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{
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{
"id": "mp-759810",
"created_at": "2022-09-04T14:47:20.182717Z",
"structure_string": "Li6 Fe3 Co7 O20\n1.0\n20.703149 0.000000 -0.224775\n0.000000 2.876087 0.000000\n0.649356 0.000000 5.860475\nLi Fe Co O\n6 3 7 20\ndirect\n0.100000 0.500000 0.200000 Li\n0.285399 0.500000 0.556775 Li\n0.403981 0.000000 0.800790 Li\n0.600000 0.000000 0.200000 Li\n0.796019 0.000000 0.599210 Li\n0.914601 0.500000 0.843225 Li\n0.400378 0.000000 0.278892 Fe\n0.600000 0.000000 0.700000 Fe\n0.799622 0.000000 0.121108 Fe\n0.001773 0.000000 0.501832 Co\n0.100000 0.500000 0.700000 Co\n0.198227 0.000000 0.898168 Co\n0.295791 0.500000 0.093442 Co\n0.499088 0.500000 0.496556 Co\n0.700912 0.500000 0.903444 Co\n0.904209 0.500000 0.306558 Co\n0.007322 0.500000 0.709268 O\n0.092641 0.000000 0.482783 O\n0.107359 0.000000 0.917217 O\n0.202554 0.500000 0.105418 O\n0.192678 0.500000 0.690732 O\n0.302242 0.000000 0.314291 O\n0.289752 0.000000 0.875126 O\n0.389393 0.500000 0.049648 O\n0.406983 0.500000 0.522620 O\n0.498519 0.000000 0.287777 O\n0.501180 0.000000 0.706200 O\n0.590467 0.500000 0.466354 O\n0.609533 0.500000 0.933646 O\n0.701481 0.000000 0.112223 O\n0.698820 0.000000 0.693800 O\n0.810607 0.500000 0.350352 O\n0.793017 0.500000 0.877380 O\n0.897758 0.000000 0.085709 O\n0.910248 0.000000 0.524874 O\n0.997446 0.500000 0.294582 O\n",
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{
"id": "mp-1273123",
"created_at": "2022-09-04T14:47:21.197201Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n3.054984 1.747981 -2.515061\n-2.896453 -5.653445 -7.454594\n-2.699744 7.007343 -2.158172\nLi Ti Fe O\n8 4 4 16\ndirect\n0.309956 0.439159 0.373289 Li\n0.051537 0.688870 0.871557 Li\n0.815770 0.938383 0.372995 Li\n0.565661 0.186874 0.874766 Li\n0.758698 0.222211 0.521457 Li\n0.509054 0.474302 0.018965 Li\n0.242395 0.725499 0.516942 Li\n0.986157 0.975361 0.018255 Li\n0.922097 0.637130 0.251415 Ti\n0.575386 0.886236 0.752508 Ti\n0.418550 0.137332 0.254637 Ti\n0.173041 0.386365 0.753581 Ti\n0.685145 0.559532 0.623729 Fe\n0.433669 0.810419 0.124819 Fe\n0.185842 0.059025 0.624810 Fe\n0.931742 0.309803 0.126187 Fe\n0.176264 0.542269 0.634515 O\n0.925113 0.793367 0.134168 O\n0.684802 0.043211 0.634589 O\n0.421994 0.292784 0.136172 O\n0.810425 0.468743 0.350539 O\n0.582953 0.717727 0.850904 O\n0.311410 0.967656 0.351411 O\n0.062412 0.217687 0.851944 O\n0.351775 0.628239 0.248307 O\n0.149121 0.877593 0.748425 O\n0.848455 0.128079 0.250177 O\n0.602574 0.377488 0.748816 O\n0.002788 0.502271 0.995185 O\n0.756621 0.752569 0.494374 O\n0.500136 0.001855 0.994719 O\n0.248457 0.251960 0.495842 O\n",
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"formula_full": "Li8 Ti4 Fe4 O16",
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{
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"created_at": "2022-09-04T14:45:31.376310Z",
"structure_string": "Li16 Ge2 O12\n1.0\n2.783043 -4.820371 0.000000\n2.783043 4.820371 0.000000\n0.000000 0.000000 10.850791\nLi Ge O\n16 2 12\ndirect\n0.000000 0.311316 0.270133 Li\n0.688684 0.000000 0.770133 Li\n0.333333 0.666667 0.410616 Li\n0.666667 0.333333 0.910616 Li\n0.333333 0.666667 0.910616 Li\n0.666667 0.333333 0.410616 Li\n0.397832 0.000000 0.630248 Li\n0.397832 0.397832 0.130248 Li\n0.000000 0.602168 0.130248 Li\n0.000000 0.397832 0.630248 Li\n0.602168 0.602168 0.630248 Li\n0.602168 0.000000 0.130248 Li\n0.311316 0.000000 0.270133 Li\n0.688684 0.688684 0.270133 Li\n0.000000 0.688684 0.770133 Li\n0.311316 0.311316 0.770133 Li\n0.000000 0.000000 0.499645 Ge\n0.000000 0.000000 0.999645 Ge\n0.000000 0.304956 0.452558 O\n0.695044 0.695044 0.452558 O\n0.000000 0.000000 0.167124 O\n0.000000 0.000000 0.667124 O\n0.333333 0.666667 0.219041 O\n0.666667 0.333333 0.719041 O\n0.333333 0.666667 0.719041 O\n0.695044 0.000000 0.952558 O\n0.304956 0.000000 0.452558 O\n0.304956 0.304956 0.952558 O\n0.000000 0.695044 0.952558 O\n0.666667 0.333333 0.219041 O\n",
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"formula_full": "Li16 Ge2 O12",
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{
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"created_at": "2022-09-04T14:42:49.279775Z",
"structure_string": "Mg6 Co4 O14\n1.0\n0.001139 4.841216 -1.304976\n-0.027196 -0.146923 9.074756\n5.324684 -0.003240 -0.016445\nMg Co O\n6 4 14\ndirect\n0.766648 0.993804 0.672900 Mg\n0.227321 0.993901 0.172928 Mg\n0.564360 0.617643 0.830278 Mg\n0.432550 0.386986 0.333697 Mg\n0.954465 0.387067 0.833641 Mg\n0.053324 0.617649 0.330280 Mg\n0.645623 0.794820 0.250910 Co\n0.848264 0.204756 0.251661 Co\n0.356475 0.204756 0.751653 Co\n0.149185 0.794823 0.750909 Co\n0.383524 0.995158 0.805626 O\n0.611617 0.995139 0.305662 O\n0.930199 0.594785 0.706074 O\n0.072490 0.411177 0.203051 O\n0.664568 0.594757 0.206164 O\n0.338676 0.411204 0.703096 O\n0.311106 0.730675 0.046781 O\n0.674608 0.262654 0.570606 O\n0.419635 0.730712 0.546797 O\n0.587980 0.262585 0.070600 O\n0.867154 0.851340 0.944395 O\n0.128431 0.156129 0.403963 O\n0.027644 0.156087 0.903962 O\n0.984151 0.851391 0.444375 O\n",
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{
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"structure_string": "Ho4 Ni2 B20\n1.0\n0.000000 0.000000 4.131512\n5.531922 0.000000 0.000000\n0.000000 11.039555 0.000000\nHo Ni B\n4 2 20\ndirect\n0.500000 0.192165 0.363447 Ho\n0.500000 0.807835 0.636553 Ho\n0.500000 0.307835 0.863447 Ho\n0.500000 0.692165 0.136553 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.374407 0.040674 B\n0.000000 0.625593 0.959326 B\n0.000000 0.125593 0.540674 B\n0.000000 0.874407 0.459326 B\n0.000000 0.345812 0.197718 B\n0.000000 0.654188 0.802282 B\n0.000000 0.154188 0.697718 B\n0.000000 0.845812 0.302282 B\n0.000000 0.034393 0.187522 B\n0.000000 0.965607 0.812478 B\n0.000000 0.465607 0.687522 B\n0.000000 0.534393 0.312478 B\n0.300875 0.203964 0.114285 B\n0.699125 0.796036 0.885715 B\n0.300875 0.796036 0.885715 B\n0.699125 0.296036 0.614285 B\n0.699125 0.203964 0.114285 B\n0.300875 0.703964 0.385715 B\n0.699125 0.703964 0.385715 B\n0.300875 0.296036 0.614285 B\n",
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{
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"created_at": "2022-09-04T14:41:30.114148Z",
"structure_string": "Mg30 Mn1 Co1 O32\n1.0\n8.526545 0.000000 0.000000\n0.000000 8.526545 0.000000\n0.000000 0.000000 8.542675\nMg Mn Co O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249705 0.250772 Mg\n0.000000 0.249705 0.749228 Mg\n0.000000 0.750295 0.250772 Mg\n0.000000 0.750295 0.749228 Mg\n0.500000 0.249612 0.249842 Mg\n0.500000 0.249612 0.750158 Mg\n0.500000 0.750388 0.249842 Mg\n0.500000 0.750388 0.750158 Mg\n0.249705 0.000000 0.250772 Mg\n0.249705 0.000000 0.749228 Mg\n0.249612 0.500000 0.249842 Mg\n0.249612 0.500000 0.750158 Mg\n0.750295 0.000000 0.250772 Mg\n0.750295 0.000000 0.749228 Mg\n0.750388 0.500000 0.249842 Mg\n0.750388 0.500000 0.750158 Mg\n0.250692 0.250692 0.000000 Mg\n0.249969 0.249969 0.500000 Mg\n0.250692 0.749308 0.000000 Mg\n0.249969 0.750031 0.500000 Mg\n0.749308 0.250692 0.000000 Mg\n0.750031 0.249969 0.500000 Mg\n0.749308 0.749308 0.000000 Mg\n0.750031 0.750031 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Co\n0.257250 0.000000 0.000000 O\n0.251199 0.000000 0.500000 O\n0.250723 0.500000 0.000000 O\n0.249833 0.500000 0.500000 O\n0.742750 0.000000 0.000000 O\n0.748801 0.000000 0.500000 O\n0.749277 0.500000 0.000000 O\n0.750167 0.500000 0.500000 O\n0.249507 0.249507 0.250077 O\n0.249507 0.249507 0.749923 O\n0.249507 0.750493 0.250077 O\n0.249507 0.750493 0.749923 O\n0.750493 0.249507 0.250077 O\n0.750493 0.249507 0.749923 O\n0.750493 0.750493 0.250077 O\n0.750493 0.750493 0.749923 O\n0.000000 0.000000 0.250960 O\n0.000000 0.000000 0.749040 O\n0.000000 0.500000 0.251023 O\n0.000000 0.500000 0.748977 O\n0.500000 0.000000 0.251023 O\n0.500000 0.000000 0.748977 O\n0.500000 0.500000 0.250250 O\n0.500000 0.500000 0.749750 O\n0.000000 0.257250 0.000000 O\n0.000000 0.251199 0.500000 O\n0.000000 0.742750 0.000000 O\n0.000000 0.748801 0.500000 O\n0.500000 0.250723 0.000000 O\n0.500000 0.249833 0.500000 O\n0.500000 0.749277 0.000000 O\n0.500000 0.750167 0.500000 O\n",
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{
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"id": "mp-1037122",
"created_at": "2022-09-04T14:42:19.055167Z",
"structure_string": "Mg30 Ti1 Co1 O32\n1.0\n8.536040 0.000000 0.000000\n0.000000 8.536040 0.000000\n0.000000 0.000000 8.522993\nMg Ti Co O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250912 0.245042 Mg\n0.000000 0.250912 0.754958 Mg\n0.000000 0.749088 0.245042 Mg\n0.000000 0.749088 0.754958 Mg\n0.500000 0.250035 0.248925 Mg\n0.500000 0.250035 0.751075 Mg\n0.500000 0.749965 0.248925 Mg\n0.500000 0.749965 0.751075 Mg\n0.250912 0.000000 0.245042 Mg\n0.250912 0.000000 0.754958 Mg\n0.250035 0.500000 0.248925 Mg\n0.250035 0.500000 0.751075 Mg\n0.749088 0.000000 0.245042 Mg\n0.749088 0.000000 0.754958 Mg\n0.749965 0.500000 0.248925 Mg\n0.749965 0.500000 0.751075 Mg\n0.247905 0.247905 0.000000 Mg\n0.251370 0.251370 0.500000 Mg\n0.247905 0.752095 0.000000 Mg\n0.251370 0.748630 0.500000 Mg\n0.752095 0.247905 0.000000 Mg\n0.748630 0.251370 0.500000 Mg\n0.752095 0.752095 0.000000 Mg\n0.748630 0.748630 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Co\n0.260258 0.000000 0.000000 O\n0.249617 0.000000 0.500000 O\n0.251136 0.500000 0.000000 O\n0.249923 0.500000 0.500000 O\n0.739742 0.000000 0.000000 O\n0.750383 0.000000 0.500000 O\n0.748864 0.500000 0.000000 O\n0.750077 0.500000 0.500000 O\n0.249168 0.249168 0.250631 O\n0.249168 0.249168 0.749369 O\n0.249168 0.750832 0.250631 O\n0.249168 0.750832 0.749369 O\n0.750832 0.249168 0.250631 O\n0.750832 0.249168 0.749369 O\n0.750832 0.750832 0.250631 O\n0.750832 0.750832 0.749369 O\n0.000000 0.000000 0.264983 O\n0.000000 0.000000 0.735017 O\n0.000000 0.500000 0.252209 O\n0.000000 0.500000 0.747791 O\n0.500000 0.000000 0.252209 O\n0.500000 0.000000 0.747791 O\n0.500000 0.500000 0.250826 O\n0.500000 0.500000 0.749174 O\n0.000000 0.260258 0.000000 O\n0.000000 0.249617 0.500000 O\n0.000000 0.739742 0.000000 O\n0.000000 0.750383 0.500000 O\n0.500000 0.251136 0.000000 O\n0.500000 0.249923 0.500000 O\n0.500000 0.748864 0.000000 O\n0.500000 0.750077 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Ti",
"density": 3.6042237362365235,
"density_atomic": 0.10305639802945689,
"volume": 621.0191819600245,
"volume_molar": 5.843538950661438,
"formula_full": "Mg30 Ti1 Co1 O32",
"formula_reduced": "Mg30TiCoO32",
"formula_anonymous": "ABC30D32",
"energy": -412.07425791,
"energy_per_atom": -6.43866027984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.45225791,
"band_gap": 0.4455999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9960624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.172000Z",
"spacegroup": 123
}
]
}