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{
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"id": "mp-1180139",
"created_at": "2022-09-04T14:39:08.908380Z",
"structure_string": "Mn2 C8 Br6 N2\n1.0\n6.239205 0.000000 0.000000\n0.000000 8.406568 0.000000\n0.000000 3.597083 7.912470\nMn C Br N\n2 8 6 2\ndirect\n0.003195 0.000257 0.999886 Mn\n0.503195 0.999743 0.000114 Mn\n0.758900 0.185713 0.395197 C\n0.784896 0.449662 0.168025 C\n0.769265 0.338204 0.461492 C\n0.258900 0.814287 0.604803 C\n0.284896 0.550338 0.831975 C\n0.269265 0.661796 0.538508 C\n0.902865 0.345648 0.316391 C\n0.402865 0.654352 0.683609 C\n0.253787 0.164473 0.752754 Br\n0.253332 0.099067 0.170649 Br\n0.253673 0.734547 0.069051 Br\n0.753787 0.835527 0.247246 Br\n0.753332 0.900933 0.829351 Br\n0.753673 0.265453 0.930949 Br\n0.635888 0.359408 0.301562 N\n0.135888 0.640592 0.698438 N\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mn",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Mn-N",
"density": 2.854444389151276,
"density_atomic": 0.043372298997750296,
"volume": 415.01143393237356,
"volume_molar": 13.884762623056632,
"formula_full": "Mn2 C8 Br6 N2",
"formula_reduced": "MnC4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -100.19116548,
"energy_per_atom": -5.5661758599999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.26516548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.976829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.014000Z",
"spacegroup": 4
},
{
"id": "mp-1198871",
"created_at": "2022-09-04T14:39:09.411141Z",
"structure_string": "Zn6 P12 H12 O38\n1.0\n6.683141 -10.634393 0.000000\n6.683141 10.634393 0.000000\n-10.238590 0.000000 7.275023\nZn P H O\n6 12 12 38\ndirect\n0.159186 0.580512 0.925245 Zn\n0.580512 0.925245 0.159186 Zn\n0.925245 0.159186 0.580512 Zn\n0.840814 0.419488 0.074755 Zn\n0.419488 0.074755 0.840814 Zn\n0.074755 0.840814 0.419488 Zn\n0.885125 0.930704 0.265488 P\n0.930704 0.265488 0.885125 P\n0.265488 0.885125 0.930704 P\n0.114875 0.069296 0.734512 P\n0.069296 0.734512 0.114875 P\n0.734512 0.114875 0.069296 P\n0.496199 0.240018 0.702278 P\n0.240018 0.702278 0.496199 P\n0.702278 0.496199 0.240018 P\n0.503801 0.759982 0.297722 P\n0.759982 0.297722 0.503801 P\n0.297722 0.503801 0.759982 P\n0.924503 0.242286 0.192881 H\n0.242286 0.192881 0.924503 H\n0.192881 0.924503 0.242286 H\n0.075497 0.757714 0.807119 H\n0.757714 0.807119 0.075497 H\n0.807119 0.075497 0.757714 H\n0.574284 0.407264 0.775571 H\n0.407264 0.775571 0.574284 H\n0.775571 0.574284 0.407264 H\n0.425716 0.592736 0.224429 H\n0.592736 0.224429 0.425716 H\n0.224429 0.425716 0.592736 H\n0.819019 0.996461 0.317622 O\n0.996461 0.317622 0.819019 O\n0.317622 0.819019 0.996461 O\n0.180981 0.003539 0.682378 O\n0.003539 0.682378 0.180981 O\n0.682378 0.180981 0.003539 O\n0.894373 0.833205 0.304004 O\n0.833205 0.304004 0.894373 O\n0.304004 0.894373 0.833205 O\n0.105627 0.166795 0.695996 O\n0.166795 0.695996 0.105627 O\n0.695996 0.105627 0.166795 O\n0.077572 0.101629 0.374941 O\n0.101629 0.374941 0.077572 O\n0.374941 0.077572 0.101629 O\n0.922428 0.898371 0.625059 O\n0.898371 0.625059 0.922428 O\n0.625059 0.922428 0.898371 O\n0.569983 0.270279 0.859922 O\n0.270279 0.859922 0.569983 O\n0.859922 0.569983 0.270279 O\n0.430017 0.729721 0.140078 O\n0.729721 0.140078 0.430017 O\n0.140078 0.430017 0.729721 O\n0.284161 0.087373 0.537888 O\n0.087373 0.537888 0.284161 O\n0.537888 0.284161 0.087373 O\n0.715839 0.912627 0.462112 O\n0.912627 0.462112 0.715839 O\n0.462112 0.715839 0.912627 O\n0.528830 0.166799 0.601355 O\n0.166799 0.601355 0.528830 O\n0.601355 0.528830 0.166799 O\n0.471170 0.833201 0.398645 O\n0.833201 0.398645 0.471170 O\n0.398645 0.471170 0.833201 O\n0.292358 0.292358 0.292358 O\n0.707642 0.707642 0.707642 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.2227667584462125,
"density_atomic": 0.06575839681312881,
"volume": 1034.088470758211,
"volume_molar": 9.157979895881017,
"formula_full": "Zn6 P12 H12 O38",
"formula_reduced": "Zn3P6H6O19",
"formula_anonymous": "A3B6C6D19",
"energy": -399.10482946,
"energy_per_atom": -5.869188668529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.99882946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.462000Z",
"spacegroup": 148
}
]
}