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{
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{
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{
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"structure_string": "Sr6 P2\n1.0\n3.767061 -6.524740 0.000000\n3.767061 6.524740 0.000000\n0.000000 0.000000 5.480464\nSr P\n6 2\ndirect\n0.179300 0.358601 0.250000 Sr\n0.641399 0.820700 0.250000 Sr\n0.179300 0.820700 0.250000 Sr\n0.820700 0.641399 0.750000 Sr\n0.358601 0.179300 0.750000 Sr\n0.820700 0.179300 0.750000 Sr\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.250000 P\n",
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{
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{
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"created_at": "2022-09-04T14:44:01.333569Z",
"structure_string": "Ce3 Mg3\n1.0\n1.580463 -2.737442 0.000000\n1.580463 2.737442 0.000000\n0.000000 0.000000 17.111840\nCe Mg\n3 3\ndirect\n0.666667 0.333333 0.000000 Ce\n0.000000 0.000000 0.825253 Ce\n0.000000 0.000000 0.174747 Ce\n0.666667 0.333333 0.654827 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.345173 Mg\n",
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{
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"structure_string": "La1 Th3 Ru8\n1.0\n8.987855 -2.729842 0.000000\n8.987855 2.729842 0.000000\n8.158732 0.000000 4.654962\nLa Th Ru\n1 3 8\ndirect\n0.124802 0.124802 0.124802 La\n0.624948 0.624948 0.624948 Th\n0.001377 0.001377 0.001377 Th\n0.498871 0.498871 0.498871 Th\n0.562288 0.562288 0.060529 Ru\n0.062561 0.062561 0.564719 Ru\n0.562288 0.060529 0.562288 Ru\n0.062561 0.564719 0.062561 Ru\n0.812549 0.812549 0.812549 Ru\n0.312508 0.312508 0.312508 Ru\n0.060529 0.562288 0.562288 Ru\n0.564719 0.062561 0.062561 Ru\n",
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{
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{
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"structure_string": "Gd10 C12 Cl6\n1.0\n10.863358 1.866972 0.045658\n-10.863358 1.866972 -0.045658\n-8.457351 0.000000 12.828455\nGd C Cl\n10 12 6\ndirect\n0.172495 0.827505 0.380061 Gd\n0.827505 0.172495 0.619939 Gd\n0.833128 0.166873 0.390668 Gd\n0.166873 0.833128 0.609331 Gd\n0.492703 0.507297 0.104094 Gd\n0.507298 0.492703 0.895905 Gd\n0.164499 0.835501 0.139600 Gd\n0.835501 0.164499 0.860401 Gd\n0.493946 0.506055 0.386321 Gd\n0.506055 0.493945 0.613679 Gd\n0.037128 0.962872 0.529989 C\n0.962873 0.037128 0.470011 C\n0.696794 0.303206 0.276786 C\n0.303206 0.696795 0.723214 C\n0.037186 0.962815 0.027356 C\n0.962815 0.037186 0.972644 C\n0.624302 0.375699 0.227159 C\n0.375698 0.624302 0.772841 C\n0.624352 0.375648 0.460635 C\n0.375649 0.624352 0.539365 C\n0.302899 0.697101 0.482070 C\n0.697101 0.302899 0.517931 C\n0.327953 0.672048 0.246576 Cl\n0.672047 0.327953 0.753424 Cl\n0.668981 0.331020 0.009076 Cl\n0.331019 0.668981 0.990923 Cl\n0.969956 0.030045 0.227170 Cl\n0.030045 0.969956 0.772829 Cl\n",
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"id": "mp-13413",
"created_at": "2022-09-04T14:44:01.375695Z",
"structure_string": "Th4 Cu20 Sn4\n1.0\n5.103827 0.000000 0.000000\n0.000000 8.356534 0.000000\n0.000000 0.000000 10.609111\nTh Cu Sn\n4 20 4\ndirect\n0.750000 0.249687 0.942965 Th\n0.250000 0.750313 0.057035 Th\n0.750000 0.749687 0.557035 Th\n0.250000 0.250313 0.442965 Th\n0.001675 0.428206 0.186918 Cu\n0.501675 0.571794 0.813082 Cu\n0.498325 0.928206 0.313082 Cu\n0.998325 0.071794 0.686918 Cu\n0.998325 0.571794 0.813082 Cu\n0.498325 0.428206 0.186918 Cu\n0.501675 0.071794 0.686918 Cu\n0.001675 0.928206 0.313082 Cu\n0.750000 0.432657 0.394411 Cu\n0.250000 0.567343 0.605589 Cu\n0.750000 0.932657 0.105589 Cu\n0.250000 0.067343 0.894411 Cu\n0.750000 0.179980 0.255170 Cu\n0.250000 0.820020 0.744830 Cu\n0.750000 0.679980 0.244830 Cu\n0.250000 0.320020 0.755170 Cu\n0.750000 0.080693 0.481717 Cu\n0.250000 0.919307 0.518283 Cu\n0.750000 0.580693 0.018283 Cu\n0.250000 0.419307 0.981717 Cu\n0.750000 0.364519 0.641262 Sn\n0.250000 0.635481 0.358738 Sn\n0.750000 0.864519 0.858738 Sn\n0.250000 0.135481 0.141262 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Th",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Th",
"density": 9.812849177044576,
"density_atomic": 0.061880940886622424,
"volume": 452.48180778797933,
"volume_molar": 9.73181834942313,
"formula_full": "Th4 Cu20 Sn4",
"formula_reduced": "ThCu5Sn",
"formula_anonymous": "ABC5",
"energy": -134.19771533,
"energy_per_atom": -4.7927755475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.19771533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.342000Z",
"spacegroup": 62
}
]
}