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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:12.517466Z",
"structure_string": "Cu6 B12 H4 O26\n1.0\n0.000000 8.154762 8.348937\n2.845228 0.000000 8.348937\n2.845228 8.154762 0.000000\nCu B H O\n6 12 4 26\ndirect\n0.989162 0.510838 0.510838 Cu\n0.739162 0.260838 0.260838 Cu\n0.459940 0.381914 0.861866 Cu\n0.296280 0.861866 0.381914 Cu\n0.388134 0.953720 0.790060 Cu\n0.868086 0.790060 0.953720 Cu\n0.995153 0.840614 0.540184 B\n0.624050 0.540184 0.840614 B\n0.709816 0.625950 0.254847 B\n0.409386 0.254847 0.625950 B\n0.878974 0.875030 0.365801 B\n0.880195 0.365801 0.875030 B\n0.884199 0.369805 0.371026 B\n0.374970 0.371026 0.369805 B\n0.345769 0.113607 0.487285 B\n0.053339 0.487285 0.113607 B\n0.762715 0.196661 0.904231 B\n0.136393 0.904231 0.196661 B\n0.331729 0.754575 0.713099 H\n0.200597 0.713099 0.754575 H\n0.536901 0.049403 0.918271 H\n0.495425 0.918271 0.049403 H\n0.168087 0.562778 0.415814 O\n0.853322 0.415814 0.562778 O\n0.834186 0.396678 0.081913 O\n0.687222 0.081913 0.396678 O\n0.135937 0.866343 0.368378 O\n0.629342 0.368378 0.866343 O\n0.881622 0.620658 0.114063 O\n0.383657 0.114063 0.620658 O\n0.880938 0.953710 0.783950 O\n0.381402 0.783950 0.953710 O\n0.466050 0.868598 0.369062 O\n0.296290 0.369062 0.868598 O\n0.783884 0.989793 0.596255 O\n0.630067 0.596255 0.989793 O\n0.653745 0.619933 0.466116 O\n0.260207 0.466116 0.619933 O\n0.361201 0.638799 0.638799 O\n0.611201 0.888799 0.888799 O\n0.066745 0.336779 0.665359 O\n0.931116 0.665359 0.336779 O\n0.584641 0.318884 0.183255 O\n0.913221 0.183255 0.318884 O\n0.480547 0.128035 0.277133 O\n0.114285 0.277133 0.128035 O\n0.972867 0.135715 0.769453 O\n0.121965 0.769453 0.135715 O\n",
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"nelements": 4,
"elements": [
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"B",
"H",
"O"
],
"chemical_system": "B-Cu-H-O",
"density": 3.990437420564158,
"density_atomic": 0.12389440471102674,
"volume": 387.42669704863556,
"volume_molar": 4.860704382934917,
"formula_full": "Cu6 B12 H4 O26",
"formula_reduced": "Cu3B6H2O13",
"formula_anonymous": "A2B3C6D13",
"energy": -349.0988388,
"energy_per_atom": -7.272892475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.2368388,
"band_gap": 0.3612000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0013412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.933000Z",
"spacegroup": 43
},
{
"id": "mp-767566",
"created_at": "2022-09-04T14:39:09.278735Z",
"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n6.936226 0.000000 0.000000\n0.000000 5.332835 0.000000\n0.000000 0.171493 9.191700\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.495649 0.234149 0.776254 Na\n0.004351 0.234149 0.776254 Na\n0.504351 0.765851 0.223746 Na\n0.995649 0.765851 0.223746 Na\n0.750000 0.772996 0.641315 Tm\n0.250000 0.227004 0.358685 Tm\n0.250000 0.709132 0.581103 P\n0.750000 0.290868 0.418897 P\n0.750000 0.731190 0.932810 C\n0.250000 0.268810 0.067190 C\n0.250000 0.292242 0.931332 O\n0.750000 0.950987 0.864205 O\n0.750000 0.535084 0.844464 O\n0.066641 0.796868 0.660197 O\n0.433359 0.796868 0.660197 O\n0.750000 0.182040 0.579312 O\n0.250000 0.416420 0.571793 O\n0.750000 0.583580 0.428207 O\n0.250000 0.817960 0.420688 O\n0.566641 0.203132 0.339803 O\n0.933359 0.203132 0.339803 O\n0.250000 0.464916 0.155536 O\n0.250000 0.049013 0.135795 O\n0.750000 0.707758 0.068668 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Tm",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Tm",
"density": 3.6130932397420197,
"density_atomic": 0.07058851061678623,
"volume": 339.99867386765214,
"volume_molar": 8.531332801018062,
"formula_full": "Na4 Tm2 P2 C2 O14",
"formula_reduced": "Na2TmPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -179.39823406,
"energy_per_atom": -7.474926419166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.78023406,
"band_gap": 4.2239,
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"is_magnetic": false,
"total_magnetization": 0.0017121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.046000Z",
"spacegroup": 11
}
]
}