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{
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"results": [
{
"id": "mp-1017540",
"created_at": "2022-09-04T14:47:40.289813Z",
"structure_string": "Zr2 Cd2\n1.0\n3.105895 0.000000 0.000000\n0.000000 3.105895 0.000000\n0.000000 0.000000 9.289686\nZr Cd\n2 2\ndirect\n0.000000 0.500000 0.877397 Zr\n0.500000 0.000000 0.122603 Zr\n0.000000 0.500000 0.377730 Cd\n0.500000 0.000000 0.622270 Cd\n",
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"density": 7.546697535283239,
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"formula_full": "Zr2 Cd2",
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{
"id": "mp-1206389",
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"structure_string": "Zr2 Cd2\n1.0\n2.923565 0.000000 0.000000\n0.000000 2.923565 0.000000\n0.000000 0.000000 12.015827\nZr Cd\n2 2\ndirect\n0.500000 0.500000 0.623880 Zr\n0.500000 0.500000 0.376120 Zr\n0.500000 0.500000 0.124064 Cd\n0.500000 0.500000 0.875936 Cd\n",
"nsites": 4,
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"updated_at": "2021-11-28T01:35:09.718000Z",
"spacegroup": 123
},
{
"id": "mp-1095991",
"created_at": "2022-09-04T14:43:50.202226Z",
"structure_string": "Zr2 Cd1 Tc1\n1.0\n-5.383135 6.022753 7.932816\n5.383135 -6.022753 7.932816\n5.383135 6.022753 -7.932816\nZr Cd Tc\n2 1 1\ndirect\n0.000000 0.208629 0.208629 Zr\n0.000000 0.791371 0.791371 Zr\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cd-Tc-Zr",
"density": 0.6341151189113798,
"density_atomic": 0.003888143588868412,
"volume": 1028.768590607566,
"volume_molar": 154.8847315526394,
"formula_full": "Zr2 Cd1 Tc1",
"formula_reduced": "Zr2CdTc",
"formula_anonymous": "ABC2",
"energy": -16.77976605,
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"energy_uncorrected": -16.77976605,
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"updated_at": "2021-11-28T01:36:23.193000Z",
"spacegroup": 71
},
{
"id": "mp-1093908",
"created_at": "2022-09-04T14:47:15.257543Z",
"structure_string": "Zr2 Cd1 Hg1\n1.0\n-5.881318 5.980706 8.552660\n5.881318 -5.980706 8.552660\n5.881318 5.980706 -8.552660\nZr Cd Hg\n2 1 1\ndirect\n0.000000 0.252824 0.252824 Zr\n0.000000 0.747176 0.747176 Zr\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Zr",
"density": 0.6836908045183916,
"density_atomic": 0.003324081600770406,
"volume": 1203.3398936635429,
"volume_molar": 181.1670555441322,
"formula_full": "Zr2 Cd1 Hg1",
"formula_reduced": "Zr2CdHg",
"formula_anonymous": "ABC2",
"energy": -7.81203408,
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"band_gap": 0.0,
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"total_magnetization": 6.5491912,
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"updated_at": "2021-11-28T01:37:59.509000Z",
"spacegroup": 71
},
{
"id": "mp-1018104",
"created_at": "2022-09-04T14:44:52.576427Z",
"structure_string": "Zr2 Cd1\n1.0\n-1.563542 1.563542 6.919980\n1.563542 -1.563542 6.919980\n1.563542 1.563542 -6.919980\nZr Cd\n2 1\ndirect\n0.668190 0.668190 0.000000 Zr\n0.331810 0.331810 0.000000 Zr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cd-Zr",
"density": 7.235683328550981,
"density_atomic": 0.04433404120041547,
"volume": 67.66809248086065,
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"formula_full": "Zr2 Cd1",
"formula_reduced": "Zr2Cd",
"formula_anonymous": "AB2",
"energy": -18.37125911,
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"band_gap": 0.0,
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"total_magnetization": 0.0010781,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.990000Z",
"spacegroup": 139
},
{
"id": "mp-1014307",
"created_at": "2022-09-04T14:41:08.711777Z",
"structure_string": "Zr2 C2\n1.0\n1.695738 -2.937105 0.000000\n1.695738 2.937105 0.000000\n0.000000 0.000000 5.290053\nZr C\n2 2\ndirect\n0.666667 0.333333 0.750000 Zr\n0.333333 0.666667 0.250000 Zr\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
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"elements": [
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"C"
],
"chemical_system": "C-Zr",
"density": 6.5063369283540355,
"density_atomic": 0.07590873384254426,
"volume": 52.6948586482434,
"volume_molar": 7.933396402700627,
"formula_full": "Zr2 C2",
"formula_reduced": "ZrC",
"formula_anonymous": "AB",
"energy": -38.09480858,
"energy_per_atom": -9.523702145,
"energy_above_hull": null,
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"energy_uncorrected": -38.09480858,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0009774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.452000Z",
"spacegroup": 194
},
{
"id": "mp-1215592",
"created_at": "2022-09-04T14:45:39.144519Z",
"structure_string": "Zr2 C1 N1\n1.0\n5.480841 -1.652603 0.000000\n5.480841 1.652603 0.000000\n4.982542 0.000000 2.818686\nZr C N\n2 1 1\ndirect\n0.250927 0.250927 0.250927 Zr\n0.749073 0.749073 0.749073 Zr\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
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"elements": [
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"C",
"N"
],
"chemical_system": "C-N-Zr",
"density": 6.77939044049964,
"density_atomic": 0.07833711208439574,
"volume": 51.06136661880819,
"volume_molar": 7.687468429410704,
"formula_full": "Zr2 C1 N1",
"formula_reduced": "Zr2CN",
"formula_anonymous": "ABC2",
"energy": -40.18522549,
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"energy_above_hull": null,
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"energy_uncorrected": -39.82422549,
"band_gap": 0.0,
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"total_magnetization": 0.0032385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.780000Z",
"spacegroup": 166
},
{
"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,
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"formula_full": "Zr2 Br6",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:38:10.625000Z",
"spacegroup": 193
},
{
"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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"elements": [
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"O"
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"density": 5.278219655935572,
"density_atomic": 0.05095915682240133,
"volume": 117.7413515869328,
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"formula_full": "Zr2 Br2 O2",
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"updated_at": "2021-11-28T01:36:00.002000Z",
"spacegroup": 166
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{
"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",
"nsites": 6,
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"updated_at": "2021-11-28T01:38:23.511000Z",
"spacegroup": 59
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{
"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",
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"formula_full": "Zr2 Br2 N2",
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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",
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}
]
}