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{
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"results": [
{
"id": "mp-504594",
"created_at": "2022-09-04T14:48:11.073520Z",
"structure_string": "Zr2 Br2\n1.0\n9.734752 -1.767386 0.000000\n9.734752 1.767386 0.000000\n9.413875 0.000000 3.044339\nZr Br\n2 2\ndirect\n0.207372 0.207372 0.207372 Zr\n0.792628 0.792628 0.792628 Zr\n0.393836 0.393836 0.393836 Br\n0.606164 0.606164 0.606164 Br\n",
"nsites": 4,
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"spacegroup": 166
},
{
"id": "mp-1066783",
"created_at": "2022-09-04T14:42:42.643012Z",
"structure_string": "Zr2 Br2\n1.0\n1.725669 -2.988946 0.000000\n1.725669 2.988946 0.000000\n0.000000 0.000000 10.036408\nZr Br\n2 2\ndirect\n0.666667 0.333333 0.623224 Zr\n0.333333 0.666667 0.376776 Zr\n0.666667 0.333333 0.182488 Br\n0.333333 0.666667 0.817512 Br\n",
"nsites": 4,
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"density": 5.48929154990673,
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"updated_at": "2021-11-28T01:35:50.777000Z",
"spacegroup": 164
},
{
"id": "mp-1065846",
"created_at": "2022-09-04T14:40:21.135612Z",
"structure_string": "Zr2 Br2\n1.0\n1.774475 3.049985 0.000000\n-1.774475 3.049985 0.000000\n0.000000 2.694846 9.747833\nZr Br\n2 2\ndirect\n0.279555 0.279555 0.620513 Zr\n0.720445 0.720445 0.379487 Zr\n0.858452 0.858452 0.816416 Br\n0.141548 0.141548 0.183584 Br\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Br-Zr",
"density": 5.386349173186648,
"density_atomic": 0.03791004735011135,
"volume": 105.51292545373862,
"volume_molar": 15.885342227045022,
"formula_full": "Zr2 Br2",
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"energy": -25.453058950000003,
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"total_magnetization": 1.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.077000Z",
"spacegroup": 12
},
{
"id": "mp-28495",
"created_at": "2022-09-04T14:40:11.954973Z",
"structure_string": "Zr6 Br12\n1.0\n5.138428 -6.923935 0.000000\n5.138428 6.923935 0.000000\n-4.191444 0.000000 7.534993\nZr Br\n6 12\ndirect\n0.903435 0.968718 0.714390 Zr\n0.714390 0.903435 0.968718 Zr\n0.968718 0.714390 0.903435 Zr\n0.096565 0.031282 0.285610 Zr\n0.285610 0.096565 0.031282 Zr\n0.031282 0.285610 0.096565 Zr\n0.856793 0.631164 0.554929 Br\n0.554929 0.856793 0.631164 Br\n0.631164 0.554929 0.856793 Br\n0.143207 0.368836 0.445071 Br\n0.445071 0.143207 0.368836 Br\n0.368836 0.445071 0.143207 Br\n0.923154 0.310775 0.776551 Br\n0.310775 0.776551 0.923154 Br\n0.776551 0.923154 0.310775 Br\n0.076846 0.689225 0.223449 Br\n0.689225 0.223449 0.076846 Br\n0.223449 0.076846 0.689225 Br\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"chemical_system": "Br-Zr",
"density": 4.664803211852296,
"density_atomic": 0.033571936927382945,
"volume": 536.162093921912,
"volume_molar": 17.938019998744966,
"formula_full": "Zr6 Br12",
"formula_reduced": "ZrBr2",
"formula_anonymous": "AB2",
"energy": -99.57063332,
"energy_per_atom": -5.531701851111111,
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"total_magnetization": 1.9997218,
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"updated_at": "2021-11-28T01:34:46.527000Z",
"spacegroup": 148
},
{
"id": "mp-23247",
"created_at": "2022-09-04T14:47:26.852307Z",
"structure_string": "Zr2 Br6\n1.0\n3.747317 -6.490544 0.000000\n3.747317 6.490544 0.000000\n0.000000 0.000000 6.284645\nZr Br\n2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.703933 0.000000 0.750000 Br\n0.703933 0.703933 0.250000 Br\n0.296067 0.000000 0.250000 Br\n0.296067 0.296067 0.750000 Br\n0.000000 0.703933 0.750000 Br\n0.000000 0.296067 0.250000 Br\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Br-Zr",
"density": 3.5950987852448435,
"density_atomic": 0.026168432492483504,
"volume": 305.71185348216335,
"volume_molar": 23.01299767087605,
"formula_full": "Zr2 Br6",
"formula_reduced": "ZrBr3",
"formula_anonymous": "AB3",
"energy": -41.31011896,
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"updated_at": "2021-11-28T01:38:10.625000Z",
"spacegroup": 193
},
{
"id": "mp-1207486",
"created_at": "2022-09-04T14:41:12.596551Z",
"structure_string": "Zr8 Br32\n1.0\n12.947888 0.000000 0.000000\n0.000000 12.947888 0.000000\n0.000000 0.000000 12.947888\nZr Br\n8 32\ndirect\n0.127229 0.127229 0.127229 Zr\n0.872771 0.872771 0.872771 Zr\n0.372771 0.872771 0.627229 Zr\n0.872771 0.627229 0.372771 Zr\n0.627229 0.127229 0.372771 Zr\n0.127229 0.372771 0.627229 Zr\n0.627229 0.372771 0.872771 Zr\n0.372771 0.627229 0.127229 Zr\n0.982301 0.514496 0.262211 Br\n0.017699 0.485504 0.737789 Br\n0.517699 0.485504 0.762211 Br\n0.017699 0.014496 0.237789 Br\n0.262211 0.982301 0.514496 Br\n0.482301 0.514496 0.237789 Br\n0.982301 0.985504 0.762211 Br\n0.737789 0.017699 0.485504 Br\n0.482301 0.985504 0.737789 Br\n0.762211 0.517699 0.485504 Br\n0.517699 0.014496 0.262211 Br\n0.237789 0.482301 0.514496 Br\n0.237789 0.017699 0.014496 Br\n0.762211 0.982301 0.985504 Br\n0.737789 0.482301 0.985504 Br\n0.262211 0.517699 0.014496 Br\n0.514496 0.262211 0.982301 Br\n0.485504 0.737789 0.017699 Br\n0.014496 0.237789 0.017699 Br\n0.985504 0.762211 0.982301 Br\n0.985504 0.737789 0.482301 Br\n0.014496 0.262211 0.517699 Br\n0.485504 0.762211 0.517699 Br\n0.514496 0.237789 0.482301 Br\n0.238131 0.238131 0.238131 Br\n0.761869 0.761869 0.761869 Br\n0.261869 0.761869 0.738131 Br\n0.761869 0.738131 0.261869 Br\n0.738131 0.238131 0.261869 Br\n0.238131 0.261869 0.738131 Br\n0.738131 0.261869 0.761869 Br\n0.261869 0.738131 0.238131 Br\n",
"nsites": 40,
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"chemical_system": "Br-Zr",
"density": 2.514287885197353,
"density_atomic": 0.01842736291628581,
"volume": 2170.684985242714,
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"formula_full": "Zr8 Br32",
"formula_reduced": "ZrBr4",
"formula_anonymous": "AB4",
"energy": -192.43219182,
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"updated_at": "2021-11-28T01:35:13.304000Z",
"spacegroup": 205
},
{
"id": "mp-1068661",
"created_at": "2022-09-04T14:40:24.078134Z",
"structure_string": "Zr1 B1 Rh3\n1.0\n4.150800 0.000000 0.000000\n0.000000 4.150800 0.000000\n0.000000 0.000000 4.150800\nZr B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 5,
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"density": 9.53746223612778,
"density_atomic": 0.06991567906507277,
"volume": 71.514716968512,
"volume_molar": 8.613433839918796,
"formula_full": "Zr1 B1 Rh3",
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"formula_anonymous": "ABC3",
"energy": -41.00975012,
"energy_per_atom": -8.201950024,
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"updated_at": "2021-11-28T01:35:04.039000Z",
"spacegroup": 221
},
{
"id": "mp-1207063",
"created_at": "2022-09-04T14:43:11.610963Z",
"structure_string": "Zr1 B1 Rh3\n1.0\n4.758430 0.000000 0.000000\n0.000000 4.758430 0.000000\n0.000000 0.000000 4.758430\nZr B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 B\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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"volume": 107.7434938989021,
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"formula_full": "Zr1 B1 Rh3",
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"spacegroup": 221
},
{
"id": "mp-570157",
"created_at": "2022-09-04T14:48:02.945205Z",
"structure_string": "Zr2 Br2 N2\n1.0\n3.639016 0.000000 0.000000\n0.000000 4.171676 0.000000\n0.000000 0.000000 9.003880\nZr Br N\n2 2 2\ndirect\n0.000000 0.500000 0.098365 Zr\n0.500000 0.000000 0.901635 Zr\n0.000000 0.000000 0.667542 Br\n0.500000 0.500000 0.332458 Br\n0.000000 0.000000 0.032045 N\n0.500000 0.500000 0.967955 N\n",
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"formula_full": "Zr2 Br2 N2",
"formula_reduced": "ZrBrN",
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"updated_at": "2021-11-28T01:38:23.511000Z",
"spacegroup": 59
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{
"id": "mp-541912",
"created_at": "2022-09-04T14:41:12.415057Z",
"structure_string": "Zr2 Br2 N2\n1.0\n10.253836 -1.844568 0.000000\n10.253836 1.844568 0.000000\n9.922016 0.000000 3.177607\nZr Br N\n2 2 2\ndirect\n0.875928 0.875928 0.875928 Zr\n0.124072 0.124072 0.124072 Zr\n0.607684 0.607684 0.607684 Br\n0.392316 0.392316 0.392316 Br\n0.804865 0.804865 0.804865 N\n0.195135 0.195135 0.195135 N\n",
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"volume": 120.20186785702029,
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"formula_full": "Zr2 Br2 N2",
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"updated_at": "2021-11-28T01:35:16.733000Z",
"spacegroup": 166
},
{
"id": "mp-1172825",
"created_at": "2022-09-04T14:39:07.664153Z",
"structure_string": "Zr2 Br2 N2\n1.0\n1.748235 -3.028032 0.000000\n1.748235 3.028032 0.000000\n0.000000 0.000000 13.873535\nZr Br N\n2 2 2\ndirect\n0.000000 0.000000 0.836203 Zr\n0.000000 0.000000 0.163797 Zr\n0.666667 0.333333 0.310589 Br\n0.333333 0.666667 0.689411 Br\n0.666667 0.333333 0.879084 N\n0.333333 0.666667 0.120916 N\n",
"nsites": 6,
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"spacegroup": 164
},
{
"id": "mp-754503",
"created_at": "2022-09-04T14:42:55.166343Z",
"structure_string": "Zr2 Br2 O2\n1.0\n9.703327 -1.877467 0.000000\n9.703327 1.877467 0.000000\n9.340061 0.000000 3.231514\nZr Br O\n2 2 2\ndirect\n0.123598 0.123598 0.123598 Zr\n0.876403 0.876403 0.876403 Zr\n0.390870 0.390870 0.390870 Br\n0.609130 0.609130 0.609130 Br\n0.199464 0.199464 0.199464 O\n0.800536 0.800536 0.800536 O\n",
"nsites": 6,
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"volume": 117.7413515869328,
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"formula_full": "Zr2 Br2 O2",
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"updated_at": "2021-11-28T01:36:00.002000Z",
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}
]
}