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{
"id": "mp-756858",
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"structure_string": "Li2 V6 O16\n1.0\n3.645203 0.000000 0.000000\n0.000000 6.835726 0.000000\n0.000000 2.983583 11.638655\nLi V O\n2 6 16\ndirect\n0.000000 0.180262 0.319692 Li\n0.500000 0.528834 0.050718 Li\n0.500000 0.265714 0.798252 V\n0.000000 0.691711 0.464704 V\n0.500000 0.120190 0.077430 V\n0.000000 0.878235 0.916684 V\n0.500000 0.308845 0.536075 V\n0.000000 0.738382 0.200443 V\n0.000000 0.184279 0.827349 O\n0.500000 0.325183 0.956086 O\n0.500000 0.605595 0.459606 O\n0.500000 0.497056 0.724342 O\n0.000000 0.870923 0.323650 O\n0.000000 0.826766 0.556397 O\n0.000000 0.044251 0.076068 O\n0.000000 0.761979 0.815997 O\n0.500000 0.240909 0.182264 O\n0.500000 0.945719 0.932650 O\n0.500000 0.179465 0.436951 O\n0.500000 0.139542 0.673658 O\n0.000000 0.502694 0.276244 O\n0.000000 0.393064 0.540384 O\n0.000000 0.666873 0.048536 O\n0.500000 0.808260 0.172790 O\n",
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{
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"structure_string": "V4 Sn1 O12\n1.0\n4.588742 5.186146 0.000000\n-4.588742 5.186146 0.000000\n0.000000 2.135641 5.591198\nV Sn O\n4 1 12\ndirect\n0.795185 0.613069 0.011094 V\n0.609163 0.787729 0.524126 V\n0.386931 0.204815 0.988906 V\n0.212271 0.390837 0.475874 V\n0.082134 0.917866 0.500000 Sn\n0.973385 0.788948 0.855757 O\n0.909922 0.392722 0.054420 O\n0.791319 0.956405 0.444888 O\n0.640696 0.628635 0.800876 O\n0.607278 0.090078 0.945580 O\n0.649875 0.650729 0.304350 O\n0.371365 0.359304 0.199124 O\n0.371638 0.903176 0.557803 O\n0.349271 0.350125 0.695650 O\n0.211052 0.026615 0.144243 O\n0.096824 0.628362 0.442197 O\n0.043595 0.208681 0.555112 O\n",
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"formula_full": "V4 Sn1 O12",
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"spacegroup": 5
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{
"id": "mp-756856",
"created_at": "2022-09-04T14:39:36.595188Z",
"structure_string": "Li5 Fe7 O12\n1.0\n4.511166 2.592217 0.000000\n-4.511166 2.592217 0.000000\n0.000000 1.792949 9.709290\nLi Fe O\n5 7 12\ndirect\n0.832888 0.667827 0.255453 Li\n0.675422 0.839034 0.744721 Li\n0.332173 0.167112 0.744547 Li\n0.160966 0.324578 0.255279 Li\n0.083909 0.916091 0.500000 Li\n0.923800 0.076200 0.000000 Fe\n0.003314 0.511900 0.748843 Fe\n0.750097 0.249903 0.500000 Fe\n0.488100 0.996686 0.251157 Fe\n0.577027 0.422973 0.000000 Fe\n0.420061 0.579939 0.500000 Fe\n0.245916 0.754084 0.000000 Fe\n0.043059 0.237562 0.619905 O\n0.762438 0.956941 0.380095 O\n0.863382 0.350715 0.122364 O\n0.649285 0.136618 0.877636 O\n0.710189 0.527303 0.619409 O\n0.472697 0.289811 0.380591 O\n0.554092 0.732140 0.124505 O\n0.267860 0.445908 0.875495 O\n0.379485 0.859345 0.623088 O\n0.140655 0.620515 0.376912 O\n0.201980 0.038799 0.131591 O\n0.961201 0.798020 0.868409 O\n",
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"formula_full": "Li5 Fe7 O12",
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{
"id": "mp-756855",
"created_at": "2022-09-04T14:40:27.009414Z",
"structure_string": "Li5 Cr2 Ni3 O10\n1.0\n5.062160 0.000000 0.000000\n0.850588 5.026343 0.000000\n2.415158 2.059364 6.976983\nLi Cr Ni O\n5 2 3 10\ndirect\n0.504914 0.788415 0.402187 Li\n0.503557 0.595176 0.797221 Li\n0.000000 0.500000 0.500000 Li\n0.496443 0.404824 0.202779 Li\n0.495086 0.211585 0.597813 Li\n0.006394 0.890241 0.695818 Cr\n0.993606 0.109759 0.304182 Cr\n0.500000 0.000000 0.000000 Ni\n0.998671 0.301364 0.899022 Ni\n0.001329 0.698636 0.100978 Ni\n0.233346 0.948191 0.845448 O\n0.764294 0.663281 0.941364 O\n0.773443 0.870428 0.549725 O\n0.231228 0.775498 0.245297 O\n0.229605 0.568956 0.659156 O\n0.770395 0.431044 0.340844 O\n0.768772 0.224502 0.754703 O\n0.226557 0.129572 0.450275 O\n0.235706 0.336719 0.058636 O\n0.766654 0.051809 0.154552 O\n",
"nsites": 20,
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"formula_full": "Li5 Cr2 Ni3 O10",
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"formula_anonymous": "A2B3C5D10",
"energy": -133.06002134,
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{
"id": "mp-756854",
"created_at": "2022-09-04T14:48:12.272007Z",
"structure_string": "Sr2 Li1 Nb3 O10\n1.0\n2.821371 2.826738 0.000000\n-2.821371 2.826738 0.000000\n0.000000 2.826581 13.668966\nSr Li Nb O\n2 1 3 10\ndirect\n0.586351 0.580715 0.332926 Sr\n0.419285 0.413649 0.667074 Sr\n0.749960 0.250040 0.000000 Li\n0.994130 0.005870 0.500000 Nb\n0.838828 0.838030 0.823177 Nb\n0.161970 0.161172 0.176823 Nb\n0.925018 0.929359 0.645678 O\n0.354009 0.854513 0.791710 O\n0.772642 0.772596 0.954768 O\n0.145487 0.645991 0.208290 O\n0.227404 0.227358 0.045232 O\n0.070641 0.074982 0.354322 O\n0.483821 0.044178 0.499749 O\n0.851562 0.352045 0.796169 O\n0.955822 0.516179 0.500251 O\n0.647955 0.148438 0.203831 O\n",
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"formula_full": "Sr2 Li1 Nb3 O10",
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{
"id": "mp-756853",
"created_at": "2022-09-04T14:47:04.394681Z",
"structure_string": "Li2 B2 Sb2 O6\n1.0\n5.143890 0.000000 0.000000\n-2.556248 5.127789 0.000000\n-0.842757 -0.880011 6.230011\nLi B Sb O\n2 2 2 6\ndirect\n0.125332 0.401905 0.653508 Li\n0.874668 0.598095 0.346492 Li\n0.835914 0.810620 0.733130 B\n0.164086 0.189380 0.266870 B\n0.470260 0.007461 0.761645 Sb\n0.529740 0.992539 0.238355 Sb\n0.948334 0.081022 0.773324 O\n0.532192 0.671028 0.727436 O\n0.008077 0.691299 0.687268 O\n0.991923 0.308701 0.312732 O\n0.467808 0.328972 0.272564 O\n0.051666 0.918978 0.226676 O\n",
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"formula_full": "Li2 B2 Sb2 O6",
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{
"id": "mp-756852",
"created_at": "2022-09-04T14:41:58.896594Z",
"structure_string": "Tb4 Nb4 O16\n1.0\n5.386513 0.000000 0.000000\n0.000000 7.611893 0.000000\n0.000000 1.125027 7.590306\nTb Nb O\n4 4 16\ndirect\n0.279938 0.645418 0.608815 Tb\n0.220062 0.645418 0.108815 Tb\n0.779938 0.354582 0.891185 Tb\n0.720062 0.354582 0.391185 Tb\n0.767752 0.835127 0.811258 Nb\n0.732248 0.835127 0.311258 Nb\n0.267752 0.164873 0.688742 Nb\n0.232248 0.164873 0.188742 Nb\n0.102525 0.933929 0.689338 O\n0.397475 0.933929 0.189338 O\n0.627692 0.827759 0.562128 O\n0.872308 0.827759 0.062128 O\n0.499665 0.672020 0.880005 O\n0.990899 0.609718 0.828208 O\n0.000335 0.672020 0.380005 O\n0.509101 0.609718 0.328208 O\n0.490899 0.390282 0.671792 O\n0.999665 0.327980 0.619995 O\n0.009101 0.390282 0.171792 O\n0.500335 0.327980 0.119995 O\n0.127692 0.172241 0.937872 O\n0.372308 0.172241 0.437872 O\n0.602525 0.066071 0.810662 O\n0.897475 0.066071 0.310662 O\n",
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{
"id": "mp-756851",
"created_at": "2022-09-04T14:39:36.424843Z",
"structure_string": "Al2 Cr4 O8\n1.0\n0.000000 4.200406 4.200406\n4.200406 0.000000 4.200406\n4.200406 4.200406 0.000000\nAl Cr O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.625000 0.625000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.875092 0.875092 0.374724 O\n0.875092 0.374724 0.875092 O\n0.374724 0.875092 0.875092 O\n0.875092 0.875092 0.875092 O\n0.374908 0.374908 0.374908 O\n0.875276 0.374908 0.374908 O\n0.374908 0.875276 0.374908 O\n0.374908 0.374908 0.875276 O\n",
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"formula_full": "Al2 Cr4 O8",
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{
"id": "mp-756850",
"created_at": "2022-09-04T14:42:20.458639Z",
"structure_string": "Lu6 Al6 O18\n1.0\n3.229392 -5.618361 0.000000\n3.229392 5.618361 0.000000\n0.000000 0.000000 10.246096\nLu Al O\n6 6 18\ndirect\n0.831430 0.168570 0.500000 Lu\n0.831430 0.168570 0.000000 Lu\n0.168570 0.831430 0.500000 Lu\n0.168570 0.831430 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.556244 0.834321 0.250000 Al\n0.165679 0.443756 0.750000 Al\n0.834321 0.556244 0.250000 Al\n0.443756 0.165679 0.750000 Al\n0.881716 0.881716 0.750000 Al\n0.118284 0.118284 0.250000 Al\n0.892773 0.162665 0.750000 O\n0.837335 0.107226 0.250000 O\n0.479397 0.833639 0.085989 O\n0.479397 0.833639 0.414011 O\n0.166361 0.520603 0.585989 O\n0.166361 0.520603 0.914011 O\n0.833639 0.479397 0.085989 O\n0.833639 0.479397 0.414011 O\n0.520603 0.166361 0.585989 O\n0.520603 0.166361 0.914011 O\n0.107227 0.837335 0.250000 O\n0.162665 0.892774 0.750000 O\n0.441963 0.441963 0.750000 O\n0.814525 0.814525 0.581027 O\n0.814525 0.814525 0.918973 O\n0.185475 0.185475 0.081027 O\n0.185475 0.185475 0.418973 O\n0.558037 0.558037 0.250000 O\n",
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{
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"structure_string": "Li1 Fe1 F4\n1.0\n3.248885 -3.439238 0.000000\n3.248885 3.439238 0.000000\n0.000000 0.000000 3.093017\nLi Fe F\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.792453 0.792453 0.000000 F\n0.689119 0.310881 0.500000 F\n0.207547 0.207547 0.000000 F\n0.310881 0.689119 0.500000 F\n",
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{
"id": "mp-756848",
"created_at": "2022-09-04T14:42:01.495659Z",
"structure_string": "Fe8 O14 F2\n1.0\n3.214618 6.844495 0.000000\n-3.214618 6.844495 0.000000\n0.000000 3.202055 5.832053\nFe O F\n8 14 2\ndirect\n0.243831 0.243831 0.763259 Fe\n0.756169 0.756169 0.236741 Fe\n0.000000 0.000000 0.000000 Fe\n0.875711 0.875711 0.622416 Fe\n0.374773 0.374773 0.100693 Fe\n0.124289 0.124289 0.377584 Fe\n0.625227 0.625227 0.899307 Fe\n0.500000 0.500000 0.500000 Fe\n0.556928 0.941952 0.754075 O\n0.443072 0.058048 0.245925 O\n0.941952 0.556928 0.754075 O\n0.877753 0.877753 0.311501 O\n0.882270 0.882270 0.923203 O\n0.122247 0.122247 0.688499 O\n0.802734 0.197266 0.500000 O\n0.312341 0.687659 0.000000 O\n0.058048 0.443072 0.245925 O\n0.197266 0.802734 0.500000 O\n0.687659 0.312341 0.000000 O\n0.117730 0.117730 0.076797 O\n0.374914 0.374914 0.804643 O\n0.625086 0.625086 0.195357 O\n0.371833 0.371833 0.424229 F\n0.628167 0.628167 0.575771 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.585840573049909,
"density_atomic": 0.09351666298728815,
"volume": 256.63875541904605,
"volume_molar": 6.43964462335295,
"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
"energy": -175.98732522,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -147.39732522,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:41.270000Z",
"spacegroup": 12
},
{
"id": "mp-756847",
"created_at": "2022-09-04T14:47:19.887810Z",
"structure_string": "Li12 V2 Fe2 P4 C4 O28\n1.0\n0.486157 4.993452 -0.000406\n-8.537231 -0.154483 6.540869\n8.538080 0.153288 6.541917\nLi V Fe P C O\n12 2 2 4 4 28\ndirect\n0.796176 0.072362 0.177698 Li\n0.796197 0.572320 0.677647 Li\n0.204404 0.926672 0.823380 Li\n0.203656 0.426794 0.323251 Li\n0.266768 0.873725 0.150941 Li\n0.267363 0.373469 0.650942 Li\n0.267404 0.099143 0.376559 Li\n0.266943 0.599190 0.876275 Li\n0.731725 0.896897 0.620550 Li\n0.729908 0.396505 0.120630 Li\n0.731907 0.129442 0.853088 Li\n0.730110 0.629382 0.353498 Li\n0.790654 0.711865 0.038092 V\n0.791515 0.212050 0.537958 V\n0.210603 0.789801 0.459889 Fe\n0.210797 0.290001 0.960104 Fe\n0.731977 0.919815 0.330334 P\n0.732013 0.419641 0.830186 P\n0.269682 0.080271 0.669657 P\n0.268376 0.580274 0.169675 P\n0.670010 0.356971 0.393052 C\n0.670471 0.856973 0.893028 C\n0.328424 0.643085 0.606685 C\n0.328385 0.143359 0.106962 C\n0.918281 0.342313 0.407730 O\n0.918577 0.842152 0.907908 O\n0.396420 0.072193 0.177896 O\n0.396445 0.572112 0.677827 O\n0.486315 0.296026 0.453919 O\n0.486276 0.796098 0.953731 O\n0.168822 0.162021 0.588022 O\n0.168103 0.662127 0.087976 O\n0.417723 0.909569 0.340789 O\n0.417748 0.409209 0.840440 O\n0.582835 0.090749 0.659175 O\n0.581526 0.590597 0.159324 O\n0.830051 0.837666 0.412537 O\n0.830073 0.337372 0.912276 O\n0.512140 0.703871 0.545365 O\n0.512095 0.204809 0.046298 O\n0.606188 0.928300 0.821822 O\n0.605091 0.428221 0.321875 O\n0.079911 0.656778 0.593408 O\n0.079870 0.156538 0.093163 O\n0.840182 0.880160 0.186342 O\n0.840794 0.380311 0.686260 O\n0.840875 0.063753 0.369713 O\n0.840361 0.563646 0.869830 O\n0.162854 0.121388 0.814642 O\n0.161243 0.621390 0.314615 O\n0.162694 0.935289 0.628516 O\n0.161040 0.435344 0.128513 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P-V",
"density": 2.734262059184135,
"density_atomic": 0.09339559365140793,
"volume": 556.7714489195937,
"volume_molar": 6.447992377967199,
"formula_full": "Li12 V2 Fe2 P4 C4 O28",
"formula_reduced": "Li6VFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -379.23432868,
"energy_per_atom": -7.292967859230769,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -352.08632868,
"band_gap": 2.6203000000000003,
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"is_magnetic": true,
"total_magnetization": 8.0187634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.006000Z",
"spacegroup": 6
}
]
}