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{
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{
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{
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{
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"structure_string": "Sr8 P10 Pd10\n1.0\n2.111004 -15.768807 0.000000\n2.111004 15.768807 0.000000\n0.000000 0.000000 8.705687\nSr P Pd\n8 10 10\ndirect\n0.193565 0.806435 0.504277 Sr\n0.806435 0.193565 0.495723 Sr\n0.806435 0.193565 0.004277 Sr\n0.193565 0.806435 0.995723 Sr\n0.420838 0.579162 0.000244 Sr\n0.579162 0.420838 0.500244 Sr\n0.579162 0.420838 0.999756 Sr\n0.420838 0.579162 0.499756 Sr\n0.729060 0.270940 0.250000 P\n0.957651 0.042349 0.250000 P\n0.956679 0.043321 0.750000 P\n0.042349 0.957651 0.750000 P\n0.043321 0.956679 0.250000 P\n0.343070 0.656930 0.750000 P\n0.656930 0.343070 0.250000 P\n0.655725 0.344275 0.750000 P\n0.270940 0.729060 0.750000 P\n0.344275 0.655725 0.250000 P\n0.266481 0.733519 0.250000 Pd\n0.733519 0.266481 0.750000 Pd\n0.000000 0.000000 0.500000 Pd\n0.120073 0.879927 0.250000 Pd\n0.879927 0.120073 0.750000 Pd\n0.881439 0.118561 0.250000 Pd\n0.118561 0.881439 0.750000 Pd\n0.499942 0.500058 0.250000 Pd\n0.500058 0.499942 0.750000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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{
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"density_atomic": 0.04412754824402836,
"volume": 203.9542271922606,
"volume_molar": 13.647122941653477,
"formula_full": "Cr1 Cu3 Hg1 Se4",
"formula_reduced": "CrCu3HgSe4",
"formula_anonymous": "ABC3D4",
"energy": -39.4701718,
"energy_per_atom": -4.385574644444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.5821718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9122505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.026000Z",
"spacegroup": 215
},
{
"id": "mp-1215651",
"created_at": "2022-09-04T14:45:41.568329Z",
"structure_string": "Zr3 Fe1 Cu2 S8\n1.0\n6.189856 -3.657078 0.000000\n6.189856 3.657078 0.000000\n4.029189 0.000000 5.954342\nZr Fe Cu S\n3 1 2 8\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Fe\n0.121284 0.121284 0.121284 Cu\n0.878716 0.878716 0.878716 Cu\n0.749058 0.749058 0.749058 S\n0.263155 0.734771 0.734771 S\n0.734771 0.734771 0.263155 S\n0.734771 0.263155 0.734771 S\n0.250942 0.250942 0.250942 S\n0.736845 0.265229 0.265229 S\n0.265229 0.265229 0.736845 S\n0.265229 0.736845 0.265229 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Fe",
"Cu",
"S"
],
"chemical_system": "Cu-Fe-S-Zr",
"density": 4.392771923177834,
"density_atomic": 0.05193372755831359,
"volume": 269.5743336405066,
"volume_molar": 11.5958184461881,
"formula_full": "Zr3 Fe1 Cu2 S8",
"formula_reduced": "Zr3Fe(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -93.86897726,
"energy_per_atom": -6.704926947142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.84497726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8650235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.333000Z",
"spacegroup": 166
}
]
}