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{
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{
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"structure_string": "Ba1 In1 Fe1 W1 O6\n1.0\n-0.000000 -4.066914 -4.066914\n4.066914 0.000000 -4.066914\n4.066914 -4.066914 0.000000\nBa In Fe W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 W\n0.742402 0.257598 0.257598 O\n0.257598 0.742402 0.742402 O\n0.742402 0.257598 0.742402 O\n0.257598 0.742402 0.257598 O\n0.742402 0.742402 0.257598 O\n0.257598 0.257598 0.742402 O\n",
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{
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{
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{
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"structure_string": "Ni3 Sb1\n1.0\n0.000000 2.959249 2.959249\n2.959249 0.000000 2.959249\n2.959249 2.959249 0.000000\nNi Sb\n3 1\ndirect\n0.500000 0.500000 0.500000 Ni\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Rb2 Ga14\n1.0\n9.784281 -3.380192 0.000000\n9.784281 3.380192 0.000000\n8.616521 0.000000 5.737022\nRb Ga\n2 14\ndirect\n0.195772 0.195772 0.195772 Rb\n0.804228 0.804228 0.804228 Rb\n0.455518 0.455518 0.455518 Ga\n0.544482 0.544482 0.544482 Ga\n0.581923 0.181581 0.181581 Ga\n0.181581 0.181581 0.581923 Ga\n0.181581 0.581923 0.181581 Ga\n0.818419 0.418077 0.818419 Ga\n0.418077 0.818419 0.818419 Ga\n0.818419 0.818419 0.418077 Ga\n0.798207 0.216289 0.216289 Ga\n0.216289 0.216289 0.798207 Ga\n0.216289 0.798207 0.216289 Ga\n0.783711 0.201793 0.783711 Ga\n0.201793 0.783711 0.783711 Ga\n0.783711 0.783711 0.201793 Ga\n",
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{
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{
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"id": "mp-20879",
"created_at": "2022-09-04T14:43:24.905375Z",
"structure_string": "Ca2 Hg2 Pb2\n1.0\n2.575905 -4.461599 0.000000\n2.575905 4.461599 0.000000\n0.000000 0.000000 7.558704\nCa Hg Pb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.250000 Hg\n0.666667 0.333333 0.750000 Hg\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"Pb"
],
"chemical_system": "Ca-Hg-Pb",
"density": 8.56113638968822,
"density_atomic": 0.03453452920642519,
"volume": 173.7391572398703,
"volume_molar": 17.438027673704536,
"formula_full": "Ca2 Hg2 Pb2",
"formula_reduced": "CaHgPb",
"formula_anonymous": "ABC",
"energy": -14.15695648,
"energy_per_atom": -2.3594927466666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.15695648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.920000Z",
"spacegroup": 194
}
]
}