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{
"id": "mp-756597",
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{
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{
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"created_at": "2022-09-04T14:45:32.668852Z",
"structure_string": "La8 Zn4 O16\n1.0\n3.850600 0.000000 0.000000\n0.000000 11.121643 0.000000\n0.000000 0.000000 11.449315\nLa Zn O\n8 4 16\ndirect\n0.250000 0.312138 0.902426 La\n0.250000 0.909710 0.887728 La\n0.750000 0.409710 0.612272 La\n0.750000 0.812138 0.597574 La\n0.250000 0.187862 0.402426 La\n0.250000 0.590290 0.387728 La\n0.750000 0.090290 0.112272 La\n0.750000 0.687862 0.097574 La\n0.250000 0.618598 0.809928 Zn\n0.750000 0.118598 0.690072 Zn\n0.250000 0.881402 0.309928 Zn\n0.750000 0.381402 0.190072 Zn\n0.250000 0.110311 0.982590 O\n0.250000 0.660081 0.971601 O\n0.750000 0.265349 0.777298 O\n0.250000 0.465474 0.742082 O\n0.750000 0.965474 0.757918 O\n0.250000 0.765349 0.722702 O\n0.750000 0.160081 0.528399 O\n0.750000 0.610311 0.517410 O\n0.250000 0.389689 0.482590 O\n0.250000 0.839919 0.471601 O\n0.750000 0.234651 0.277298 O\n0.250000 0.034526 0.242082 O\n0.750000 0.534526 0.257918 O\n0.250000 0.734651 0.222702 O\n0.750000 0.339919 0.028399 O\n0.750000 0.889689 0.017410 O\n",
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"formula_full": "La8 Zn4 O16",
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{
"id": "mp-7566",
"created_at": "2022-09-04T14:45:11.160399Z",
"structure_string": "In2 P2 O8\n1.0\n2.691104 -4.080372 0.000000\n2.691104 4.080372 0.000000\n0.000000 0.000000 6.928362\nIn P O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.650080 0.349920 0.750000 P\n0.349920 0.650080 0.250000 P\n0.251860 0.748140 0.062384 O\n0.748140 0.251860 0.562384 O\n0.748140 0.251860 0.937616 O\n0.251860 0.748140 0.437616 O\n0.702040 0.775046 0.250000 O\n0.297960 0.224954 0.750000 O\n0.775046 0.702040 0.750000 O\n0.224954 0.297960 0.250000 O\n",
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"formula_full": "In2 P2 O8",
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"updated_at": "2021-11-28T01:36:54.271000Z",
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{
"id": "mp-756600",
"created_at": "2022-09-04T14:42:51.919239Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.405171 2.576551 0.000000\n-4.405171 2.576551 0.000000\n0.000000 1.645927 9.526755\nLi Mn O\n7 5 12\ndirect\n0.742712 0.257288 0.500000 Li\n0.824572 0.651449 0.264515 Li\n0.678437 0.847670 0.734440 Li\n0.348551 0.175428 0.735485 Li\n0.152330 0.321563 0.265560 Li\n0.255940 0.744060 0.000000 Li\n0.078859 0.921141 0.500000 Li\n0.926919 0.073081 0.000000 Mn\n0.995389 0.508033 0.740078 Mn\n0.491967 0.004611 0.259922 Mn\n0.585449 0.414551 0.000000 Mn\n0.419400 0.580600 0.500000 Mn\n0.059428 0.251239 0.622782 O\n0.748761 0.940572 0.377218 O\n0.840175 0.344091 0.126405 O\n0.655909 0.159825 0.873595 O\n0.695883 0.550337 0.616931 O\n0.449663 0.304117 0.383069 O\n0.578956 0.720049 0.107386 O\n0.279951 0.421044 0.892614 O\n0.349831 0.837839 0.630725 O\n0.162161 0.650169 0.369275 O\n0.244371 0.065612 0.121251 O\n0.934388 0.755629 0.878749 O\n",
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"formula_full": "Li7 Mn5 O12",
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{
"id": "mp-756601",
"created_at": "2022-09-04T14:40:14.368304Z",
"structure_string": "Li4 Ti1 Ni3 O8\n1.0\n2.912785 1.633132 9.681014\n-2.912820 1.633136 9.681022\n-0.000024 -0.103248 14.539651\nLi Ti Ni O\n4 1 3 8\ndirect\n0.999995 0.499997 0.500004 Li\n0.999996 0.000001 0.500002 Li\n0.499999 0.500005 0.499996 Li\n0.499992 0.000000 0.500004 Li\n0.999997 0.000002 0.000001 Ti\n0.000093 0.499930 0.999991 Ni\n0.499999 0.500002 0.999998 Ni\n0.499952 0.000068 0.999989 Ni\n0.005351 0.524081 0.234875 O\n0.994645 0.475917 0.765129 O\n0.995101 0.995130 0.268036 O\n0.511345 0.511381 0.727612 O\n0.004894 0.004871 0.731966 O\n0.488648 0.488620 0.272390 O\n0.524098 0.005360 0.234857 O\n0.475893 0.994636 0.765150 O\n",
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"formula_full": "Li4 Ti1 Ni3 O8",
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{
"id": "mp-756602",
"created_at": "2022-09-04T14:42:14.059265Z",
"structure_string": "Li3 Mn4 Cr1 O8\n1.0\n2.995125 5.371951 0.000000\n-2.995125 5.371951 0.000000\n0.000000 3.330956 4.988808\nLi Mn Cr O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Cr\n0.269609 0.269609 0.250323 O\n0.252859 0.736089 0.763338 O\n0.736089 0.252859 0.763338 O\n0.751154 0.751154 0.267830 O\n0.248846 0.248846 0.732170 O\n0.263911 0.747141 0.236662 O\n0.747141 0.263911 0.236662 O\n0.730391 0.730391 0.749677 O\n",
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{
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"structure_string": "Li4 Al2 Ni2 O8\n1.0\n5.366026 0.000000 0.000000\n0.000000 4.982075 0.000000\n0.000000 4.985387 6.403518\nLi Al Ni O\n4 2 2 8\ndirect\n0.670995 0.246058 0.248270 Li\n0.168528 0.501975 0.995212 Li\n0.329005 0.246058 0.748270 Li\n0.831472 0.501975 0.495212 Li\n0.326784 0.757833 0.245920 Al\n0.673216 0.757833 0.745920 Al\n0.827924 0.001607 0.000091 Ni\n0.172076 0.001607 0.500091 Ni\n0.315126 0.102144 0.259417 O\n0.813697 0.399109 0.976866 O\n0.839008 0.881455 0.518339 O\n0.355814 0.667020 0.732985 O\n0.684874 0.102144 0.759417 O\n0.186303 0.399109 0.476866 O\n0.160992 0.881455 0.018339 O\n0.644186 0.667020 0.232985 O\n",
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{
"id": "mp-756604",
"created_at": "2022-09-04T14:43:05.143197Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n7.849552 0.031489 0.000250\n0.031486 7.842986 -0.000617\n0.000334 -0.000815 10.125163\nLi Fe P O\n8 4 8 28\ndirect\n0.227072 0.726823 0.264406 Li\n0.227041 0.726916 0.764605 Li\n0.274252 0.225628 0.235298 Li\n0.274170 0.225572 0.735078 Li\n0.725717 0.774360 0.235329 Li\n0.725810 0.774434 0.735115 Li\n0.772891 0.273169 0.264413 Li\n0.772922 0.273089 0.764613 Li\n0.000003 0.000008 0.499394 Fe\n0.500059 0.499972 0.999047 Fe\n0.000190 0.000086 0.999313 Fe\n0.499986 0.499968 0.499350 Fe\n0.140342 0.359685 0.453286 P\n0.140194 0.359846 0.953528 P\n0.360537 0.860522 0.046716 P\n0.360477 0.860620 0.546852 P\n0.639528 0.139461 0.046691 P\n0.639492 0.139360 0.546864 P\n0.859611 0.640306 0.453302 P\n0.859816 0.640227 0.953533 P\n0.999989 0.499998 0.407772 O\n0.000001 0.500008 0.908307 O\n0.500026 0.999995 0.090913 O\n0.499996 0.999980 0.590442 O\n0.152813 0.347121 0.101388 O\n0.152569 0.347381 0.601192 O\n0.346505 0.846631 0.399064 O\n0.347071 0.847092 0.898873 O\n0.653466 0.153355 0.399075 O\n0.652865 0.152917 0.898848 O\n0.847125 0.652849 0.101395 O\n0.847410 0.652632 0.601209 O\n0.082114 0.194606 0.382567 O\n0.081254 0.195162 0.882664 O\n0.196161 0.921865 0.117804 O\n0.196527 0.922844 0.618121 O\n0.305200 0.418264 0.382622 O\n0.304693 0.419135 0.882759 O\n0.421568 0.695903 0.117746 O\n0.422299 0.696406 0.618084 O\n0.578459 0.304065 0.117765 O\n0.577632 0.303570 0.618121 O\n0.694749 0.581691 0.382656 O\n0.695353 0.580900 0.882726 O\n0.803943 0.078133 0.117703 O\n0.803447 0.077178 0.618122 O\n0.917820 0.805362 0.382585 O\n0.918834 0.804908 0.882744 O\n",
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{
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"structure_string": "Nb2 V2 O8\n1.0\n-2.480079 2.480079 5.198674\n2.480079 -2.480079 5.198674\n2.480079 2.480079 -5.198674\nNb V O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 V\n0.750000 0.250000 0.500000 V\n0.575448 0.573941 0.470683 O\n0.323941 0.353258 0.498492 O\n0.854765 0.825448 0.501508 O\n0.646742 0.145235 0.970683 O\n0.103258 0.104765 0.529317 O\n0.895235 0.424552 0.998492 O\n0.426059 0.896742 0.001508 O\n0.174552 0.676059 0.029317 O\n",
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"energy_uncorrected": -102.04733157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999776,
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"updated_at": "2021-11-28T01:37:30.880000Z",
"spacegroup": 88
},
{
"id": "mp-756606",
"created_at": "2022-09-04T14:48:30.845493Z",
"structure_string": "Li4 Fe5 Cu3 O16\n1.0\n5.912868 0.037697 0.039392\n-2.924408 5.066709 0.000296\n0.062943 0.037814 9.501970\nLi Fe Cu O\n4 5 3 16\ndirect\n0.320122 0.660322 0.895363 Li\n0.000428 0.000302 0.996923 Li\n0.012799 0.006210 0.492986 Li\n0.673641 0.336815 0.393406 Li\n0.342069 0.670968 0.491140 Fe\n0.657024 0.828624 0.214413 Fe\n0.655602 0.327938 0.990543 Fe\n0.831094 0.661586 0.715554 Fe\n0.831116 0.169466 0.715521 Fe\n0.169200 0.829290 0.212872 Cu\n0.169375 0.340163 0.212818 Cu\n0.342272 0.171203 0.711450 Cu\n0.166987 0.833885 0.596376 O\n0.044698 0.522197 0.341034 O\n0.322569 0.661396 0.107278 O\n0.008562 0.004099 0.302644 O\n0.015475 0.007627 0.807958 O\n0.167428 0.332590 0.596430 O\n0.493132 0.965868 0.342601 O\n0.493608 0.527659 0.342646 O\n0.319050 0.159577 0.099142 O\n0.679160 0.839494 0.600238 O\n0.514897 0.482129 0.842858 O\n0.514417 0.033148 0.842720 O\n0.663030 0.331516 0.603824 O\n0.816073 0.665176 0.098707 O\n0.960527 0.480247 0.841787 O\n0.815643 0.150805 0.098607 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.380189107711983,
"density_atomic": 0.0980055967912803,
"volume": 285.69796947036394,
"volume_molar": 6.144690667845408,
"formula_full": "Li4 Fe5 Cu3 O16",
"formula_reduced": "Li4Fe5Cu3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -181.81069305,
"energy_per_atom": -6.4932390374999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -159.53869305,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0993841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:02.033000Z",
"spacegroup": 8
},
{
"id": "mp-756607",
"created_at": "2022-09-04T14:40:20.947128Z",
"structure_string": "Li3 Mn4 Sb1 O8\n1.0\n3.197817 5.324285 0.000000\n-3.197817 5.324285 0.000000\n0.000000 3.694717 5.184742\nLi Mn Sb O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.733864 0.733864 0.766748 O\n0.277249 0.733060 0.223263 O\n0.733060 0.277249 0.223263 O\n0.266136 0.266136 0.233252 O\n0.249616 0.249616 0.734598 O\n0.722751 0.266940 0.776737 O\n0.266940 0.722751 0.776737 O\n0.750384 0.750384 0.265402 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.611751019090331,
"density_atomic": 0.09062498243452274,
"volume": 176.55175835824437,
"volume_molar": 6.645122126617839,
"formula_full": "Li3 Mn4 Sb1 O8",
"formula_reduced": "Li3Mn4SbO8",
"formula_anonymous": "AB3C4D8",
"energy": -118.80719887,
"energy_per_atom": -7.425449929375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.63919887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9968806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.475000Z",
"spacegroup": 12
}
]
}