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{
"id": "mp-850892",
"created_at": "2022-09-04T14:47:06.194876Z",
"structure_string": "Li12 Mn5 V3 P12 O48\n1.0\n8.677494 0.000000 0.000000\n0.004508 8.691918 0.000000\n0.386208 0.048245 12.313589\nLi Mn V P O\n12 5 3 12 48\ndirect\n0.923063 0.080461 0.697178 Li\n0.918222 0.697459 0.761504 Li\n0.791837 0.783230 0.175205 Li\n0.708782 0.280499 0.325808 Li\n0.584505 0.194056 0.739034 Li\n0.574988 0.582386 0.802793 Li\n0.422879 0.419008 0.197688 Li\n0.417118 0.803834 0.263171 Li\n0.291791 0.716953 0.674947 Li\n0.207290 0.216556 0.827077 Li\n0.087228 0.305027 0.238180 Li\n0.077220 0.920094 0.301422 Li\n0.747686 0.034575 0.896704 Mn\n0.747635 0.959418 0.390787 Mn\n0.247219 0.540956 0.890759 Mn\n0.253521 0.964845 0.104180 Mn\n0.248540 0.465963 0.396506 Mn\n0.752460 0.530944 0.608433 V\n0.752510 0.459824 0.111137 V\n0.252796 0.037736 0.610046 V\n0.963720 0.250760 0.493852 P\n0.894804 0.382930 0.852278 P\n0.898375 0.103226 0.152371 P\n0.603082 0.600592 0.351245 P\n0.603752 0.883605 0.642873 P\n0.539549 0.748082 0.007132 P\n0.462880 0.248201 0.994730 P\n0.396061 0.117180 0.355519 P\n0.395778 0.396103 0.653412 P\n0.100477 0.898561 0.847311 P\n0.104024 0.616718 0.141985 P\n0.039074 0.752121 0.507020 P\n0.955591 0.868210 0.433941 O\n0.919606 0.888406 0.851482 O\n0.931904 0.681845 0.596541 O\n0.928550 0.594343 0.165295 O\n0.894288 0.369518 0.572974 O\n0.855860 0.212319 0.820270 O\n0.851161 0.410798 0.971285 O\n0.857463 0.982023 0.244170 O\n0.843177 0.266843 0.187546 O\n0.831368 0.175944 0.433163 O\n0.829399 0.046571 0.049116 O\n0.804071 0.500206 0.781317 O\n0.697104 0.002966 0.706810 O\n0.671653 0.549670 0.456776 O\n0.670931 0.667906 0.068142 O\n0.654908 0.761445 0.309446 O\n0.635719 0.901673 0.519646 O\n0.641711 0.714289 0.678109 O\n0.643303 0.477975 0.261510 O\n0.608631 0.866908 0.926946 O\n0.570879 0.177961 0.903732 O\n0.575270 0.387537 0.650616 O\n0.570828 0.098854 0.331463 O\n0.549276 0.364964 0.065786 O\n0.454757 0.633172 0.934788 O\n0.428623 0.904917 0.667237 O\n0.421781 0.610509 0.354050 O\n0.432432 0.817799 0.098609 O\n0.398297 0.129204 0.077719 O\n0.356851 0.518216 0.745402 O\n0.356878 0.287626 0.321711 O\n0.355988 0.093907 0.476512 O\n0.342072 0.232612 0.689240 O\n0.330798 0.323907 0.933951 O\n0.326364 0.454313 0.550259 O\n0.303088 0.997403 0.291237 O\n0.197706 0.498243 0.206960 O\n0.171280 0.953527 0.950854 O\n0.172232 0.832695 0.567210 O\n0.152838 0.737274 0.807443 O\n0.139480 0.020344 0.756018 O\n0.136339 0.599049 0.019194 O\n0.141252 0.786346 0.177782 O\n0.109168 0.633106 0.426866 O\n0.070205 0.401796 0.829919 O\n0.072181 0.323135 0.403212 O\n0.078862 0.114508 0.150090 O\n0.049009 0.135318 0.565368 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9509395435444814,
"density_atomic": 0.08613812036343739,
"volume": 928.7409530468137,
"volume_molar": 6.99126093603058,
"formula_full": "Li12 Mn5 V3 P12 O48",
"formula_reduced": "Li12Mn5V3(PO4)12",
"formula_anonymous": "A3B5C12D12E48",
"energy": -608.63632193,
"energy_per_atom": -7.607954024125,
"energy_above_hull": null,
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"energy_uncorrected": -562.22032193,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.295000Z",
"spacegroup": 1
},
{
"id": "mp-850893",
"created_at": "2022-09-04T14:44:25.548364Z",
"structure_string": "Li9 V12 Fe7 O48\n1.0\n5.124591 0.000000 0.000000\n0.033699 10.212873 0.000000\n0.130408 0.076991 17.440561\nLi V Fe O\n9 12 7 48\ndirect\n0.757657 0.581164 0.969829 Li\n0.733747 0.251897 0.302082 Li\n0.751525 0.746782 0.798793 Li\n0.747253 0.415159 0.470639 Li\n0.599361 0.251370 0.752043 Li\n0.402757 0.751069 0.247984 Li\n0.253126 0.914356 0.529503 Li\n0.243031 0.252252 0.202218 Li\n0.259527 0.750651 0.698903 Li\n0.786588 0.253321 0.943475 V\n0.785469 0.974745 0.656235 V\n0.789883 0.527117 0.651018 V\n0.720522 0.473091 0.152466 V\n0.717875 0.029523 0.156365 V\n0.722995 0.746882 0.443100 V\n0.277504 0.245739 0.555746 V\n0.284122 0.971421 0.846332 V\n0.275115 0.524250 0.844266 V\n0.212975 0.474275 0.344081 V\n0.208503 0.026352 0.348474 V\n0.218004 0.752653 0.057938 V\n0.904272 0.750932 0.251602 Fe\n0.756758 0.924261 0.972805 Fe\n0.735685 0.067837 0.475610 Fe\n0.264648 0.568010 0.523834 Fe\n0.248929 0.432471 0.026251 Fe\n0.253441 0.078564 0.029768 Fe\n0.098662 0.250025 0.746725 Fe\n0.945047 0.760637 0.996039 O\n0.943894 0.387297 0.369836 O\n0.918301 0.111387 0.379964 O\n0.896256 0.368883 0.209843 O\n0.894680 0.128179 0.213327 O\n0.897733 0.889817 0.466380 O\n0.936431 0.621409 0.464122 O\n0.922932 0.999095 0.073487 O\n0.925772 0.504239 0.074279 O\n0.858460 0.251961 0.847795 O\n0.857412 0.386233 0.704673 O\n0.855529 0.116399 0.708276 O\n0.665275 0.883622 0.204838 O\n0.669697 0.618230 0.203799 O\n0.667745 0.747384 0.344500 O\n0.587892 0.010137 0.573342 O\n0.585634 0.490540 0.573858 O\n0.588849 0.113795 0.966995 O\n0.579019 0.379139 0.966086 O\n0.588768 0.873003 0.712249 O\n0.612398 0.633256 0.706602 O\n0.571453 0.889216 0.876614 O\n0.551986 0.606510 0.868749 O\n0.557571 0.235607 0.493502 O\n0.442666 0.735654 0.504905 O\n0.429734 0.391514 0.122807 O\n0.429714 0.113261 0.126544 O\n0.405693 0.372182 0.287250 O\n0.384141 0.131060 0.291783 O\n0.424690 0.890719 0.035832 O\n0.403604 0.616446 0.035343 O\n0.414755 0.990201 0.425625 O\n0.411886 0.509221 0.425873 O\n0.334210 0.246084 0.653958 O\n0.334667 0.382184 0.791282 O\n0.333694 0.116160 0.796173 O\n0.142453 0.884636 0.295939 O\n0.144474 0.616436 0.291157 O\n0.140965 0.754316 0.154090 O\n0.090661 0.485386 0.927344 O\n0.085256 0.009745 0.929893 O\n0.102741 0.389611 0.532883 O\n0.063615 0.120935 0.535067 O\n0.095732 0.870437 0.793722 O\n0.089368 0.632725 0.787993 O\n0.053599 0.887004 0.630192 O\n0.080580 0.610940 0.619511 O\n0.072434 0.251001 0.007585 O\n",
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.3339708289588015,
"density_atomic": 0.08326183938010348,
"volume": 912.7831016685564,
"volume_molar": 7.232774107365048,
"formula_full": "Li9 V12 Fe7 O48",
"formula_reduced": "Li9V12Fe7O48",
"formula_anonymous": "A7B9C12D48",
"energy": -582.09478396,
"energy_per_atom": -7.659141894210526,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:34.336000Z",
"spacegroup": 1
},
{
"id": "mp-850894",
"created_at": "2022-09-04T14:39:36.715683Z",
"structure_string": "Li2 V3 Cu1 O8\n1.0\n5.196350 -2.956581 0.000000\n5.196350 2.956581 0.000000\n3.514137 0.000000 4.836762\nLi V Cu O\n2 3 1 8\ndirect\n0.875811 0.875811 0.875811 Li\n0.124189 0.124189 0.124189 Li\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 Cu\n0.739411 0.739411 0.739411 O\n0.748845 0.287438 0.748845 O\n0.287438 0.748845 0.748845 O\n0.748845 0.748845 0.287438 O\n0.251155 0.251155 0.712562 O\n0.712562 0.251155 0.251155 O\n0.251155 0.712562 0.251155 O\n0.260589 0.260589 0.260589 O\n",
"nsites": 14,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 4.002760614942102,
"density_atomic": 0.09420092021284164,
"volume": 148.61850572550452,
"volume_molar": 6.392868292998958,
"formula_full": "Li2 V3 Cu1 O8",
"formula_reduced": "Li2V3CuO8",
"formula_anonymous": "AB2C3D8",
"energy": -105.73451814,
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"updated_at": "2021-11-28T01:34:25.741000Z",
"spacegroup": 166
},
{
"id": "mp-850895",
"created_at": "2022-09-04T14:43:20.106999Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n-2.743226 5.059901 -5.382648\n-5.505513 -5.047338 0.084832\n-5.484399 0.019022 0.064342\nLi V O F\n4 2 2 6\ndirect\n0.414021 0.423296 0.709823 Li\n0.691404 0.162733 0.913223 Li\n0.409693 0.882025 0.757256 Li\n0.689028 0.695986 0.874305 Li\n0.990908 0.005534 0.982332 V\n0.990744 0.454693 0.034176 V\n0.867745 0.064800 0.706982 O\n0.871498 0.153114 0.116408 O\n0.357051 0.698871 0.619304 F\n0.652433 0.481975 0.726227 F\n0.110834 0.792766 0.944789 F\n0.113474 0.909811 0.325446 F\n0.357044 0.494081 0.321496 F\n0.652940 0.303185 0.402458 F\n",
"nsites": 14,
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"elements": [
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],
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"volume": 149.8976658606296,
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"formula_full": "Li4 V2 O2 F6",
"formula_reduced": "Li2VOF3",
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"updated_at": "2021-11-28T01:36:06.628000Z",
"spacegroup": 7
},
{
"id": "mp-850897",
"created_at": "2022-09-04T14:44:19.005783Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.516986 0.000000 0.000000\n0.096328 5.540533 0.000000\n0.020558 0.065708 9.992743\nMn O F\n8 13 3\ndirect\n0.023542 0.163183 0.619424 Mn\n0.013097 0.850620 0.367989 Mn\n0.986184 0.140617 0.119322 Mn\n0.009227 0.840817 0.873386 Mn\n0.487623 0.363668 0.883012 Mn\n0.515298 0.352669 0.380033 Mn\n0.517107 0.661817 0.125569 Mn\n0.485496 0.640410 0.630075 Mn\n0.237277 0.109108 0.455859 O\n0.224278 0.116543 0.958497 O\n0.232958 0.889387 0.206558 O\n0.227522 0.885660 0.707617 O\n0.267500 0.606157 0.461375 O\n0.271448 0.396713 0.717948 O\n0.272203 0.614171 0.967796 O\n0.728379 0.385523 0.041854 O\n0.734664 0.612211 0.290251 O\n0.729512 0.385859 0.542015 O\n0.724483 0.610582 0.791242 O\n0.767364 0.108241 0.288001 O\n0.773574 0.890000 0.033609 O\n0.260124 0.379094 0.212258 F\n0.754378 0.120747 0.787029 F\n0.756762 0.876201 0.539283 F\n",
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"formula_full": "Mn8 O13 F3",
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"spacegroup": 1
},
{
"id": "mp-850898",
"created_at": "2022-09-04T14:42:13.143058Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n2.074320 2.712581 -4.065840\n-3.829155 -2.675159 -4.053164\n-5.660744 5.176693 0.195988\nLi Mn B O\n2 4 4 12\ndirect\n0.904654 0.638571 0.696138 Li\n0.095349 0.361429 0.303861 Li\n0.594669 0.565081 0.177387 Mn\n0.907148 0.931418 0.317353 Mn\n0.405335 0.434921 0.822636 Mn\n0.092842 0.068582 0.682646 Mn\n0.414096 0.738636 0.491774 B\n0.585907 0.261360 0.508228 B\n0.926980 0.281627 0.995014 B\n0.073016 0.718375 0.004980 B\n0.325686 0.644593 0.986090 O\n0.674309 0.355411 0.013906 O\n0.947171 0.833418 0.871621 O\n0.052820 0.166585 0.128377 O\n0.042573 0.350583 0.828614 O\n0.957427 0.649418 0.171382 O\n0.162579 0.797415 0.518473 O\n0.837427 0.202580 0.481527 O\n0.561340 0.642950 0.628239 O\n0.438668 0.357047 0.371756 O\n0.532733 0.793196 0.323002 O\n0.467270 0.206805 0.676997 O\n",
"nsites": 22,
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"B",
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],
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"volume": 248.87389227457712,
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"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -179.82459328,
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"updated_at": "2021-11-28T01:35:38.290000Z",
"spacegroup": 2
},
{
"id": "mp-850899",
"created_at": "2022-09-04T14:47:19.737333Z",
"structure_string": "Mn6 O2 F16\n1.0\n5.155253 0.010328 -0.074179\n2.586407 4.484791 -0.102201\n-0.197398 0.420675 13.419092\nMn O F\n6 2 16\ndirect\n0.008343 0.966759 0.005638 Mn\n0.006697 0.025533 0.505022 Mn\n0.326851 0.318738 0.661218 Mn\n0.330906 0.351826 0.161588 Mn\n0.670609 0.642974 0.833333 Mn\n0.673191 0.684398 0.333279 Mn\n0.039523 0.290796 0.583302 O\n0.041680 0.670575 0.085278 O\n0.020093 0.400090 0.248142 F\n0.264734 0.050025 0.081074 F\n0.407793 0.963043 0.752579 F\n0.262295 0.691232 0.580846 F\n0.605680 0.021267 0.250328 F\n0.670586 0.064510 0.578534 F\n0.321277 0.724119 0.924239 F\n0.411961 0.626533 0.251443 F\n0.598349 0.375397 0.750871 F\n0.670255 0.267633 0.078699 F\n0.319308 0.953911 0.423706 F\n0.733168 0.341800 0.415793 F\n0.934668 0.315325 0.915922 F\n0.734371 0.921964 0.915798 F\n0.011938 0.582922 0.746495 F\n0.935723 0.748628 0.416873 F\n",
"nsites": 24,
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"elements": [
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"volume": 309.96953834064874,
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"formula_full": "Mn6 O2 F16",
"formula_reduced": "Mn3OF8",
"formula_anonymous": "AB3C8",
"energy": -156.53955671,
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"updated_at": "2021-11-28T01:38:02.932000Z",
"spacegroup": 9
},
{
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{
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{
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"structure_string": "Li4 Cr3 Fe3 O12\n1.0\n0.000000 4.488462 8.518328\n2.845898 0.000000 8.518328\n2.845898 4.488462 0.000000\nLi Cr Fe O\n4 3 3 12\ndirect\n0.579900 0.579900 0.920100 Li\n0.920100 0.920100 0.579900 Li\n0.330346 0.330346 0.669654 Li\n0.669654 0.669654 0.330346 Li\n0.835611 0.835611 0.164389 Cr\n0.164389 0.164389 0.835611 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.750000 0.750000 Fe\n0.414485 0.414485 0.085515 Fe\n0.085515 0.085515 0.414485 Fe\n0.969330 0.530670 0.969330 O\n0.201213 0.625273 0.854245 O\n0.622871 0.050523 0.929993 O\n0.854245 0.319269 0.201213 O\n0.050523 0.622871 0.396613 O\n0.396613 0.929993 0.050523 O\n0.278952 0.721048 0.278952 O\n0.625273 0.201213 0.319269 O\n0.530670 0.969330 0.530670 O\n0.929993 0.396613 0.622871 O\n0.319269 0.854245 0.625273 O\n0.721048 0.278952 0.721048 O\n",
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{
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}