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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.117764 0.000000 0.000000\n-0.052575 5.801062 0.000000\n-1.731133 -2.700649 9.539168\nLi Mn Co O\n9 2 5 16\ndirect\n0.499038 0.735143 0.005208 Li\n0.247304 0.372433 0.755712 Li\n0.505370 0.263553 0.003217 Li\n0.242966 0.885765 0.751357 Li\n0.754699 0.121596 0.247923 Li\n0.754192 0.620272 0.247615 Li\n0.000690 0.496066 0.493854 Li\n0.000390 0.995675 0.495150 Li\n0.000886 0.491217 0.998728 Li\n0.002683 0.000615 0.996985 Mn\n0.753053 0.627509 0.754805 Mn\n0.496175 0.256000 0.498285 Co\n0.236688 0.862372 0.243759 Co\n0.751344 0.133050 0.753639 Co\n0.498860 0.757919 0.499743 Co\n0.242796 0.373335 0.242462 Co\n0.347963 0.053124 0.113717 O\n0.094314 0.699719 0.873981 O\n0.378934 0.556140 0.136767 O\n0.096134 0.174659 0.874377 O\n0.615817 0.436026 0.385614 O\n0.602513 0.934925 0.377875 O\n0.853541 0.827919 0.637794 O\n0.861705 0.329773 0.641683 O\n0.633327 0.435573 0.861507 O\n0.405451 0.075434 0.626058 O\n0.653602 0.934421 0.870704 O\n0.402802 0.577844 0.628214 O\n0.902352 0.820703 0.123580 O\n0.888391 0.285163 0.116481 O\n0.142003 0.186629 0.370621 O\n0.134013 0.679430 0.372586 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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{
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"created_at": "2022-09-04T14:46:42.662875Z",
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{
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"structure_string": "Lu2 Co1 Rh1\n1.0\n0.000000 3.313072 3.313072\n3.313072 0.000000 3.313072\n3.313072 3.313072 0.000000\nLu Co Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Rh\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-849461",
"created_at": "2022-09-04T14:46:57.375347Z",
"structure_string": "Na12 Mn4 O12\n1.0\n6.000462 -0.000035 0.059019\n-0.000073 12.476963 -0.000037\n-2.593239 0.000000 5.310079\nNa Mn O\n12 4 12\ndirect\n0.139197 0.221364 0.700782 Na\n0.245985 0.483652 0.779458 Na\n0.254016 0.983650 0.720540 Na\n0.360808 0.721365 0.799222 Na\n0.289328 0.599468 0.351349 Na\n0.210672 0.099464 0.148656 Na\n0.789331 0.900539 0.851346 Na\n0.710669 0.400537 0.648650 Na\n0.639195 0.278644 0.200780 Na\n0.745984 0.016356 0.279459 Na\n0.754020 0.516355 0.220541 Na\n0.860808 0.778644 0.299218 Na\n0.172022 0.340703 0.262599 Mn\n0.327973 0.840713 0.237398 Mn\n0.672017 0.159261 0.762604 Mn\n0.827976 0.659268 0.737401 Mn\n0.994815 0.369420 0.452092 O\n0.114170 0.934090 0.306404 O\n0.068745 0.731550 0.024096 O\n0.494803 0.130586 0.952108 O\n0.431261 0.231546 0.475908 O\n0.614152 0.565910 0.806408 O\n0.385827 0.434087 0.193599 O\n0.568748 0.768458 0.524099 O\n0.505188 0.869422 0.047903 O\n0.931247 0.268452 0.975890 O\n0.885845 0.065912 0.693593 O\n0.005197 0.630585 0.547898 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.8584022110825926,
"density_atomic": 0.07009424727578978,
"volume": 399.46216826942185,
"volume_molar": 8.591490734333085,
"formula_full": "Na12 Mn4 O12",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy": -160.49668107,
"energy_per_atom": -5.732024323928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.58068107,
"band_gap": 0.2366999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9951572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.614000Z",
"spacegroup": 14
},
{
"id": "mp-1198125",
"created_at": "2022-09-04T14:47:09.550007Z",
"structure_string": "Ca2 Al4 Si8 O33\n1.0\n6.647235 7.526569 0.000000\n-6.647235 7.526569 0.000000\n0.000000 2.555560 7.090833\nCa Al Si O\n2 4 8 33\ndirect\n0.738240 0.738240 0.280375 Ca\n0.261760 0.261760 0.719625 Ca\n0.824958 0.433196 0.270948 Al\n0.433196 0.824958 0.270948 Al\n0.175042 0.566804 0.729052 Al\n0.566804 0.175042 0.729052 Al\n0.852438 0.617397 0.856507 Si\n0.617397 0.852438 0.856507 Si\n0.147562 0.382603 0.143493 Si\n0.382603 0.147562 0.143493 Si\n0.696224 0.459548 0.687472 Si\n0.459548 0.696224 0.687472 Si\n0.303776 0.540452 0.312528 Si\n0.540452 0.303776 0.312528 Si\n0.754566 0.754566 0.786034 O\n0.245434 0.245434 0.213966 O\n0.831221 0.590274 0.087162 O\n0.590274 0.831221 0.087162 O\n0.168779 0.409726 0.912838 O\n0.409726 0.168779 0.912838 O\n0.766318 0.521049 0.460580 O\n0.521049 0.766318 0.460580 O\n0.233682 0.478951 0.539420 O\n0.478951 0.233682 0.539420 O\n0.800875 0.483426 0.810903 O\n0.483426 0.800875 0.810903 O\n0.199125 0.516574 0.189097 O\n0.516574 0.199125 0.189097 O\n0.010104 0.646034 0.747003 O\n0.646034 0.010104 0.747003 O\n0.989896 0.353966 0.252997 O\n0.353966 0.989896 0.252997 O\n0.549805 0.549805 0.742028 O\n0.450195 0.450195 0.257972 O\n0.701823 0.325939 0.274022 O\n0.325939 0.701823 0.274022 O\n0.298177 0.674061 0.725978 O\n0.674061 0.298177 0.725978 O\n0.920800 0.079200 0.000000 O\n0.079200 0.920800 0.000000 O\n0.939080 0.939080 0.961240 O\n0.060920 0.060920 0.038760 O\n0.000000 0.000000 0.500000 O\n0.070742 0.165594 0.617658 O\n0.165594 0.070742 0.617658 O\n0.929258 0.834406 0.382342 O\n0.834406 0.929258 0.382342 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.2016907030171295,
"density_atomic": 0.06624186099767271,
"volume": 709.521128967848,
"volume_molar": 9.091140661358498,
"formula_full": "Ca2 Al4 Si8 O33",
"formula_reduced": "Ca2Al4Si8O33",
"formula_anonymous": "A2B4C8D33",
"energy": -333.42963353,
"energy_per_atom": -7.094247521914894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.11663353,
"band_gap": 0.2552,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.615000Z",
"spacegroup": 12
}
]
}