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{
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{
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{
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{
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{
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{
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"structure_string": "U4 Ga12 Pd1\n1.0\n-4.320765 4.320765 4.320765\n4.320765 -4.320765 4.320765\n4.320765 4.320765 -4.320765\nU Ga Pd\n4 12 1\ndirect\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.250000 0.500000 0.750000 Ga\n0.000000 0.705994 0.705994 Ga\n0.294006 0.294006 0.000000 Ga\n0.500000 0.750000 0.250000 Ga\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.705994 0.000000 0.705994 Ga\n0.500000 0.250000 0.750000 Ga\n0.000000 0.294006 0.294006 Ga\n0.294006 0.000000 0.294006 Ga\n0.705994 0.705994 0.000000 Ga\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Yb4 Cd2 S8\n1.0\n0.000000 5.673751 5.673751\n5.673751 0.000000 5.673751\n5.673751 5.673751 0.000000\nYb Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Yb\n0.125000 0.625000 0.125000 Yb\n0.625000 0.125000 0.125000 Yb\n0.125000 0.125000 0.125000 Yb\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.879881 0.360358 0.879881 S\n0.370119 0.370119 0.889642 S\n0.370119 0.370119 0.370119 S\n0.889642 0.370119 0.370119 S\n0.879881 0.879881 0.879881 S\n0.360358 0.879881 0.879881 S\n0.370119 0.889642 0.370119 S\n0.879881 0.879881 0.360358 S\n",
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{
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"structure_string": "Mg2 Mn4 S8\n1.0\n-3.585016 3.585016 5.355387\n3.585016 -3.585016 5.355387\n3.585016 3.585016 -5.355387\nMg Mn S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.875000 0.125000 0.250000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.875000 0.125000 0.750000 Mn\n0.660426 0.888875 0.771551 S\n0.111125 0.882676 0.771551 S\n0.111125 0.339574 0.228449 S\n0.089574 0.361125 0.728449 S\n0.632676 0.361125 0.271551 S\n0.638875 0.367324 0.728449 S\n0.117324 0.888875 0.228449 S\n0.638875 0.910426 0.271551 S\n",
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{
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"total_magnetization": 6.0113412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.019000Z",
"spacegroup": 2
},
{
"id": "mp-1096137",
"created_at": "2022-09-04T14:44:52.153207Z",
"structure_string": "Zr1 Ga1 Cu2\n1.0\n-5.124156 5.148699 7.034345\n5.124156 -5.148699 7.034345\n5.124156 5.148699 -7.034345\nZr Ga Cu\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.239787 0.239787 Cu\n0.000000 0.760213 0.760213 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Zr",
"density": 0.6443129941474444,
"density_atomic": 0.005388358584210973,
"volume": 742.3410928368507,
"volume_molar": 111.76206382489357,
"formula_full": "Zr1 Ga1 Cu2",
"formula_reduced": "ZrGaCu2",
"formula_anonymous": "ABC2",
"energy": -10.69013421,
"energy_per_atom": -2.6725335525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.69013421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.815000Z",
"spacegroup": 71
}
]
}