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"formula_reduced": "Ba2In13Ir4",
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"energy_uncorrected": -161.47348828,
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"updated_at": "2021-11-28T01:36:06.495000Z",
"spacegroup": 36
},
{
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"created_at": "2022-09-04T14:48:01.405832Z",
"structure_string": "Ba2 In1 Hg1\n1.0\n0.000000 4.262875 4.262875\n4.262875 0.000000 4.262875\n4.262875 4.262875 0.000000\nBa In Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"In",
"Hg"
],
"chemical_system": "Ba-Hg-In",
"density": 6.324248910876951,
"density_atomic": 0.025817976521612464,
"volume": 154.93080941690235,
"volume_molar": 23.325378559232988,
"formula_full": "Ba2 In1 Hg1",
"formula_reduced": "Ba2InHg",
"formula_anonymous": "ABC2",
"energy": -8.76072237,
"energy_per_atom": -2.1901805925,
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"formation_energy": null,
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"energy_uncorrected": -8.76072237,
"band_gap": 0.0,
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"total_magnetization": 0.0118688,
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"updated_at": "2021-11-28T01:38:28.099000Z",
"spacegroup": 225
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{
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"structure_string": "Ba2 In1 Hg1\n1.0\n-6.872352 7.082815 9.664029\n6.872352 -7.082815 9.664029\n6.872352 7.082815 -9.664029\nBa In Hg\n2 1 1\ndirect\n0.762761 0.000000 0.762761 Ba\n0.237239 0.000000 0.237239 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Hg-In",
"density": 0.5207355583039572,
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"volume": 1881.6095561198456,
"volume_molar": 283.28294005787075,
"formula_full": "Ba2 In1 Hg1",
"formula_reduced": "Ba2InHg",
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"updated_at": "2021-11-28T01:38:25.337000Z",
"spacegroup": 71
},
{
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"created_at": "2022-09-04T14:41:31.821141Z",
"structure_string": "Ba3 In1 Hg10\n1.0\n-2.681894 5.070012 7.778848\n2.681894 -5.070012 7.778848\n2.681894 5.070012 -7.778848\nBa In Hg\n3 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.701097 0.701097 0.000000 Ba\n0.298903 0.298903 0.000000 Ba\n0.500000 0.000000 0.500000 In\n0.142893 0.858706 0.284187 Hg\n0.857107 0.141294 0.715813 Hg\n0.425481 0.141294 0.284187 Hg\n0.574519 0.858706 0.715813 Hg\n0.017621 0.662210 0.355410 Hg\n0.982379 0.337790 0.644590 Hg\n0.693200 0.337790 0.355410 Hg\n0.306800 0.662210 0.644590 Hg\n0.678831 0.500000 0.178831 Hg\n0.321169 0.500000 0.821169 Hg\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Hg-In",
"density": 9.940467362446002,
"density_atomic": 0.03309041112920736,
"volume": 423.0832897583087,
"volume_molar": 18.19905088663144,
"formula_full": "Ba3 In1 Hg10",
"formula_reduced": "Ba3InHg10",
"formula_anonymous": "AB3C10",
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"updated_at": "2021-11-28T01:35:21.393000Z",
"spacegroup": 71
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}