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{
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"results": [
{
"id": "mp-1091391",
"created_at": "2022-09-04T14:39:20.629869Z",
"structure_string": "Ba2 Tl8\n1.0\n2.773952 6.546811 0.000000\n-2.773952 6.546811 0.000000\n0.000000 5.328142 9.387847\nBa Tl\n2 8\ndirect\n0.183275 0.183275 0.288369 Ba\n0.816725 0.816725 0.711631 Ba\n0.401192 0.401192 0.454665 Tl\n0.598808 0.598808 0.545335 Tl\n0.154090 0.154090 0.955701 Tl\n0.845910 0.845910 0.044299 Tl\n0.115836 0.115836 0.687472 Tl\n0.884164 0.884164 0.312528 Tl\n0.550249 0.550249 0.113939 Tl\n0.449751 0.449751 0.886061 Tl\n",
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"elements": [
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"density": 9.300239675393444,
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"volume": 340.976731908667,
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"formula_full": "Ba2 Tl8",
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"spacegroup": 12
},
{
"id": "mp-10009",
"created_at": "2022-09-04T14:42:52.044573Z",
"structure_string": "Ga4 Te4\n1.0\n2.067300 -3.580668 0.000000\n2.067300 3.580668 0.000000\n0.000000 0.000000 18.425570\nGa Te\n4 4\ndirect\n0.333333 0.666667 0.182959 Ga\n0.666667 0.333333 0.682959 Ga\n0.666667 0.333333 0.817041 Ga\n0.333333 0.666667 0.317041 Ga\n0.333333 0.666667 0.886204 Te\n0.666667 0.333333 0.386204 Te\n0.666667 0.333333 0.113796 Te\n0.333333 0.666667 0.613796 Te\n",
"nsites": 8,
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"density": 4.8047225174667245,
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"volume": 272.7837447823903,
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"formula_full": "Ga4 Te4",
"formula_reduced": "GaTe",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:35:56.223000Z",
"spacegroup": 194
},
{
"id": "mp-1066751",
"created_at": "2022-09-04T14:42:38.871593Z",
"structure_string": "Sr2 U1 Mn1\n1.0\n0.000000 4.085617 4.085617\n4.085617 0.000000 4.085617\n4.085617 4.085617 0.000000\nSr U Mn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Mn\n",
"nsites": 4,
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"elements": [
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"U",
"Mn"
],
"chemical_system": "Mn-Sr-U",
"density": 5.700120105864035,
"density_atomic": 0.02932628426101186,
"volume": 136.39641368810717,
"volume_molar": 20.534960059724305,
"formula_full": "Sr2 U1 Mn1",
"formula_reduced": "Sr2UMn",
"formula_anonymous": "ABC2",
"energy": -19.44476928,
"energy_per_atom": -4.86119232,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:53.409000Z",
"spacegroup": 225
},
{
"id": "mp-555275",
"created_at": "2022-09-04T14:42:28.476561Z",
"structure_string": "Nb4 Te28 Br20 O4\n1.0\n8.204465 0.000000 0.000000\n0.000000 8.613419 0.000000\n0.000000 0.000000 27.022715\nNb Te Br O\n4 28 20 4\ndirect\n0.215438 0.500000 0.250000 Nb\n0.284562 0.500000 0.750000 Nb\n0.715438 0.500000 0.250000 Nb\n0.784562 0.500000 0.750000 Nb\n0.438096 0.247822 0.425391 Te\n0.561904 0.752178 0.574609 Te\n0.938096 0.752178 0.425391 Te\n0.438096 0.752178 0.074609 Te\n0.472270 0.983698 0.642265 Te\n0.917112 0.232062 0.921513 Te\n0.417112 0.767938 0.921513 Te\n0.027730 0.983698 0.357735 Te\n0.527730 0.983698 0.142265 Te\n0.082888 0.767938 0.078487 Te\n0.527730 0.016302 0.357735 Te\n0.027730 0.016302 0.142265 Te\n0.082888 0.232062 0.421513 Te\n0.582888 0.232062 0.078487 Te\n0.561904 0.247822 0.925391 Te\n0.417112 0.232062 0.578487 Te\n0.582888 0.767938 0.421513 Te\n0.500000 0.000000 0.500000 Te\n0.917112 0.767938 0.578487 Te\n0.972270 0.983698 0.857735 Te\n0.061904 0.752178 0.925391 Te\n0.972270 0.016302 0.642265 Te\n0.061904 0.247822 0.574609 Te\n0.000000 0.000000 0.000000 Te\n0.938096 0.247822 0.074609 Te\n0.472270 0.016302 0.857735 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.254731 0.566608 0.341935 Br\n0.245269 0.433392 0.841935 Br\n0.750000 0.493035 0.500000 Br\n0.751873 0.209651 0.228609 Br\n0.745269 0.566608 0.841935 Br\n0.245269 0.566608 0.658065 Br\n0.251873 0.790349 0.228609 Br\n0.254731 0.433392 0.158065 Br\n0.754731 0.433392 0.341935 Br\n0.248127 0.790349 0.771391 Br\n0.745269 0.433392 0.658065 Br\n0.751873 0.790349 0.271391 Br\n0.748127 0.209651 0.771391 Br\n0.250000 0.493035 0.000000 Br\n0.250000 0.506965 0.500000 Br\n0.754731 0.566608 0.158065 Br\n0.251873 0.209651 0.271391 Br\n0.248127 0.209651 0.728609 Br\n0.748127 0.790349 0.728609 Br\n0.750000 0.506965 0.000000 Br\n0.498109 0.500000 0.250000 O\n0.998109 0.500000 0.250000 O\n0.501891 0.500000 0.750000 O\n0.001891 0.500000 0.750000 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Nb",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Nb-O-Te",
"density": 4.875131605408571,
"density_atomic": 0.02932467485438041,
"volume": 1909.6545921850156,
"volume_molar": 20.536087066283145,
"formula_full": "Nb4 Te28 Br20 O4",
"formula_reduced": "NbTe7Br5O",
"formula_anonymous": "ABC5D7",
"energy": -224.99493382,
"energy_per_atom": -4.017766675357143,
"energy_above_hull": null,
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"energy_uncorrected": -211.56693382,
"band_gap": 0.5461,
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"is_magnetic": false,
"total_magnetization": 0.0118314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.982000Z",
"spacegroup": 54
},
{
"id": "mp-1224840",
"created_at": "2022-09-04T14:41:16.933305Z",
"structure_string": "Ga2 Te3\n1.0\n-2.995933 -2.995933 0.000000\n0.000000 0.000000 -6.265383\n6.040021 -3.044088 3.132691\nGa Te\n2 3\ndirect\n0.995792 0.005249 0.991584 Ga\n0.670875 0.680332 0.341749 Ga\n0.494569 0.733693 0.989138 Te\n0.172098 0.411222 0.344195 Te\n0.833333 0.086172 0.666667 Te\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ga",
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],
"chemical_system": "Ga-Te",
"density": 5.085833779541092,
"density_atomic": 0.029322969360170797,
"volume": 170.5147912745654,
"volume_molar": 20.537281494349052,
"formula_full": "Ga2 Te3",
"formula_reduced": "Ga2Te3",
"formula_anonymous": "A2B3",
"energy": -18.289413600000003,
"energy_per_atom": -3.657882720000001,
"energy_above_hull": null,
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"energy_uncorrected": -17.0234136,
"band_gap": 0.1829999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.806000Z",
"spacegroup": 44
},
{
"id": "mp-27205",
"created_at": "2022-09-04T14:43:53.649622Z",
"structure_string": "Tl4 Cl8\n1.0\n-3.582431 3.582431 7.971865\n3.582431 -3.582431 7.971865\n3.582431 3.582431 -7.971865\nTl Cl\n4 8\ndirect\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.821488 0.410353 0.901681 Cl\n0.160353 0.758673 0.088865 Cl\n0.669807 0.071488 0.911135 Cl\n0.508673 0.919807 0.098319 Cl\n0.241327 0.330193 0.401681 Cl\n0.080193 0.178512 0.588865 Cl\n0.589647 0.491327 0.411135 Cl\n0.928512 0.839647 0.598319 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Cl"
],
"chemical_system": "Cl-Tl",
"density": 4.468099385701331,
"density_atomic": 0.029322814333497465,
"volume": 409.23766264452917,
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"formula_full": "Tl4 Cl8",
"formula_reduced": "TlCl2",
"formula_anonymous": "AB2",
"energy": -38.98194562,
"energy_per_atom": -3.248495468333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:11.177000Z",
"spacegroup": 88
},
{
"id": "mp-17063",
"created_at": "2022-09-04T14:46:57.238912Z",
"structure_string": "Ba4 La4 Cu4 Te12\n1.0\n4.550279 0.000000 0.000000\n0.000000 11.986324 0.000000\n0.000000 0.000000 15.006763\nBa La Cu Te\n4 4 4 12\ndirect\n0.250000 0.275150 0.998354 Ba\n0.750000 0.724850 0.001646 Ba\n0.250000 0.775150 0.501646 Ba\n0.750000 0.224850 0.498354 Ba\n0.250000 0.017274 0.241991 La\n0.750000 0.982726 0.758009 La\n0.250000 0.517274 0.258009 La\n0.750000 0.482726 0.741991 La\n0.750000 0.261523 0.219265 Cu\n0.250000 0.238477 0.719265 Cu\n0.750000 0.761523 0.280735 Cu\n0.250000 0.738477 0.780735 Cu\n0.250000 0.262973 0.321219 Te\n0.750000 0.737027 0.678781 Te\n0.250000 0.762973 0.178781 Te\n0.750000 0.237027 0.821219 Te\n0.250000 0.407535 0.604881 Te\n0.750000 0.092465 0.104881 Te\n0.250000 0.907535 0.895119 Te\n0.750000 0.592465 0.395119 Te\n0.750000 0.445333 0.116588 Te\n0.250000 0.554667 0.883412 Te\n0.750000 0.945333 0.383412 Te\n0.250000 0.054667 0.616588 Te\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Te"
],
"chemical_system": "Ba-Cu-La-Te",
"density": 5.863852575370698,
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"volume": 818.4856373495735,
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"formula_full": "Ba4 La4 Cu4 Te12",
"formula_reduced": "BaLaCuTe3",
"formula_anonymous": "ABCD3",
"energy": -117.96348482,
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"updated_at": "2021-11-28T01:37:41.158000Z",
"spacegroup": 62
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{
"id": "mp-30421",
"created_at": "2022-09-04T14:48:17.970168Z",
"structure_string": "Sr9 Au6\n1.0\n6.808073 -4.881695 0.000000\n6.808073 4.881695 0.000000\n3.307678 0.000000 7.696757\nSr Au\n9 6\ndirect\n0.893539 0.168624 0.658117 Sr\n0.658117 0.893539 0.168624 Sr\n0.168624 0.658117 0.893539 Sr\n0.106461 0.831376 0.341883 Sr\n0.341883 0.106461 0.831376 Sr\n0.831376 0.341883 0.106461 Sr\n0.500000 0.500000 0.500000 Sr\n0.298037 0.298037 0.298037 Sr\n0.701963 0.701963 0.701963 Sr\n0.907992 0.543734 0.346339 Au\n0.346339 0.907992 0.543734 Au\n0.543734 0.346339 0.907992 Au\n0.092008 0.456266 0.653661 Au\n0.653661 0.092008 0.456266 Au\n0.456266 0.653661 0.092008 Au\n",
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"volume": 511.6024514311177,
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"formula_full": "Sr9 Au6",
"formula_reduced": "Sr3Au2",
"formula_anonymous": "A2B3",
"energy": -44.88030211,
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"updated_at": "2021-11-28T01:38:49.834000Z",
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{
"id": "mp-1209581",
"created_at": "2022-09-04T14:46:18.307525Z",
"structure_string": "Rb3 Sb1 F6\n1.0\n-4.351035 -7.571168 1.371802\n-2.790129 6.673723 -0.641976\n0.822181 1.516136 -7.070131\nRb Sb F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sb\n0.049057 0.277116 0.772840 F\n0.950943 0.722884 0.227160 F\n0.778602 0.709299 0.781753 F\n0.221398 0.290701 0.218247 F\n0.772509 0.991290 0.067497 F\n0.227491 0.008710 0.932503 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 2.3960096681806258,
"density_atomic": 0.029318288157441603,
"volume": 341.08403418027626,
"volume_molar": 20.540560648222748,
"formula_full": "Rb3 Sb1 F6",
"formula_reduced": "Rb3SbF6",
"formula_anonymous": "AB3C6",
"energy": -46.50144191,
"energy_per_atom": -4.650144191,
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"total_magnetization": 2.51e-05,
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"updated_at": "2021-11-28T01:37:26.989000Z",
"spacegroup": 12
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{
"id": "mp-541073",
"created_at": "2022-09-04T14:39:21.612737Z",
"structure_string": "Sm2 S2 I2\n1.0\n11.217748 -2.303004 0.000000\n11.217748 2.303004 0.000000\n10.744941 0.000000 3.960800\nSm S I\n2 2 2\ndirect\n0.386591 0.386591 0.386591 Sm\n0.613409 0.613409 0.613409 Sm\n0.301940 0.301940 0.301940 S\n0.698060 0.698060 0.698060 S\n0.113218 0.113218 0.113218 I\n0.886782 0.886782 0.886782 I\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "I-S-Sm",
"density": 5.019808038752727,
"density_atomic": 0.029318244984542174,
"volume": 204.65072186836065,
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"formula_full": "Sm2 S2 I2",
"formula_reduced": "SmSI",
"formula_anonymous": "ABC",
"energy": -33.37543305,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:27.712000Z",
"spacegroup": 166
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{
"id": "mp-1221650",
"created_at": "2022-09-04T14:40:21.667196Z",
"structure_string": "Mn1 Cd1 Te2\n1.0\n7.556672 -2.301011 0.000000\n7.556672 2.301011 0.000000\n6.856013 0.000000 3.923395\nMn Cd Te\n1 1 2\ndirect\n0.498951 0.498951 0.498951 Mn\n0.000803 0.000803 0.000803 Cd\n0.129232 0.129232 0.129232 Te\n0.621014 0.621014 0.621014 Te\n",
"nsites": 4,
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"elements": [
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"density": 5.142625811537275,
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"volume": 136.439869920708,
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"formula_full": "Mn1 Cd1 Te2",
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"spacegroup": 160
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{
"id": "mp-1114001",
"created_at": "2022-09-04T14:42:44.378980Z",
"structure_string": "Rb2 In2 Cl6\n1.0\n0.000000 5.545785 5.545785\n5.545785 0.000000 5.545785\n5.545785 5.545785 0.000000\nRb In Cl\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.769153 0.230847 0.230847 Cl\n0.230847 0.230847 0.769153 Cl\n0.230847 0.769153 0.769153 Cl\n0.230847 0.769153 0.230847 Cl\n0.769153 0.230847 0.769153 Cl\n0.769153 0.769153 0.230847 Cl\n",
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"volume": 341.1293462405233,
"volume_molar": 20.54328940427208,
"formula_full": "Rb2 In2 Cl6",
"formula_reduced": "RbInCl3",
"formula_anonymous": "ABC3",
"energy": -36.26095887,
"energy_per_atom": -3.6260958870000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.57695887,
"band_gap": 1.6772999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.542000Z",
"spacegroup": 225
}
]
}