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{
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{
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"structure_string": "Mg14 Co1 W1\n1.0\n6.238297 0.105909 0.000000\n-3.027428 5.243659 0.000000\n0.000000 0.000000 9.850439\nMg Co W\n14 1 1\ndirect\n0.167967 0.333983 0.625000 Mg\n0.168504 0.834251 0.625000 Mg\n0.664136 0.335508 0.125000 Mg\n0.663122 0.330547 0.625000 Mg\n0.664136 0.828627 0.125000 Mg\n0.663122 0.832574 0.625000 Mg\n0.326309 0.163686 0.354727 Mg\n0.326309 0.163686 0.895273 Mg\n0.326309 0.662624 0.354727 Mg\n0.326309 0.662624 0.895273 Mg\n0.853326 0.176663 0.361619 Mg\n0.853326 0.176663 0.888381 Mg\n0.846528 0.673265 0.370893 Mg\n0.846528 0.673265 0.879107 Mg\n0.158028 0.329013 0.125000 Co\n0.146039 0.823019 0.125000 W\n",
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{
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{
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{
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{
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{
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{
"id": "mp-1175942",
"created_at": "2022-09-04T14:48:19.425623Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.085613 0.000000 0.000000\n-0.049140 5.844155 0.000000\n-0.869828 -1.529927 9.730676\nLi Mn Co O\n9 2 5 16\ndirect\n0.875566 0.807572 0.258204 Li\n0.116906 0.687166 0.742389 Li\n0.384578 0.562707 0.258894 Li\n0.873895 0.320034 0.260715 Li\n0.126843 0.186943 0.744224 Li\n0.372221 0.062574 0.256677 Li\n0.627971 0.931426 0.739717 Li\n0.620488 0.439788 0.738464 Li\n0.749935 0.625434 0.500170 Li\n0.999661 0.000548 0.000272 Mn\n0.249092 0.872989 0.501278 Mn\n0.499915 0.748832 0.999236 Co\n0.000241 0.499877 0.000096 Co\n0.256734 0.381261 0.496820 Co\n0.500249 0.251688 0.000761 Co\n0.753450 0.125772 0.500935 Co\n0.701489 0.024155 0.112252 O\n0.950357 0.911651 0.610085 O\n0.178533 0.790583 0.111335 O\n0.693311 0.526461 0.116321 O\n0.934440 0.382908 0.609449 O\n0.176223 0.268999 0.114224 O\n0.430187 0.145403 0.616369 O\n0.412815 0.666810 0.617022 O\n0.086938 0.606281 0.383431 O\n0.306400 0.474668 0.885199 O\n0.553886 0.334800 0.387172 O\n0.070344 0.081706 0.385321 O\n0.297233 0.976503 0.888887 O\n0.556128 0.864255 0.391663 O\n0.822559 0.730662 0.884503 O\n0.821411 0.209544 0.887915 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.151262803813179,
"density_atomic": 0.110647583022331,
"volume": 289.2064980176,
"volume_molar": 5.442631999277025,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.47313306,
"energy_per_atom": -6.514785408125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.95513306,
"band_gap": 0.1359999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.99987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.152000Z",
"spacegroup": 1
},
{
"id": "mp-768313",
"created_at": "2022-09-04T14:48:19.673350Z",
"structure_string": "Dy8 Te4 O24\n1.0\n5.321257 0.000000 0.000000\n0.000000 9.133009 0.000000\n0.000000 0.000000 10.022245\nDy Te O\n8 4 24\ndirect\n0.025586 0.396816 0.039303 Dy\n0.034992 0.282093 0.635037 Dy\n0.465008 0.717907 0.135037 Dy\n0.474414 0.603184 0.539303 Dy\n0.525586 0.103184 0.960697 Dy\n0.534992 0.217907 0.364963 Dy\n0.965008 0.782093 0.864963 Dy\n0.974414 0.896816 0.460697 Dy\n0.041069 0.005344 0.146488 Te\n0.458931 0.994656 0.646488 Te\n0.541069 0.494656 0.853512 Te\n0.958931 0.505344 0.353512 Te\n0.079709 0.654949 0.475242 O\n0.175622 0.549525 0.204939 O\n0.186458 0.859024 0.262533 O\n0.182045 0.857705 0.678757 O\n0.226301 0.384868 0.436223 O\n0.247814 0.086871 0.506395 O\n0.252186 0.913129 0.006395 O\n0.273699 0.615132 0.936223 O\n0.317955 0.142295 0.178757 O\n0.313542 0.140976 0.762533 O\n0.324378 0.450475 0.704939 O\n0.420291 0.345051 0.975242 O\n0.579709 0.845051 0.524758 O\n0.675622 0.950475 0.795061 O\n0.686458 0.640976 0.737467 O\n0.682045 0.642295 0.321243 O\n0.726301 0.115132 0.563777 O\n0.747814 0.413129 0.493605 O\n0.752186 0.586871 0.993605 O\n0.773699 0.884868 0.063777 O\n0.817955 0.357705 0.821243 O\n0.813542 0.359024 0.237467 O\n0.824378 0.049525 0.295061 O\n0.920291 0.154949 0.024758 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Te",
"O"
],
"chemical_system": "Dy-O-Te",
"density": 7.4811593760085575,
"density_atomic": 0.07391104889368187,
"volume": 487.0719674372986,
"volume_molar": 8.147822078215412,
"formula_full": "Dy8 Te4 O24",
"formula_reduced": "Dy2TeO6",
"formula_anonymous": "AB2C6",
"energy": -277.11951188,
"energy_per_atom": -7.697764218888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.63151188,
"band_gap": 3.0066,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.124000Z",
"spacegroup": 19
}
]
}