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{
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{
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"structure_string": "Dy8 Co2\n1.0\n0.000000 5.229645 5.229645\n5.229645 0.000000 5.229645\n5.229645 5.229645 0.000000\nDy Co\n8 2\ndirect\n0.385957 0.385957 0.385957 Dy\n0.385957 0.385957 0.842129 Dy\n0.385957 0.842129 0.385957 Dy\n0.864043 0.864043 0.407871 Dy\n0.864043 0.864043 0.864043 Dy\n0.842129 0.385957 0.385957 Dy\n0.864043 0.407871 0.864043 Dy\n0.407871 0.864043 0.864043 Dy\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
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"structure_string": "Al2 Cu4 O8\n1.0\n0.000000 4.123472 4.123472\n4.123472 0.000000 4.123472\n4.123472 4.123472 0.000000\nAl Cu O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.876958 0.369127 0.876958 O\n0.880873 0.373042 0.373042 O\n0.373042 0.373042 0.880873 O\n0.373042 0.373042 0.373042 O\n0.369127 0.876958 0.876958 O\n0.373042 0.880873 0.373042 O\n0.876958 0.876958 0.369127 O\n0.876958 0.876958 0.876958 O\n",
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{
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{
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"created_at": "2022-09-04T14:45:56.801598Z",
"structure_string": "Sm2 Al40 Cr4\n1.0\n0.000000 7.209421 7.209421\n7.209421 0.000000 7.209421\n7.209421 7.209421 0.000000\nSm Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.863001 0.863001 0.136999 Al\n0.136999 0.136999 0.863001 Al\n0.863001 0.136999 0.863001 Al\n0.136999 0.863001 0.136999 Al\n0.136999 0.863001 0.863001 Al\n0.863001 0.136999 0.136999 Al\n0.386999 0.386999 0.113001 Al\n0.113001 0.113001 0.386999 Al\n0.386999 0.113001 0.386999 Al\n0.113001 0.386999 0.113001 Al\n0.113001 0.386999 0.386999 Al\n0.386999 0.113001 0.113001 Al\n0.568198 0.298444 0.298444 Al\n0.298444 0.568198 0.834913 Al\n0.298444 0.834913 0.568198 Al\n0.834913 0.298444 0.298444 Al\n0.298444 0.298444 0.568198 Al\n0.568198 0.834913 0.298444 Al\n0.834913 0.568198 0.298444 Al\n0.298444 0.298444 0.834913 Al\n0.298444 0.568198 0.298444 Al\n0.834913 0.298444 0.568198 Al\n0.568198 0.298444 0.834913 Al\n0.298444 0.834913 0.298444 Al\n0.681802 0.951556 0.951556 Al\n0.951556 0.681802 0.415087 Al\n0.951556 0.415087 0.681802 Al\n0.415087 0.951556 0.951556 Al\n0.951556 0.951556 0.681802 Al\n0.681802 0.415087 0.951556 Al\n0.415087 0.681802 0.951556 Al\n0.951556 0.951556 0.415087 Al\n0.951556 0.681802 0.951556 Al\n0.415087 0.951556 0.681802 Al\n0.681802 0.951556 0.415087 Al\n0.951556 0.415087 0.951556 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
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{
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"structure_string": "Rb2 Os4 O12\n1.0\n0.000000 5.121566 5.121566\n5.121566 0.000000 5.121566\n5.121566 5.121566 0.000000\nRb Os O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Rb\n0.125000 0.625000 0.625000 Os\n0.625000 0.625000 0.625000 Os\n0.625000 0.125000 0.625000 Os\n0.625000 0.625000 0.125000 Os\n0.560033 0.939967 0.560033 O\n0.310033 0.689967 0.310033 O\n0.560033 0.560033 0.939967 O\n0.939967 0.560033 0.560033 O\n0.560033 0.939967 0.939967 O\n0.939967 0.939967 0.560033 O\n0.939967 0.560033 0.939967 O\n0.689967 0.310033 0.310033 O\n0.310033 0.689967 0.689967 O\n0.689967 0.310033 0.689967 O\n0.310033 0.310033 0.689967 O\n0.689967 0.689967 0.310033 O\n",
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{
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{
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"id": "mp-35249",
"created_at": "2022-09-04T14:45:57.775201Z",
"structure_string": "Sm4 Hf4 O14\n1.0\n0.000000 5.315097 5.315097\n5.315097 0.000000 5.315097\n5.315097 5.315097 0.000000\nSm Hf O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.125000 0.125000 0.125000 Sm\n0.125000 0.625000 0.625000 Hf\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.709428 0.709428 0.290572 O\n0.290572 0.290572 0.709428 O\n0.709428 0.290572 0.709428 O\n0.290572 0.709428 0.290572 O\n0.290572 0.709428 0.709428 O\n0.709428 0.290572 0.290572 O\n0.540572 0.540572 0.959428 O\n0.959428 0.959428 0.540572 O\n0.540572 0.959428 0.540572 O\n0.959428 0.540572 0.959428 O\n0.959428 0.540572 0.540572 O\n0.540572 0.959428 0.959428 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Hf",
"O"
],
"chemical_system": "Hf-O-Sm",
"density": 8.512059092507963,
"density_atomic": 0.07325868197963273,
"volume": 300.3057030990048,
"volume_molar": 8.220378250422616,
"formula_full": "Sm4 Hf4 O14",
"formula_reduced": "Sm2Hf2O7",
"formula_anonymous": "A2B2C7",
"energy": -215.92574261,
"energy_per_atom": -9.814806482272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.30774261,
"band_gap": 3.7211,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.086000Z",
"spacegroup": 227
}
]
}