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"structure_string": "Ba1 Mg30 C1 O32\n1.0\n8.645615 0.000000 0.000000\n0.000000 8.645615 0.000000\n0.000000 0.000000 8.653148\nBa Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259351 0.259351 0.000000 Mg\n0.259351 0.740649 0.000000 Mg\n0.740649 0.259351 0.000000 Mg\n0.740649 0.740649 0.000000 Mg\n0.250812 0.250812 0.500000 Mg\n0.250812 0.749188 0.500000 Mg\n0.749188 0.250812 0.500000 Mg\n0.749188 0.749188 0.500000 Mg\n0.000000 0.257687 0.257157 Mg\n0.000000 0.742313 0.257157 Mg\n0.500000 0.252237 0.248947 Mg\n0.500000 0.747763 0.248947 Mg\n0.000000 0.257687 0.742843 Mg\n0.000000 0.742313 0.742843 Mg\n0.500000 0.252237 0.751053 Mg\n0.500000 0.747763 0.751053 Mg\n0.257687 0.000000 0.257157 Mg\n0.252237 0.500000 0.248947 Mg\n0.742313 0.000000 0.257157 Mg\n0.747763 0.500000 0.248947 Mg\n0.257687 0.000000 0.742843 Mg\n0.252237 0.500000 0.751053 Mg\n0.742313 0.000000 0.742843 Mg\n0.747763 0.500000 0.751053 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.278773 O\n0.000000 0.500000 0.255355 O\n0.500000 0.000000 0.255355 O\n0.500000 0.500000 0.253017 O\n0.000000 0.000000 0.721227 O\n0.000000 0.500000 0.744645 O\n0.500000 0.000000 0.744645 O\n0.500000 0.500000 0.746983 O\n0.249880 0.249880 0.248771 O\n0.249880 0.750120 0.248771 O\n0.750120 0.249880 0.248771 O\n0.750120 0.750120 0.248771 O\n0.249880 0.249880 0.751229 O\n0.249880 0.750120 0.751229 O\n0.750120 0.249880 0.751229 O\n0.750120 0.750120 0.751229 O\n0.000000 0.279090 0.000000 O\n0.000000 0.720910 0.000000 O\n0.500000 0.253611 0.000000 O\n0.500000 0.746389 0.000000 O\n0.000000 0.255814 0.500000 O\n0.000000 0.744186 0.500000 O\n0.500000 0.251956 0.500000 O\n0.500000 0.748044 0.500000 O\n0.279090 0.000000 0.000000 O\n0.253611 0.500000 0.000000 O\n0.720910 0.000000 0.000000 O\n0.746389 0.500000 0.000000 O\n0.255814 0.000000 0.500000 O\n0.251956 0.500000 0.500000 O\n0.744186 0.000000 0.500000 O\n0.748044 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"C",
"O"
],
"chemical_system": "Ba-C-Mg-O",
"density": 3.569803709358204,
"density_atomic": 0.09894960350186172,
"volume": 646.7939004808226,
"volume_molar": 6.0860686115702265,
"formula_full": "Ba1 Mg30 C1 O32",
"formula_reduced": "BaMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -397.06140921,
"energy_per_atom": -6.20408451890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.07740921,
"band_gap": 2.904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.217000Z",
"spacegroup": 123
},
{
"id": "mp-1354033",
"created_at": "2022-09-04T14:48:23.851036Z",
"structure_string": "Li4 Mn3 Co1 Cu2 P6 O24\n1.0\n8.266728 0.000000 0.000000\n-3.741153 7.612129 0.000000\n-0.444597 -4.836524 7.508301\nLi Mn Co Cu P O\n4 3 1 2 6 24\ndirect\n0.100623 0.352671 0.133277 Li\n0.921725 0.655916 0.847011 Li\n0.141390 0.842984 0.206938 Li\n0.487822 0.239498 0.657270 Li\n0.290761 0.355506 0.354555 Mn\n0.698829 0.139723 0.156706 Mn\n0.696183 0.651957 0.656193 Mn\n0.311991 0.856747 0.841984 Co\n0.000209 0.999939 0.983844 Cu\n0.994438 0.494785 0.510224 Cu\n0.190994 0.445840 0.749438 P\n0.525988 0.753383 0.048028 P\n0.793617 0.068478 0.458319 P\n0.207010 0.950624 0.539172 P\n0.469023 0.248641 0.966541 P\n0.807031 0.540894 0.245410 P\n0.651657 0.697463 0.899837 O\n0.813437 0.903264 0.500649 O\n0.417329 0.479201 0.673943 O\n0.034715 0.259453 0.919651 O\n0.169430 0.604531 0.808874 O\n0.135407 0.421372 0.605772 O\n0.696642 0.914193 0.068874 O\n0.351139 0.590773 0.233114 O\n0.414541 0.979608 0.387297 O\n0.988388 0.267680 0.415276 O\n0.184674 0.940960 0.722827 O\n0.585597 0.187761 0.025949 O\n0.390405 0.814070 0.015616 O\n0.823752 0.081686 0.270715 O\n0.020801 0.750467 0.575419 O\n0.593036 0.055824 0.605562 O\n0.646750 0.399179 0.775686 O\n0.303507 0.082456 0.941327 O\n0.864378 0.574248 0.390125 O\n0.862087 0.401507 0.172273 O\n0.957728 0.736489 0.090172 O\n0.569504 0.466654 0.324987 O\n0.174173 0.108108 0.494545 O\n0.336284 0.308466 0.103597 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-Mn-O-P",
"density": 3.333293884523742,
"density_atomic": 0.0846600515974264,
"volume": 472.4778599262745,
"volume_molar": 7.11332044614897,
"formula_full": "Li4 Mn3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4Mn3CoCu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -169.12821709,
"energy_per_atom": -4.22820542725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.62221709,
"band_gap": 0.0135999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.028062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.524000Z",
"spacegroup": 1
}
]
}