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{
"id": "mp-998",
"created_at": "2022-09-04T14:46:18.319816Z",
"structure_string": "Al4 Cu2\n1.0\n-3.039901 3.039901 2.409322\n3.039901 -3.039901 2.409322\n3.039901 3.039901 -2.409322\nAl Cu\n4 2\ndirect\n0.157611 0.657611 0.815223 Al\n0.342389 0.157611 0.500000 Al\n0.657611 0.842389 0.500000 Al\n0.842389 0.342389 0.184777 Al\n0.250000 0.250000 0.000000 Cu\n0.750000 0.750000 0.000000 Cu\n",
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{
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"created_at": "2022-09-04T14:46:05.543180Z",
"structure_string": "Mn8 N4\n1.0\n4.397323 0.000000 0.000000\n0.000000 4.826919 0.000000\n0.000000 0.000000 5.547829\nMn N\n8 4\ndirect\n0.250086 0.082902 0.879009 Mn\n0.750086 0.917098 0.620991 Mn\n0.249914 0.582902 0.620991 Mn\n0.749914 0.417098 0.879009 Mn\n0.250086 0.582902 0.120991 Mn\n0.750086 0.417098 0.379009 Mn\n0.249914 0.082902 0.379009 Mn\n0.749914 0.917098 0.120991 Mn\n0.500000 0.750000 0.866190 N\n0.000000 0.250000 0.633810 N\n0.500000 0.250000 0.133810 N\n0.000000 0.750000 0.366190 N\n",
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"density": 6.987770317976588,
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"volume": 117.75556614686832,
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"formula_full": "Mn8 N4",
"formula_reduced": "Mn2N",
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"spacegroup": 60
},
{
"id": "mp-998147",
"created_at": "2022-09-04T14:42:57.947668Z",
"structure_string": "Tl1 Cu1 Cl3\n1.0\n4.866705 0.000000 0.000000\n0.000000 4.866705 0.000000\n0.000000 0.000000 4.866705\nTl Cu Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 5,
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"elements": [
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"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Tl",
"density": 5.3920049652162465,
"density_atomic": 0.043377541978165714,
"volume": 115.26702002886132,
"volume_molar": 13.883084391990844,
"formula_full": "Tl1 Cu1 Cl3",
"formula_reduced": "TlCuCl3",
"formula_anonymous": "ABC3",
"energy": -17.32434824,
"energy_per_atom": -3.4648696479999996,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0017657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.068000Z",
"spacegroup": 221
},
{
"id": "mp-998150",
"created_at": "2022-09-04T14:44:58.266849Z",
"structure_string": "Ca1 Tl1 F3\n1.0\n3.189125 -3.194173 0.000000\n3.189125 3.194173 0.000000\n0.000000 0.000000 4.511570\nCa Tl F\n1 1 3\ndirect\n0.504701 0.495299 0.000000 Ca\n0.010558 0.989442 0.500000 Tl\n0.501955 0.995757 0.000000 F\n0.491385 0.508615 0.500000 F\n0.004243 0.498045 0.000000 F\n",
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"elements": [
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"Tl",
"F"
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"chemical_system": "Ca-F-Tl",
"density": 5.446106021762052,
"density_atomic": 0.05439792478156643,
"volume": 91.91527103427899,
"volume_molar": 11.070534003239578,
"formula_full": "Ca1 Tl1 F3",
"formula_reduced": "CaTlF3",
"formula_anonymous": "ABC3",
"energy": -26.61833305,
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"energy_uncorrected": -25.23233305,
"band_gap": 4.4564,
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"total_magnetization": 4.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.116000Z",
"spacegroup": 38
},
{
"id": "mp-998151",
"created_at": "2022-09-04T14:42:55.303551Z",
"structure_string": "Ca1 Tl1 Cl3\n1.0\n3.819225 3.817633 0.000000\n-3.819225 3.817633 0.000000\n0.000000 0.001788 5.397680\nCa Tl Cl\n1 1 3\ndirect\n0.505417 0.505417 0.484648 Ca\n0.007814 0.007814 0.002696 Tl\n0.503313 0.004760 0.481743 Cl\n0.492979 0.492979 0.984635 Cl\n0.004760 0.503313 0.481743 Cl\n",
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"Tl",
"Cl"
],
"chemical_system": "Ca-Cl-Tl",
"density": 3.7010696905684988,
"density_atomic": 0.031766067480809304,
"volume": 157.40066040659985,
"volume_molar": 18.957778653710065,
"formula_full": "Ca1 Tl1 Cl3",
"formula_reduced": "CaTlCl3",
"formula_anonymous": "ABC3",
"energy": -20.85845595,
"energy_per_atom": -4.17169119,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:57.654000Z",
"spacegroup": 8
},
{
"id": "mp-998152",
"created_at": "2022-09-04T14:39:19.364610Z",
"structure_string": "Tl1 Ag1 F3\n1.0\n-0.001930 -0.004016 4.426803\n4.428491 -0.000399 0.033753\n0.007957 4.428878 0.068191\nTl Ag F\n1 1 3\ndirect\n0.004684 0.002451 0.005115 Tl\n0.502722 0.500188 0.513269 Ag\n0.504903 0.000144 0.515838 F\n0.494923 0.495932 0.013649 F\n0.002769 0.501284 0.512130 F\n",
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"elements": [
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"Ag",
"F"
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"density": 7.0618498249731845,
"density_atomic": 0.05758677407408164,
"volume": 86.82549214456475,
"volume_molar": 10.457506705016865,
"formula_full": "Tl1 Ag1 F3",
"formula_reduced": "TlAgF3",
"formula_anonymous": "ABC3",
"energy": -19.4834728,
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"energy_uncorrected": -18.0974728,
"band_gap": 0.0,
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"total_magnetization": 0.0004134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.017000Z",
"spacegroup": 8
},
{
"id": "mp-998153",
"created_at": "2022-09-04T14:46:27.703485Z",
"structure_string": "Tl1 Ge1 Br3\n1.0\n3.907612 3.955952 0.000000\n-3.907612 3.955952 0.000000\n0.000000 0.121383 5.550003\nTl Ge Br\n1 1 3\ndirect\n0.004801 0.004801 0.994604 Tl\n0.517233 0.517233 0.531325 Ge\n0.989488 0.497794 0.516396 Br\n0.490433 0.490433 0.004783 Br\n0.497794 0.989488 0.516396 Br\n",
"nsites": 5,
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"elements": [
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"Ge",
"Br"
],
"chemical_system": "Br-Ge-Tl",
"density": 5.000708812528363,
"density_atomic": 0.029139650783704292,
"volume": 171.58750587347944,
"volume_molar": 20.666482260548403,
"formula_full": "Tl1 Ge1 Br3",
"formula_reduced": "TlGeBr3",
"formula_anonymous": "ABC3",
"energy": -16.899173259999998,
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"energy_above_hull": null,
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"total_magnetization": 3.46e-05,
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"updated_at": "2021-11-28T01:37:42.407000Z",
"spacegroup": 8
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{
"id": "mp-998154",
"created_at": "2022-09-04T14:40:31.884848Z",
"structure_string": "Tl1 Ag1 Br3\n1.0\n3.821209 3.827653 0.000000\n-3.821209 3.827653 0.000000\n0.000000 0.015282 5.406504\nTl Ag Br\n1 1 3\ndirect\n0.002343 0.002343 0.998567 Tl\n0.501433 0.501433 0.514905 Ag\n0.000114 0.505453 0.517814 Br\n0.493719 0.493719 0.015043 Br\n0.505453 0.000114 0.517814 Br\n",
"nsites": 5,
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"elements": [
"Tl",
"Ag",
"Br"
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"chemical_system": "Ag-Br-Tl",
"density": 5.795348826320991,
"density_atomic": 0.031614777424111055,
"volume": 158.15388901605056,
"volume_molar": 19.04849962792149,
"formula_full": "Tl1 Ag1 Br3",
"formula_reduced": "TlAgBr3",
"formula_anonymous": "ABC3",
"energy": -14.19369753,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:04.309000Z",
"spacegroup": 8
},
{
"id": "mp-998155",
"created_at": "2022-09-04T14:45:53.322847Z",
"structure_string": "Rb1 Sr1 Cl3\n1.0\n4.034603 4.030016 0.000000\n-4.034603 4.030016 0.000000\n0.000000 0.010572 5.698582\nRb Sr Cl\n1 1 3\ndirect\n0.997384 0.997384 0.001233 Rb\n0.497822 0.497822 0.515229 Sr\n0.998911 0.497980 0.516385 Cl\n0.511071 0.511071 0.015261 Cl\n0.497980 0.998911 0.516385 Cl\n",
"nsites": 5,
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"elements": [
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"Sr",
"Cl"
],
"chemical_system": "Cl-Rb-Sr",
"density": 2.5040549970421497,
"density_atomic": 0.026981471371617875,
"volume": 185.31235495405778,
"volume_molar": 22.319541722008385,
"formula_full": "Rb1 Sr1 Cl3",
"formula_reduced": "RbSrCl3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:12.363000Z",
"spacegroup": 8
},
{
"id": "mp-998156",
"created_at": "2022-09-04T14:46:58.116418Z",
"structure_string": "Rb1 Sn1 Cl3\n1.0\n3.960248 3.957567 0.000000\n-3.960248 3.957567 0.000000\n0.000000 0.082460 5.612300\nRb Sn Cl\n1 1 3\ndirect\n0.009667 0.009667 0.018062 Rb\n0.491213 0.491213 0.479390 Sn\n0.495323 0.495323 0.992469 Cl\n0.990958 0.485430 0.475227 Cl\n0.485430 0.990958 0.475227 Cl\n",
"nsites": 5,
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"volume": 175.92255861329596,
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"formula_full": "Rb1 Sn1 Cl3",
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"energy": -19.3359703,
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"updated_at": "2021-11-28T01:37:49.258000Z",
"spacegroup": 8
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{
"id": "mp-998157",
"created_at": "2022-09-04T14:45:09.376614Z",
"structure_string": "Rb1 Sn1 Br3\n1.0\n5.864902 0.000000 0.000000\n0.015008 5.868123 0.000000\n0.047941 0.042661 5.870412\nRb Sn Br\n1 1 3\ndirect\n0.005249 0.007600 0.014231 Rb\n0.494069 0.489511 0.485067 Sn\n0.498577 0.493807 0.981877 Br\n0.481927 0.986008 0.480806 Br\n0.990177 0.473073 0.468018 Br\n",
"nsites": 5,
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"density": 3.648343428426828,
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"formula_full": "Rb1 Sn1 Br3",
"formula_reduced": "RbSnBr3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:54.269000Z",
"spacegroup": 1
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{
"id": "mp-998159",
"created_at": "2022-09-04T14:40:07.757681Z",
"structure_string": "Tl1 Fe1 F3\n1.0\n4.254436 0.000000 0.000000\n0.000000 4.254436 0.000000\n0.000000 0.000000 4.254436\nTl Fe F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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"density": 6.8405099414663955,
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"volume": 77.00625173301604,
"volume_molar": 9.274849746724332,
"formula_full": "Tl1 Fe1 F3",
"formula_reduced": "TlFeF3",
"formula_anonymous": "ABC3",
"energy": -26.920476449999995,
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"band_gap": 3.4393,
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"updated_at": "2021-11-28T01:34:49.315000Z",
"spacegroup": 221
}
]
}