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{
"id": "mp-754315",
"created_at": "2022-09-04T14:41:49.218112Z",
"structure_string": "Li3 V4 Sn1 O12\n1.0\n5.138982 0.000000 0.000000\n0.028502 5.475643 0.000000\n0.069844 0.649040 7.380649\nLi V Sn O\n3 4 1 12\ndirect\n0.501219 0.937002 0.210515 Li\n0.995733 0.424195 0.213768 Li\n0.501654 0.936460 0.718992 Li\n0.978994 0.976911 0.018784 V\n0.512885 0.511563 0.488208 V\n0.020442 0.001375 0.497809 V\n0.484608 0.493432 0.012041 V\n0.000829 0.420863 0.713762 Sn\n0.706266 0.223606 0.582127 O\n0.883889 0.033165 0.251264 O\n0.692858 0.838356 0.960440 O\n0.802322 0.713787 0.586311 O\n0.191701 0.729866 0.073090 O\n0.617821 0.538786 0.261764 O\n0.368339 0.546882 0.758236 O\n0.825618 0.348984 0.959698 O\n0.178780 0.344041 0.462222 O\n0.313967 0.230322 0.076094 O\n0.116278 0.048088 0.772626 O\n0.305795 0.843116 0.452646 O\n",
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{
"id": "mp-754316",
"created_at": "2022-09-04T14:42:40.126507Z",
"structure_string": "Li3 Co1 Ni2 O6\n1.0\n1.422528 6.460538 0.000000\n-1.422528 6.460538 0.000000\n0.000000 1.310464 5.615876\nLi Co Ni O\n3 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.336183 0.336183 0.326447 Li\n0.663817 0.663817 0.673553 Li\n0.000000 0.000000 0.500000 Co\n0.335947 0.335947 0.833618 Ni\n0.664053 0.664053 0.166382 Ni\n0.846311 0.846311 0.596607 O\n0.153689 0.153689 0.403393 O\n0.501084 0.501084 0.724317 O\n0.168649 0.168649 0.934517 O\n0.498916 0.498916 0.275683 O\n0.831351 0.831351 0.065483 O\n",
"nsites": 12,
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"elements": [
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],
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"volume": 103.22312772566123,
"volume_molar": 5.180201707094922,
"formula_full": "Li3 Co1 Ni2 O6",
"formula_reduced": "Li3Co(NiO3)2",
"formula_anonymous": "AB2C3D6",
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"updated_at": "2021-11-28T01:35:53.113000Z",
"spacegroup": 12
},
{
"id": "mp-754317",
"created_at": "2022-09-04T14:39:49.797937Z",
"structure_string": "Nd2 O4\n1.0\n3.790397 0.000000 0.000000\n0.000000 5.277331 0.000000\n0.000000 0.000000 5.444522\nNd O\n2 4\ndirect\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.820369 0.297119 O\n0.000000 0.179631 0.702881 O\n0.500000 0.320369 0.202881 O\n0.500000 0.679631 0.797119 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.374360041436059,
"density_atomic": 0.05509249732575901,
"volume": 108.90775134992191,
"volume_molar": 10.930963474738498,
"formula_full": "Nd2 O4",
"formula_reduced": "NdO2",
"formula_anonymous": "AB2",
"energy": -46.44207444,
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"updated_at": "2021-11-28T01:34:31.950000Z",
"spacegroup": 58
},
{
"id": "mp-754318",
"created_at": "2022-09-04T14:43:08.315932Z",
"structure_string": "Mn2 Zn2 O6\n1.0\n5.493464 0.043055 0.029511\n3.135057 4.511254 0.029511\n3.135057 1.654747 4.196915\nMn Zn O\n2 2 6\ndirect\n0.341017 0.341017 0.341017 Mn\n0.658983 0.658983 0.658983 Mn\n0.133132 0.133132 0.133132 Zn\n0.866868 0.866868 0.866868 Zn\n0.061494 0.718092 0.452814 O\n0.452814 0.061494 0.718092 O\n0.718092 0.452814 0.061494 O\n0.281908 0.547186 0.938506 O\n0.547186 0.938506 0.281908 O\n0.938506 0.281908 0.547186 O\n",
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"density": 5.432539520324601,
"density_atomic": 0.09716792917721974,
"volume": 102.91461477749,
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"formula_full": "Mn2 Zn2 O6",
"formula_reduced": "MnZnO3",
"formula_anonymous": "ABC3",
"energy": -68.66778206000001,
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"updated_at": "2021-11-28T01:36:03.101000Z",
"spacegroup": 148
},
{
"id": "mp-754319",
"created_at": "2022-09-04T14:41:07.529938Z",
"structure_string": "Li3 Nb1 Ni4 O8\n1.0\n3.453052 4.182517 2.491170\n5.182821 -1.597069 2.490700\n1.762885 -2.621384 -5.072520\nLi Nb Ni O\n3 1 4 8\ndirect\n0.500001 0.000000 0.500001 Li\n0.000000 0.500000 0.000001 Li\n0.500001 0.000000 0.000000 Li\n0.500001 0.500001 0.000001 Nb\n0.999999 0.499999 0.499999 Ni\n0.499996 0.499999 0.499998 Ni\n0.000000 0.000002 0.000000 Ni\n0.000000 0.000001 0.499999 Ni\n0.501263 0.260432 0.240823 O\n0.498738 0.739568 0.759177 O\n0.016636 0.750110 0.266539 O\n0.983363 0.249889 0.733462 O\n0.499922 0.258544 0.761391 O\n0.019945 0.738521 0.761388 O\n0.500079 0.741456 0.238610 O\n0.980056 0.261479 0.238613 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Nb-Ni-O",
"density": 5.2052021666078785,
"density_atomic": 0.10525609190751506,
"volume": 152.01020397050894,
"volume_molar": 5.721417782916973,
"formula_full": "Li3 Nb1 Ni4 O8",
"formula_reduced": "Li3Nb(NiO2)4",
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"energy": -109.11296827,
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"updated_at": "2021-11-28T01:35:14.719000Z",
"spacegroup": 12
},
{
"id": "mp-754320",
"created_at": "2022-09-04T14:39:39.556364Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n5.024292 0.000000 0.000000\n-0.009345 6.460194 0.000000\n-0.548878 -0.123339 8.431195\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.744056 0.960914 0.265148 Li\n0.744150 0.532815 0.263693 Li\n0.254230 0.468563 0.732496 Li\n0.775482 0.235499 0.891885 Li\n0.192908 0.248232 0.336255 Mn\n0.809412 0.753957 0.675618 Mn\n0.266556 0.745480 0.416551 P\n0.718161 0.255553 0.584259 P\n0.290522 0.259236 0.044101 C\n0.725636 0.742152 0.959487 C\n0.040727 0.249485 0.069473 O\n0.656230 0.743968 0.100735 O\n0.458432 0.245066 0.174593 O\n0.157584 0.939806 0.327076 O\n0.157904 0.557548 0.313750 O\n0.834912 0.248978 0.416374 O\n0.577252 0.746509 0.434773 O\n0.415411 0.287369 0.553666 O\n0.159459 0.735524 0.584057 O\n0.789834 0.064545 0.683187 O\n0.841110 0.434168 0.690164 O\n0.544101 0.736292 0.836940 O\n0.387588 0.282888 0.911420 O\n0.968004 0.749266 0.918076 O\n",
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],
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"volume": 273.65889289695673,
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"formula_full": "Li4 Mn2 P2 C2 O14",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -180.4004888,
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"updated_at": "2021-11-28T01:34:36.595000Z",
"spacegroup": 1
},
{
"id": "mp-754321",
"created_at": "2022-09-04T14:43:07.034899Z",
"structure_string": "Li4 V3 Cr1 O8\n1.0\n5.972319 0.000000 0.000000\n0.000000 5.196597 0.000000\n0.000000 1.776445 4.898127\nLi V Cr O\n4 3 1 8\ndirect\n0.251899 0.000000 0.000000 Li\n0.748101 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 V\n0.250094 0.500000 0.500000 V\n0.749906 0.500000 0.500000 V\n0.500000 0.500000 0.000000 Cr\n0.253036 0.729432 0.760923 O\n0.746964 0.729432 0.760923 O\n0.500000 0.277960 0.743229 O\n0.500000 0.722040 0.256771 O\n0.000000 0.274838 0.741743 O\n0.253036 0.270568 0.239077 O\n0.000000 0.725162 0.258257 O\n0.746964 0.270568 0.239077 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.938749985475532,
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"volume": 152.0169715607186,
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"formula_full": "Li4 V3 Cr1 O8",
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"formula_anonymous": "AB3C4D8",
"energy": -123.24151745,
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"spacegroup": 10
},
{
"id": "mp-754322",
"created_at": "2022-09-04T14:43:58.682448Z",
"structure_string": "Sr2 Cu1 O4\n1.0\n-1.959857 1.959857 6.209983\n1.959857 -1.959857 6.209983\n1.959857 1.959857 -6.209983\nSr Cu O\n2 1 4\ndirect\n0.359439 0.359439 0.000000 Sr\n0.640561 0.640561 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.157683 0.157683 0.000000 O\n0.842317 0.842317 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Sr2 Cu1 O4",
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"updated_at": "2021-11-28T01:36:11.041000Z",
"spacegroup": 139
},
{
"id": "mp-754323",
"created_at": "2022-09-04T14:41:51.161041Z",
"structure_string": "Tm2 Bi2 O6\n1.0\n5.326480 -2.983564 0.000000\n5.326480 2.983564 0.000000\n3.655273 0.000000 4.889992\nTm Bi O\n2 2 6\ndirect\n0.777988 0.777988 0.777988 Tm\n0.277988 0.277988 0.277988 Tm\n0.992126 0.992126 0.992126 Bi\n0.492126 0.492126 0.492126 Bi\n0.584946 0.924821 0.141709 O\n0.641709 0.424821 0.084946 O\n0.084946 0.641709 0.424821 O\n0.141709 0.584946 0.924821 O\n0.924821 0.141709 0.584946 O\n0.424821 0.084946 0.641709 O\n",
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],
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"density": 9.10093457425762,
"density_atomic": 0.06434076151955868,
"volume": 155.422468802458,
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"formula_full": "Tm2 Bi2 O6",
"formula_reduced": "TmBiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 161
},
{
"id": "mp-754324",
"created_at": "2022-09-04T14:44:04.116985Z",
"structure_string": "Li4 V3 Cr1 O8\n1.0\n1.486476 0.857357 4.892422\n5.946999 0.000368 -0.000633\n-2.973179 5.152019 -0.000923\nLi V Cr O\n4 3 1 8\ndirect\n0.001144 0.996144 0.497649 Li\n0.998845 0.003873 0.002354 Li\n0.999807 0.500064 0.494871 Li\n0.000201 0.499896 0.005108 Li\n0.500005 0.000030 0.750028 V\n0.500015 0.000044 0.250016 V\n0.500018 0.499969 0.749980 V\n0.500046 0.499798 0.249869 Cr\n0.273208 0.242267 0.620775 O\n0.730531 0.256227 0.880771 O\n0.270008 0.245693 0.124208 O\n0.731007 0.259326 0.378721 O\n0.269423 0.743840 0.619295 O\n0.726812 0.757723 0.879228 O\n0.268929 0.740737 0.121302 O\n0.730002 0.754368 0.375826 O\n",
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"volume": 149.91569112952948,
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"formula_full": "Li4 V3 Cr1 O8",
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"spacegroup": 12
},
{
"id": "mp-754325",
"created_at": "2022-09-04T14:42:07.373942Z",
"structure_string": "Li3 Fe4 B4 O12\n1.0\n-5.238367 0.000000 0.000000\n2.614915 4.564361 0.000000\n-0.066874 -0.257406 -10.029329\nLi Fe B O\n3 4 4 12\ndirect\n0.022539 0.349921 0.337400 Li\n0.974624 0.326034 0.833757 Li\n0.989322 0.656053 0.095748 Li\n0.339040 0.326414 0.615501 Fe\n0.311341 0.995106 0.868577 Fe\n0.661229 0.991072 0.120932 Fe\n0.675498 0.673410 0.370183 Fe\n0.661315 0.666884 0.872835 B\n0.664950 0.991694 0.623269 B\n0.342427 0.999954 0.369971 B\n0.334231 0.330712 0.124310 B\n0.628769 0.726473 0.575058 O\n0.668881 0.928409 0.908141 O\n0.397112 0.426023 0.824967 O\n0.420744 0.015893 0.658673 O\n0.077073 0.340352 0.135493 O\n0.940535 0.230991 0.640531 O\n0.087711 0.739583 0.362859 O\n0.908592 0.640343 0.887725 O\n0.612970 0.028633 0.332327 O\n0.603252 0.579223 0.159562 O\n0.329512 0.075466 0.080892 O\n0.337079 0.256872 0.414574 O\n",
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"elements": [
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"volume": 239.7992308515408,
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"formula_full": "Li3 Fe4 B4 O12",
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},
{
"id": "mp-754326",
"created_at": "2022-09-04T14:45:13.974409Z",
"structure_string": "Na1 Ag1 O2\n1.0\n1.523925 3.315551 0.000000\n-1.523925 3.315551 0.000000\n0.000000 3.231252 5.464003\nNa Ag O\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ag\n0.427553 0.427553 0.244629 O\n0.572447 0.572447 0.755371 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Ag",
"O"
],
"chemical_system": "Ag-Na-O",
"density": 4.897728213300405,
"density_atomic": 0.07244355600398933,
"volume": 55.21540107417874,
"volume_molar": 8.312872934713988,
"formula_full": "Na1 Ag1 O2",
"formula_reduced": "NaAgO2",
"formula_anonymous": "ABC2",
"energy": -18.09338629,
"energy_per_atom": -4.5233465725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.71938629,
"band_gap": 0.5911,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.183000Z",
"spacegroup": 12
}
]
}