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{
"id": "mp-998234",
"created_at": "2022-09-04T14:40:16.403375Z",
"structure_string": "Cs1 Tl1 F3\n1.0\n3.379039 -3.383799 0.000000\n3.379039 3.383799 0.000000\n-0.009527 0.000000 4.782040\nCs Tl F\n1 1 3\ndirect\n0.053932 0.053932 0.053932 Cs\n0.547211 0.547211 0.547211 Tl\n0.046504 0.543179 0.543179 F\n0.543179 0.543179 0.046504 F\n0.543179 0.046504 0.543179 F\n",
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"volume": 109.35558349863894,
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{
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"structure_string": "In1 Ge1 Cl3\n1.0\n3.757597 4.084061 0.000000\n-3.757597 4.084061 0.000000\n0.000000 0.029140 5.647626\nIn Ge Cl\n1 1 3\ndirect\n0.095025 0.095025 0.081978 In\n0.518381 0.518381 0.448978 Ge\n0.479701 0.957798 0.441996 Cl\n0.470813 0.470813 0.028233 Cl\n0.957798 0.479701 0.441996 Cl\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Cl-Ge-In",
"density": 2.8146712194019576,
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"formula_full": "In1 Ge1 Cl3",
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"total_magnetization": 5.15e-05,
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"updated_at": "2021-11-28T01:35:00.263000Z",
"spacegroup": 8
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{
"id": "mp-998231",
"created_at": "2022-09-04T14:42:01.991999Z",
"structure_string": "K1 Ge1 Cl3\n1.0\n3.759319 3.815231 0.000000\n-3.759319 3.815231 0.000000\n0.000000 0.119760 5.333764\nK Ge Cl\n1 1 3\ndirect\n0.996002 0.996002 0.998881 K\n0.478154 0.478154 0.467175 Ge\n0.494243 0.023648 0.481393 Cl\n0.500325 0.500325 0.007507 Cl\n0.023648 0.494243 0.481393 Cl\n",
"nsites": 5,
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"elements": [
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"Ge",
"Cl"
],
"chemical_system": "Cl-Ge-K",
"density": 2.3670398921308373,
"density_atomic": 0.03267955958160238,
"volume": 153.00083795544327,
"volume_molar": 18.4278516513126,
"formula_full": "K1 Ge1 Cl3",
"formula_reduced": "KGeCl3",
"formula_anonymous": "ABC3",
"energy": -19.4372957,
"energy_per_atom": -3.88745914,
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"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.582000Z",
"spacegroup": 8
},
{
"id": "mp-998230",
"created_at": "2022-09-04T14:43:00.227618Z",
"structure_string": "Li1 Sn1 Cl3\n1.0\n3.759941 -3.561614 0.000000\n3.759941 3.561614 0.000000\n0.386192 0.000000 5.164601\nLi Sn Cl\n1 1 3\ndirect\n0.889077 0.889077 0.889077 Li\n0.522518 0.522518 0.522518 Sn\n0.374469 0.857255 0.857255 Cl\n0.857255 0.374469 0.857255 Cl\n0.857255 0.857255 0.374469 Cl\n",
"nsites": 5,
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"elements": [
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"Sn",
"Cl"
],
"chemical_system": "Cl-Li-Sn",
"density": 2.785230555336312,
"density_atomic": 0.036147257573131863,
"volume": 138.3230799704286,
"volume_molar": 16.660021158773155,
"formula_full": "Li1 Sn1 Cl3",
"formula_reduced": "LiSnCl3",
"formula_anonymous": "ABC3",
"energy": -19.84980381,
"energy_per_atom": -3.9699607620000004,
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"updated_at": "2021-11-28T01:36:03.306000Z",
"spacegroup": 160
},
{
"id": "mp-998227",
"created_at": "2022-09-04T14:42:28.818151Z",
"structure_string": "K1 Hf1 O3\n1.0\n4.177954 0.000000 0.000000\n0.000000 4.177954 0.000000\n0.000000 0.000000 4.177954\nK Hf O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Hf",
"O"
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"chemical_system": "Hf-K-O",
"density": 6.047336441525025,
"density_atomic": 0.06856129977714692,
"volume": 72.92743889412984,
"volume_molar": 8.783586045734973,
"formula_full": "K1 Hf1 O3",
"formula_reduced": "KHfO3",
"formula_anonymous": "ABC3",
"energy": -40.64858935,
"energy_per_atom": -8.12971787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -38.58758935,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0001286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.603000Z",
"spacegroup": 221
},
{
"id": "mp-998226",
"created_at": "2022-09-04T14:41:13.189055Z",
"structure_string": "Rb1 Ag1 Br3\n1.0\n3.851573 3.851400 0.000000\n-3.851573 3.851400 0.000000\n0.000000 0.017070 5.447143\nRb Ag Br\n1 1 3\ndirect\n0.999891 0.999891 0.002929 Rb\n0.495991 0.495991 0.516129 Ag\n0.998981 0.492376 0.514237 Br\n0.504534 0.504534 0.015779 Br\n0.492376 0.998981 0.514237 Br\n",
"nsites": 5,
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"elements": [
"Rb",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Rb",
"density": 4.449688432152706,
"density_atomic": 0.030939584163681224,
"volume": 161.60527476866693,
"volume_molar": 19.464194244307777,
"formula_full": "Rb1 Ag1 Br3",
"formula_reduced": "RbAgBr3",
"formula_anonymous": "ABC3",
"energy": -14.77914339,
"energy_per_atom": -2.955828678,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -13.17714339,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.866000Z",
"spacegroup": 99
},
{
"id": "mp-998212",
"created_at": "2022-09-04T14:45:58.709334Z",
"structure_string": "Rb1 Ag1 Br3\n1.0\n-5.445471 0.000773 0.001368\n-0.001124 -0.000446 -5.448177\n0.007826 -5.447141 0.015987\nRb Ag Br\n1 1 3\ndirect\n0.999891 0.001205 0.997071 Rb\n0.498789 0.494506 0.483871 Ag\n0.998981 0.493690 0.485763 Br\n0.504667 0.505716 0.984221 Br\n0.497675 0.994885 0.489074 Br\n",
"nsites": 5,
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"elements": [
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"Ag",
"Br"
],
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"density": 4.44969067029692,
"density_atomic": 0.03093959972595088,
"volume": 161.60519348303666,
"volume_molar": 19.46418445403763,
"formula_full": "Rb1 Ag1 Br3",
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"formula_anonymous": "ABC3",
"energy": -14.78005345,
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"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.087000Z",
"spacegroup": 8
},
{
"id": "mp-998204",
"created_at": "2022-09-04T14:41:21.192932Z",
"structure_string": "Rb1 In1 Cl3\n1.0\n3.860062 3.850696 0.000000\n-3.860062 3.850696 0.000000\n0.000000 0.021833 5.452916\nRb In Cl\n1 1 3\ndirect\n0.998308 0.998308 0.002864 Rb\n0.498450 0.498450 0.514237 In\n0.999907 0.495830 0.515894 Cl\n0.504657 0.504657 0.014376 Cl\n0.495830 0.999907 0.515894 Cl\n",
"nsites": 5,
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"elements": [
"Rb",
"In",
"Cl"
],
"chemical_system": "Cl-In-Rb",
"density": 3.14117682370784,
"density_atomic": 0.03084449661457734,
"volume": 162.1034722167248,
"volume_molar": 19.52419854747732,
"formula_full": "Rb1 In1 Cl3",
"formula_reduced": "RbInCl3",
"formula_anonymous": "ABC3",
"energy": -17.94815475,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:17.365000Z",
"spacegroup": 99
},
{
"id": "mp-998201",
"created_at": "2022-09-04T14:41:22.392466Z",
"structure_string": "Rb1 Ag1 Cl3\n1.0\n5.165475 0.000000 0.000000\n0.000000 5.167096 0.000000\n0.000000 0.005706 5.169280\nRb Ag Cl\n1 1 3\ndirect\n0.000000 0.999932 0.994995 Rb\n0.500000 0.503336 0.485566 Ag\n0.000000 0.505495 0.485547 Cl\n0.500000 0.497975 0.985590 Cl\n0.500000 0.003260 0.488303 Cl\n",
"nsites": 5,
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"elements": [
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"density": 3.606963466959938,
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"volume": 137.97069477505036,
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"formula_full": "Rb1 Ag1 Cl3",
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"updated_at": "2021-11-28T01:35:19.370000Z",
"spacegroup": 6
},
{
"id": "mp-998198",
"created_at": "2022-09-04T14:42:52.628182Z",
"structure_string": "Rb1 Ca1 Br3\n1.0\n4.061888 4.060041 0.000000\n-4.061888 4.060041 0.000000\n0.000000 0.008830 5.740419\nRb Ca Br\n1 1 3\ndirect\n0.001636 0.001636 0.998102 Rb\n0.504852 0.504852 0.483013 Ca\n0.504395 0.001539 0.485819 Br\n0.492299 0.492299 0.983957 Br\n0.001539 0.504395 0.485819 Br\n",
"nsites": 5,
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"density": 3.203440367813513,
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"volume": 189.3354570837068,
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"formula_full": "Rb1 Ca1 Br3",
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{
"id": "mp-998197",
"created_at": "2022-09-04T14:43:59.353978Z",
"structure_string": "Rb1 Ca1 Cl3\n1.0\n3.838466 3.834983 0.000000\n-3.838466 3.834983 0.000000\n0.000000 0.009170 5.424248\nRb Ca Cl\n1 1 3\ndirect\n0.003013 0.003013 0.996572 Rb\n0.503302 0.503302 0.485299 Ca\n0.505363 0.001693 0.484499 Cl\n0.494536 0.494535 0.985503 Cl\n0.001693 0.505363 0.484499 Cl\n",
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"density": 2.4113939161668676,
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"volume": 159.69476307885475,
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"formula_full": "Rb1 Ca1 Cl3",
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"updated_at": "2021-11-28T01:36:24.799000Z",
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{
"id": "mp-998196",
"created_at": "2022-09-04T14:40:36.497493Z",
"structure_string": "Rb1 Cu1 Br3\n1.0\n5.186562 0.000000 0.000000\n0.000000 5.186562 0.000000\n0.000000 0.000000 5.186562\nRb Cu Br\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n",
"nsites": 5,
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"density": 4.626512523133676,
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"volume": 139.52072405893446,
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"formula_full": "Rb1 Cu1 Br3",
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"updated_at": "2021-11-28T01:35:07.663000Z",
"spacegroup": 221
}
]
}