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{
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{
"id": "mp-1183391",
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"structure_string": "Ba1 Pb3\n1.0\n5.162089 0.000000 0.000000\n0.000000 5.162089 0.000000\n0.000000 0.000000 5.162089\nBa Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
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{
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{
"id": "mp-1223713",
"created_at": "2022-09-04T14:45:30.933659Z",
"structure_string": "In1 Te5 Pb4\n1.0\n18.908037 -2.294190 0.000000\n18.908037 2.294190 0.000000\n18.629674 0.000000 3.963892\nIn Te Pb\n1 5 4\ndirect\n0.000000 0.000000 0.000000 In\n0.699950 0.699950 0.699950 Te\n0.500000 0.500000 0.500000 Te\n0.100260 0.100260 0.100260 Te\n0.300050 0.300050 0.300050 Te\n0.899740 0.899740 0.899740 Te\n0.601438 0.601438 0.601438 Pb\n0.200234 0.200234 0.200234 Pb\n0.799766 0.799766 0.799766 Pb\n0.398562 0.398562 0.398562 Pb\n",
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"formula_full": "In1 Te5 Pb4",
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"formula_anonymous": "AB4C5",
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},
{
"id": "mp-1205757",
"created_at": "2022-09-04T14:42:08.127036Z",
"structure_string": "Rb2 Mo1 Br6\n1.0\n0.000000 5.368860 5.368860\n5.368860 0.000000 5.368860\n5.368860 5.368860 0.000000\nRb Mo Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mo\n0.761008 0.238992 0.238992 Br\n0.238992 0.761008 0.761008 Br\n0.238992 0.761008 0.238992 Br\n0.761008 0.238992 0.761008 Br\n0.238992 0.238992 0.761008 Br\n0.761008 0.761008 0.238992 Br\n",
"nsites": 9,
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"volume": 309.51110347414885,
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"formula_full": "Rb2 Mo1 Br6",
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"formula_anonymous": "AB2C6",
"energy": -35.97785223,
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"spacegroup": 225
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{
"id": "mp-12814",
"created_at": "2022-09-04T14:39:29.762939Z",
"structure_string": "Ba6 Sb2 N2\n1.0\n3.833620 -6.640025 0.000000\n3.833620 6.640025 0.000000\n0.000000 0.000000 6.755284\nBa Sb N\n6 2 2\ndirect\n0.680948 0.840474 0.250000 Ba\n0.840474 0.159526 0.750000 Ba\n0.159526 0.319052 0.250000 Ba\n0.840474 0.680948 0.750000 Ba\n0.319052 0.159526 0.750000 Ba\n0.159526 0.840474 0.250000 Ba\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.750000 Sb\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
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"elements": [
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"N"
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"density_atomic": 0.029076867387208608,
"volume": 343.91600260209475,
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"formula_full": "Ba6 Sb2 N2",
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"formula_anonymous": "ABC3",
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{
"id": "mp-1111820",
"created_at": "2022-09-04T14:42:49.837146Z",
"structure_string": "Cs2 Na1 Pr1 Cl6\n1.0\n0.000000 5.561016 5.561016\n5.561016 0.000000 5.561016\n5.561016 5.561016 0.000000\nCs Na Pr Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.752128 0.247872 0.247872 Cl\n0.247872 0.247872 0.752128 Cl\n0.247872 0.752128 0.752128 Cl\n0.247872 0.752128 0.247872 Cl\n0.752128 0.247872 0.752128 Cl\n0.752128 0.752128 0.247872 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Cl-Cs-Na-Pr",
"density": 3.101558632479139,
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"volume": 343.9477157437578,
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"formula_full": "Cs2 Na1 Pr1 Cl6",
"formula_reduced": "Cs2NaPrCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.7362931,
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"spacegroup": 225
},
{
"id": "mp-1183097",
"created_at": "2022-09-04T14:42:52.875649Z",
"structure_string": "Ac3 Mo1\n1.0\n-2.523833 2.523833 5.399844\n2.523833 -2.523833 5.399844\n2.523833 2.523833 -5.399844\nAc Mo\n3 1\ndirect\n0.750000 0.250000 0.500000 Ac\n0.250000 0.750000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
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"elements": [
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"density": 9.377220856369709,
"density_atomic": 0.029073516078040144,
"volume": 137.582258343403,
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"formula_full": "Ac3 Mo1",
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"updated_at": "2021-11-28T01:36:02.871000Z",
"spacegroup": 139
},
{
"id": "mp-984696",
"created_at": "2022-09-04T14:42:43.942916Z",
"structure_string": "Hf3 Tl12 Te12\n1.0\n6.454483 -7.473004 0.000000\n6.454483 7.473004 0.000000\n-2.197767 0.000000 9.626836\nHf Tl Te\n3 12 12\ndirect\n0.755408 0.755408 0.755408 Hf\n0.244592 0.244592 0.244592 Hf\n0.500000 0.500000 0.500000 Hf\n0.665011 0.117827 0.988297 Tl\n0.988297 0.665011 0.117827 Tl\n0.117827 0.988297 0.665011 Tl\n0.334989 0.882173 0.011703 Tl\n0.011703 0.334989 0.882173 Tl\n0.882173 0.011703 0.334989 Tl\n0.635298 0.466544 0.129591 Tl\n0.129591 0.635298 0.466544 Tl\n0.466544 0.129591 0.635298 Tl\n0.364702 0.533456 0.870409 Tl\n0.870409 0.364702 0.533456 Tl\n0.533456 0.870409 0.364702 Tl\n0.705396 0.804044 0.035594 Te\n0.035594 0.705396 0.804044 Te\n0.804044 0.035594 0.705396 Te\n0.294604 0.195957 0.964406 Te\n0.964406 0.294604 0.195956 Te\n0.195956 0.964406 0.294604 Te\n0.452898 0.759474 0.658085 Te\n0.658085 0.452898 0.759474 Te\n0.759474 0.658085 0.452898 Te\n0.547102 0.240526 0.341915 Te\n0.341915 0.547102 0.240526 Te\n0.240526 0.341915 0.547102 Te\n",
"nsites": 27,
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"elements": [
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"Tl",
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],
"chemical_system": "Hf-Te-Tl",
"density": 8.08066500122917,
"density_atomic": 0.02907324573848972,
"volume": 928.688879214302,
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"formula_full": "Hf3 Tl12 Te12",
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"formula_anonymous": "AB4C4",
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{
"id": "mp-28276",
"created_at": "2022-09-04T14:48:13.208925Z",
"structure_string": "K8 Pr4 Br20\n1.0\n8.648968 0.000000 0.000000\n0.000000 9.287558 0.000000\n0.000000 0.000000 13.702380\nK Pr Br\n8 4 20\ndirect\n0.443320 0.505189 0.672325 K\n0.943320 0.494811 0.827675 K\n0.556680 0.005189 0.327675 K\n0.056680 0.994811 0.172325 K\n0.556680 0.494811 0.327675 K\n0.056680 0.505189 0.172325 K\n0.443320 0.994811 0.672325 K\n0.943320 0.005189 0.827675 K\n0.921995 0.750000 0.505888 Pr\n0.578005 0.750000 0.005888 Pr\n0.078005 0.250000 0.494112 Pr\n0.421995 0.250000 0.994112 Pr\n0.575182 0.750000 0.507565 Br\n0.333049 0.954986 0.924234 Br\n0.833049 0.045014 0.575766 Br\n0.666951 0.454986 0.075766 Br\n0.075182 0.250000 0.992435 Br\n0.660189 0.750000 0.795207 Br\n0.924818 0.750000 0.007565 Br\n0.424818 0.250000 0.492435 Br\n0.123109 0.750000 0.681517 Br\n0.160189 0.250000 0.704793 Br\n0.339811 0.250000 0.204793 Br\n0.839811 0.750000 0.295207 Br\n0.666951 0.045014 0.075766 Br\n0.623109 0.250000 0.818483 Br\n0.876891 0.250000 0.318483 Br\n0.376891 0.750000 0.181517 Br\n0.833049 0.454986 0.575766 Br\n0.333049 0.545014 0.924234 Br\n0.166951 0.954986 0.424234 Br\n0.166951 0.545014 0.424234 Br\n",
"nsites": 32,
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],
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"volume": 1100.6819297247905,
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"formula_full": "K8 Pr4 Br20",
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{
"id": "mp-1025201",
"created_at": "2022-09-04T14:47:34.036094Z",
"structure_string": "Rb2 Pd1 Cl4\n1.0\n7.312506 0.000000 0.000000\n0.000000 7.312506 0.000000\n0.000000 0.000000 4.502915\nRb Pd Cl\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.226102 0.226102 0.000000 Cl\n0.773898 0.773898 0.000000 Cl\n0.226102 0.773898 0.000000 Cl\n0.773898 0.226102 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"volume": 240.78322104892212,
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"formula_full": "Rb2 Pd1 Cl4",
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"spacegroup": 123
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{
"id": "mp-1105962",
"created_at": "2022-09-04T14:47:26.026498Z",
"structure_string": "La10 Bi6\n1.0\n4.884707 -8.460560 0.000000\n4.884707 8.460560 0.000000\n0.000000 0.000000 6.658762\nLa Bi\n10 6\ndirect\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.747717 0.747717 0.750000 La\n0.252283 0.000000 0.750000 La\n0.000000 0.252283 0.750000 La\n0.252283 0.252283 0.250000 La\n0.747717 0.000000 0.250000 La\n0.000000 0.747717 0.250000 La\n0.384364 0.384364 0.750000 Bi\n0.615636 0.000000 0.750000 Bi\n0.000000 0.615636 0.750000 Bi\n0.615636 0.615636 0.250000 Bi\n0.384364 0.000000 0.250000 Bi\n0.000000 0.384364 0.250000 Bi\n",
"nsites": 16,
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"volume": 550.3780641217743,
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{
"id": "mp-27272",
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"structure_string": "Ca12 P4 I12\n1.0\n-6.221284 6.221284 6.221284\n6.221284 -6.221284 6.221284\n6.221284 6.221284 -6.221284\nCa P I\n12 4 12\ndirect\n0.750000 0.231469 0.268531 Ca\n0.231469 0.268531 0.750000 Ca\n0.462937 0.481469 0.231469 Ca\n0.268531 0.018531 0.037063 Ca\n0.231469 0.462937 0.481469 Ca\n0.018531 0.037063 0.268531 Ca\n0.018531 0.481469 0.750000 Ca\n0.481469 0.231469 0.462937 Ca\n0.750000 0.018531 0.481469 Ca\n0.037063 0.268531 0.018531 Ca\n0.481469 0.750000 0.018531 Ca\n0.268531 0.750000 0.231469 Ca\n0.500000 0.000000 0.250000 P\n0.250000 0.500000 0.000000 P\n0.000000 0.250000 0.500000 P\n0.250000 0.250000 0.250000 P\n0.997358 0.994717 0.747358 I\n0.994717 0.747358 0.997358 I\n0.250000 0.997358 0.502642 I\n0.747358 0.997358 0.994717 I\n0.502642 0.250000 0.997358 I\n0.747358 0.250000 0.752642 I\n0.502642 0.752642 0.505283 I\n0.997358 0.502642 0.250000 I\n0.505283 0.502642 0.752642 I\n0.250000 0.752642 0.747358 I\n0.752642 0.505283 0.502642 I\n0.752642 0.747358 0.250000 I\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.61039781,
"band_gap": 2.4503000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.348000Z",
"spacegroup": 214
}
]
}