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{
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{
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{
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"structure_string": "Si1 Ni6 Ge1\n1.0\n3.542008 0.000000 0.000000\n0.000000 3.542008 0.000000\n0.000000 0.000000 7.049301\nSi Ni Ge\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.257288 Ni\n0.500000 0.000000 0.742712 Ni\n0.000000 0.500000 0.257288 Ni\n0.000000 0.500000 0.742712 Ni\n0.000000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Pr2 In3 Cu1\n1.0\n2.415689 -4.184096 0.000000\n2.415689 4.184096 0.000000\n0.000000 0.000000 7.835484\nPr In Cu\n2 3 1\ndirect\n0.666667 0.333333 0.725721 Pr\n0.666667 0.333333 0.263321 Pr\n0.000000 0.000000 0.483362 In\n0.000000 0.000000 0.049398 In\n0.333333 0.666667 0.940449 In\n0.333333 0.666667 0.537750 Cu\n",
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{
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"structure_string": "Ce20 Ge4 Bi8\n1.0\n12.149805 0.000000 0.000000\n0.000000 9.610882 0.000000\n0.000000 0.000000 8.080729\nCe Ge Bi\n20 4 8\ndirect\n0.054398 0.553911 0.812677 Ce\n0.554398 0.946089 0.687323 Ce\n0.945602 0.053911 0.187323 Ce\n0.445602 0.446089 0.312677 Ce\n0.945602 0.446089 0.187323 Ce\n0.445602 0.053911 0.312677 Ce\n0.054398 0.946089 0.812677 Ce\n0.554398 0.553911 0.687323 Ce\n0.003889 0.750000 0.483584 Ce\n0.503889 0.750000 0.016416 Ce\n0.996111 0.250000 0.516416 Ce\n0.496111 0.250000 0.983584 Ce\n0.218167 0.750000 0.165953 Ce\n0.718167 0.750000 0.334047 Ce\n0.781833 0.250000 0.834047 Ce\n0.281833 0.250000 0.665953 Ce\n0.286672 0.750000 0.651567 Ce\n0.786672 0.750000 0.848433 Ce\n0.713328 0.250000 0.348433 Ce\n0.213328 0.250000 0.151567 Ce\n0.468145 0.750000 0.399669 Ge\n0.968145 0.750000 0.100331 Ge\n0.531855 0.250000 0.600331 Ge\n0.031855 0.250000 0.899669 Ge\n0.322433 0.505912 0.930936 Bi\n0.822433 0.994088 0.569064 Bi\n0.677567 0.005912 0.069064 Bi\n0.177567 0.494088 0.430936 Bi\n0.677567 0.494088 0.069064 Bi\n0.177567 0.005912 0.430936 Bi\n0.322433 0.994088 0.930936 Bi\n0.822433 0.505912 0.569064 Bi\n",
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"structure_string": "Ti4 Cr8\n1.0\n2.438393 -4.223421 0.000000\n2.438393 4.223421 0.000000\n0.000000 0.000000 7.867911\nTi Cr\n4 8\ndirect\n0.333333 0.666667 0.439473 Ti\n0.666667 0.333333 0.560527 Ti\n0.666667 0.333333 0.939473 Ti\n0.333333 0.666667 0.060527 Ti\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.829812 0.170188 0.250000 Cr\n0.829812 0.659625 0.250000 Cr\n0.340375 0.170188 0.250000 Cr\n0.170188 0.829812 0.750000 Cr\n0.170188 0.340375 0.750000 Cr\n0.659625 0.829812 0.750000 Cr\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-Ti",
"density": 6.224331065083442,
"density_atomic": 0.07404977338954798,
"volume": 162.05316303768439,
"volume_molar": 8.13255798680137,
"formula_full": "Ti4 Cr8",
"formula_reduced": "TiCr2",
"formula_anonymous": "AB2",
"energy": -109.83365552,
"energy_per_atom": -9.152804626666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.83365552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.339000Z",
"spacegroup": 194
},
{
"id": "mp-1217906",
"created_at": "2022-09-04T14:41:53.308118Z",
"structure_string": "Ta1 Os3\n1.0\n1.393823 -2.414172 0.000000\n1.393823 2.414172 0.000000\n0.000000 0.000000 9.086987\nTa Os\n1 3\ndirect\n0.666667 0.333333 0.000000 Ta\n0.666667 0.333333 0.500000 Os\n0.333333 0.666667 0.264786 Os\n0.333333 0.666667 0.735214 Os\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Os-Ta",
"density": 20.409483711045173,
"density_atomic": 0.06540850963462132,
"volume": 61.154122335830806,
"volume_molar": 9.206968319015829,
"formula_full": "Ta1 Os3",
"formula_reduced": "TaOs3",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -45.44182633,
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"updated_at": "2021-11-28T01:35:35.321000Z",
"spacegroup": 187
}
]
}