0.822367 0.821793 0.833444 Te\n0.616461 0.342275 0.927105 Te\n0.658948 0.341052 0.250000 Te\n0.342275 0.616461 0.427105 Te\n0.821793 0.822367 0.333444 Te\n0.939747 0.942959 0.127200 Te\n0.657725 0.383539 0.572895 Te\n0.196412 0.464924 0.401073 Te\n0.942959 0.939747 0.627200 Te\n0.618055 0.721841 0.778877 I\n0.941995 0.336263 0.008246 I\n0.381945 0.278159 0.221123 I\n0.663737 0.058005 0.491754 I\n0.058005 0.663737 0.991754 I\n0.721841 0.618055 0.278877 I\n0.278159 0.381945 0.721123 I\n0.336263 0.941995 0.508246 I\n0.885731 0.114269 0.750000 O\n0.114269 0.885731 0.250000 O\n",
"nsites": 36,
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"elements": [
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"volume": 1242.9103339148721,
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"energy": -204.10414944,
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{
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"created_at": "2022-09-04T14:48:24.128887Z",
"structure_string": "Ca20 Rh4\n1.0\n6.794716 0.000000 0.000000\n0.000000 7.557973 0.000000\n0.000000 0.000000 16.135423\nCa Rh\n20 4\ndirect\n0.355863 0.308031 0.065885 Ca\n0.644137 0.691969 0.934115 Ca\n0.855863 0.191969 0.934115 Ca\n0.644137 0.691969 0.565885 Ca\n0.144137 0.808031 0.065885 Ca\n0.355863 0.308031 0.434115 Ca\n0.144137 0.808031 0.434115 Ca\n0.855863 0.191969 0.565885 Ca\n0.155160 0.093274 0.250000 Ca\n0.844840 0.906726 0.750000 Ca\n0.655160 0.406726 0.750000 Ca\n0.344840 0.593274 0.250000 Ca\n0.322847 0.034035 0.645869 Ca\n0.677153 0.965965 0.354131 Ca\n0.822847 0.465965 0.354131 Ca\n0.677153 0.965965 0.145869 Ca\n0.177153 0.534035 0.645869 Ca\n0.322847 0.034035 0.854131 Ca\n0.177153 0.534035 0.854131 Ca\n0.822847 0.465965 0.145869 Ca\n0.536639 0.260705 0.250000 Rh\n0.463361 0.739295 0.750000 Rh\n0.036639 0.239295 0.750000 Rh\n0.963361 0.760705 0.250000 Rh\n",
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{
"id": "mp-731306",
"created_at": "2022-09-04T14:47:17.202672Z",
"structure_string": "Nb4 Br20 N8\n1.0\n7.436647 0.000000 0.000000\n0.000000 7.436647 0.000000\n0.000000 0.000000 19.978253\nNb Br N\n4 20 8\ndirect\n0.500000 0.500000 0.406049 Nb\n0.000000 0.000000 0.906049 Nb\n0.500000 0.500000 0.593951 Nb\n0.000000 0.000000 0.093951 Nb\n0.785243 0.683610 0.393877 Br\n0.214757 0.316390 0.393877 Br\n0.714757 0.183610 0.893877 Br\n0.285243 0.816390 0.893877 Br\n0.683610 0.214757 0.393877 Br\n0.316390 0.785243 0.393877 Br\n0.183610 0.285243 0.893877 Br\n0.816390 0.714757 0.893877 Br\n0.214757 0.316390 0.606123 Br\n0.785243 0.683610 0.606123 Br\n0.285243 0.816390 0.106123 Br\n0.714757 0.183610 0.106123 Br\n0.316390 0.785243 0.606123 Br\n0.683610 0.214757 0.606123 Br\n0.816390 0.714757 0.106123 Br\n0.183610 0.285243 0.106123 Br\n0.500000 0.500000 0.265324 Br\n0.000000 0.000000 0.765324 Br\n0.500000 0.500000 0.734676 Br\n0.000000 0.000000 0.234676 Br\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nb",
"Br",
"N"
],
"chemical_system": "Br-N-Nb",
"density": 3.1287274369195677,
"density_atomic": 0.02896263929911726,
"volume": 1104.871682083729,
"volume_molar": 20.792789972644332,
"formula_full": "Nb4 Br20 N8",
"formula_reduced": "NbBr5N2",
"formula_anonymous": "AB2C5",
"energy": -124.40653494,
"energy_per_atom": -3.887704216875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.51853494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1133027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.796000Z",
"spacegroup": 128
}
]
}