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{
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{
"id": "mp-973911",
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{
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{
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{
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"structure_string": "Na4 Np12 F52\n1.0\n4.082544 -7.071174 0.000000\n4.082544 7.071174 0.000000\n0.000000 0.000000 16.436590\nNa Np F\n4 12 52\ndirect\n0.666667 0.333333 0.124356 Na\n0.333333 0.666667 0.624356 Na\n0.333333 0.666667 0.875644 Na\n0.666667 0.333333 0.375644 Na\n0.833817 0.667633 0.886895 Np\n0.166183 0.833817 0.113105 Np\n0.667633 0.833817 0.113105 Np\n0.332367 0.166183 0.886895 Np\n0.833817 0.166183 0.886895 Np\n0.166183 0.332367 0.113105 Np\n0.833817 0.166183 0.613105 Np\n0.166183 0.332367 0.386895 Np\n0.332367 0.166183 0.613105 Np\n0.166183 0.833817 0.386895 Np\n0.667633 0.833817 0.386895 Np\n0.833817 0.667633 0.613105 Np\n0.325771 0.325771 0.000000 F\n0.000000 0.674229 0.000000 F\n0.000000 0.674229 0.500000 F\n0.919062 0.459531 0.658807 F\n0.333333 0.666667 0.750000 F\n0.919062 0.459531 0.841193 F\n0.325771 0.000000 0.000000 F\n0.857862 0.142138 0.750000 F\n0.080938 0.540469 0.341193 F\n0.333333 0.666667 0.048894 F\n0.674229 0.674229 0.500000 F\n0.715724 0.857862 0.250000 F\n0.284276 0.142138 0.750000 F\n0.156986 0.843014 0.859816 F\n0.666667 0.333333 0.951106 F\n0.142138 0.284276 0.250000 F\n0.000000 0.325771 0.000000 F\n0.686028 0.843014 0.859816 F\n0.142138 0.857862 0.250000 F\n0.156986 0.843014 0.640184 F\n0.000000 0.000000 0.077462 F\n0.843014 0.156986 0.359816 F\n0.843014 0.156986 0.140184 F\n0.333333 0.666667 0.451106 F\n0.540469 0.459531 0.658807 F\n0.459531 0.919062 0.341193 F\n0.459531 0.540469 0.341193 F\n0.843014 0.686028 0.140184 F\n0.540469 0.459531 0.841193 F\n0.000000 0.000000 0.422538 F\n0.313972 0.156986 0.140184 F\n0.000000 0.000000 0.922538 F\n0.459531 0.540469 0.158807 F\n0.325771 0.325771 0.500000 F\n0.000000 0.000000 0.577462 F\n0.080938 0.540469 0.158807 F\n0.156986 0.313972 0.859816 F\n0.674229 0.000000 0.000000 F\n0.666667 0.333333 0.548894 F\n0.156986 0.313972 0.640184 F\n0.540469 0.080938 0.658807 F\n0.674229 0.000000 0.500000 F\n0.686028 0.843014 0.640184 F\n0.540469 0.080938 0.841193 F\n0.325771 0.000000 0.500000 F\n0.674229 0.674229 0.000000 F\n0.000000 0.325771 0.500000 F\n0.843014 0.686028 0.359816 F\n0.666667 0.333333 0.250000 F\n0.313972 0.156986 0.359816 F\n0.857862 0.715724 0.750000 F\n0.459531 0.919062 0.158807 F\n",
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{
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{
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{
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{
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"energy_uncorrected": -29.1790406,
"band_gap": 1.3261000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.655000Z",
"spacegroup": 194
},
{
"id": "mp-1183605",
"created_at": "2022-09-04T14:42:54.482855Z",
"structure_string": "Ca2 Pm6\n1.0\n3.722150 -6.446953 0.000000\n3.722150 6.446953 0.000000\n0.000000 0.000000 5.973017\nCa Pm\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.164415 0.328830 0.250000 Pm\n0.671170 0.835585 0.250000 Pm\n0.164415 0.835585 0.250000 Pm\n0.835585 0.671170 0.750000 Pm\n0.328830 0.164415 0.750000 Pm\n0.835585 0.164415 0.750000 Pm\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Pm"
],
"chemical_system": "Ca-Pm",
"density": 5.503917191394702,
"density_atomic": 0.027907302859250138,
"volume": 286.6633167794044,
"volume_molar": 21.57908555467554,
"formula_full": "Ca2 Pm6",
"formula_reduced": "CaPm3",
"formula_anonymous": "AB3",
"energy": -31.73527317,
"energy_per_atom": -3.96690914625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.73527317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.550663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.897000Z",
"spacegroup": 194
}
]
}