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{
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{
"id": "mp-761098",
"created_at": "2022-09-04T14:39:28.355671Z",
"structure_string": "Li3 Cu3 P2 O8\n1.0\n5.120946 0.000000 0.000000\n0.061059 5.457863 0.000000\n0.080235 0.200895 6.231095\nLi Cu P O\n3 3 2 8\ndirect\n0.500382 0.156554 0.002341 Li\n0.995835 0.332025 0.249658 Li\n0.499636 0.675121 0.253435 Li\n0.011026 0.764241 0.515286 Cu\n0.544954 0.652516 0.722542 Cu\n0.986663 0.349789 0.729866 Cu\n0.002786 0.841441 0.013167 P\n0.496050 0.179462 0.490635 P\n0.106195 0.108253 0.014182 O\n0.699512 0.835838 0.008153 O\n0.105469 0.689445 0.213992 O\n0.606698 0.323034 0.289837 O\n0.193546 0.186899 0.489694 O\n0.595595 0.909090 0.483416 O\n0.589643 0.289374 0.708411 O\n0.123417 0.706917 0.815386 O\n",
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"formula_full": "Li3 Cu3 P2 O8",
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{
"id": "mp-768449",
"created_at": "2022-09-04T14:39:28.275904Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.056271 0.000000 0.000000\n-0.775913 9.767839 0.000000\n-2.519988 -1.934295 13.076194\nLi Ti Cr O\n24 7 5 36\ndirect\n0.158329 0.001531 0.833949 Li\n0.045167 0.001140 0.612052 Li\n0.999425 0.750145 0.251256 Li\n0.333971 0.749654 0.915549 Li\n0.047412 0.498918 0.111893 Li\n0.386011 0.501990 0.780552 Li\n0.161010 0.502330 0.333635 Li\n0.493015 0.498953 0.000827 Li\n0.285120 0.501295 0.553752 Li\n0.333244 0.249871 0.416455 Li\n0.497568 0.998698 0.501756 Li\n0.286396 0.000898 0.052558 Li\n0.624796 0.998787 0.720409 Li\n0.381864 0.000711 0.279022 Li\n0.718081 0.000390 0.945887 Li\n0.667129 0.750150 0.584634 Li\n0.716909 0.498963 0.446065 Li\n0.831320 0.498626 0.667382 Li\n0.624371 0.499059 0.220480 Li\n0.952461 0.499527 0.886709 Li\n0.667328 0.250313 0.084678 Li\n0.830602 0.000372 0.167583 Li\n0.996890 0.249579 0.749638 Li\n0.954730 0.000222 0.387670 Li\n0.230109 0.756793 0.693779 Ti\n0.232653 0.256473 0.194647 Ti\n0.439921 0.248012 0.638690 Ti\n0.554107 0.247061 0.860193 Ti\n0.439879 0.753034 0.139619 Ti\n0.554774 0.746438 0.360755 Ti\n0.881975 0.744948 0.025757 Ti\n0.105989 0.249857 0.973529 Cr\n0.106399 0.750273 0.473570 Cr\n0.784287 0.748698 0.805921 Cr\n0.787703 0.250090 0.307292 Cr\n0.881268 0.248750 0.525572 Cr\n0.998154 0.860809 0.924496 O\n0.061911 0.634891 0.784879 O\n0.999928 0.360836 0.424354 O\n0.138512 0.362361 0.640680 O\n0.260099 0.363315 0.882931 O\n0.338953 0.864878 0.596702 O\n0.063637 0.134624 0.285304 O\n0.186123 0.138613 0.521689 O\n0.401653 0.136156 0.953014 O\n0.143027 0.864500 0.142917 O\n0.261178 0.863919 0.383395 O\n0.480725 0.861455 0.810662 O\n0.331600 0.135057 0.737278 O\n0.190998 0.637014 0.022673 O\n0.401557 0.636120 0.453217 O\n0.526947 0.637420 0.690994 O\n0.332064 0.636288 0.237722 O\n0.660572 0.635721 0.905176 O\n0.339919 0.364604 0.097063 O\n0.663425 0.363380 0.762322 O\n0.481013 0.362085 0.311501 O\n0.602771 0.365238 0.547065 O\n0.818663 0.362288 0.977944 O\n0.666999 0.863730 0.263398 O\n0.528070 0.137804 0.192500 O\n0.733592 0.133859 0.618458 O\n0.853697 0.135952 0.855526 O\n0.596096 0.866535 0.048298 O\n0.818681 0.862225 0.478166 O\n0.931219 0.865606 0.713590 O\n0.667505 0.138395 0.408533 O\n0.737944 0.634428 0.117858 O\n0.854313 0.635748 0.355736 O\n0.001593 0.637726 0.567867 O\n0.932851 0.366119 0.214377 O\n0.001797 0.137756 0.067994 O\n",
"nsites": 72,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.4392918509910224,
"density_atomic": 0.11148650626503445,
"volume": 645.8180672451603,
"volume_molar": 5.40167681430764,
"formula_full": "Li24 Ti7 Cr5 O36",
"formula_reduced": "Li24Ti7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -519.4825397,
"energy_per_atom": -7.215035273611111,
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"updated_at": "2021-11-28T01:34:36.466000Z",
"spacegroup": 1
},
{
"id": "mp-1305525",
"created_at": "2022-09-04T14:39:28.310511Z",
"structure_string": "Li10 Nb4 Fe6 O20\n1.0\n-1.073028 5.163494 -0.224524\n-2.789627 2.278962 7.146262\n10.651743 0.426686 0.172887\nLi Nb Fe O\n10 4 6 20\ndirect\n0.001293 0.498639 0.248491 Li\n0.998719 0.502479 0.750132 Li\n0.514844 0.399661 0.113403 Li\n0.514913 0.398735 0.613887 Li\n0.485404 0.600928 0.385650 Li\n0.485876 0.600690 0.887265 Li\n0.505149 0.796619 0.198738 Li\n0.505233 0.798043 0.700819 Li\n0.492575 0.202597 0.299921 Li\n0.492388 0.204690 0.801438 Li\n0.012926 0.686716 0.051151 Nb\n0.020376 0.685985 0.549785 Nb\n0.981048 0.309947 0.447505 Nb\n0.984887 0.309746 0.945346 Nb\n0.500671 0.000281 0.501097 Fe\n0.999388 0.895636 0.345811 Fe\n0.003418 0.103522 0.654444 Fe\n0.502199 0.999795 0.999013 Fe\n0.996962 0.899690 0.850349 Fe\n0.001370 0.105305 0.153314 Fe\n0.235851 0.842127 0.021378 O\n0.243926 0.840328 0.524725 O\n0.757317 0.158426 0.475175 O\n0.757363 0.159380 0.974166 O\n0.767063 0.939553 0.167874 O\n0.773948 0.937403 0.672007 O\n0.234664 0.060335 0.332165 O\n0.242386 0.066647 0.832403 O\n0.763718 0.544063 0.078667 O\n0.763234 0.545291 0.576809 O\n0.238846 0.452562 0.422057 O\n0.238107 0.454519 0.922198 O\n0.237614 0.244572 0.109599 O\n0.238417 0.244810 0.609420 O\n0.761486 0.756291 0.391732 O\n0.755391 0.749989 0.892689 O\n0.241515 0.648134 0.211022 O\n0.234406 0.651570 0.712009 O\n0.758537 0.352001 0.288487 O\n0.756572 0.352294 0.787860 O\n",
"nsites": 40,
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"elements": [
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"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.5040661247233,
"density_atomic": 0.09898469322145045,
"volume": 404.1028839732951,
"volume_molar": 6.083911122022829,
"formula_full": "Li10 Nb4 Fe6 O20",
"formula_reduced": "Li5Nb2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -300.85789337,
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"updated_at": "2021-11-28T01:34:42.352000Z",
"spacegroup": 1
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{
"id": "mp-1233196",
"created_at": "2022-09-04T14:39:28.468830Z",
"structure_string": "Ca1 Mn8 O13 F3\n1.0\n4.574709 0.108122 -4.792270\n0.523219 5.959170 0.356132\n5.208522 0.737873 5.372805\nCa Mn O F\n1 8 13 3\ndirect\n0.908725 0.949392 0.563389 Ca\n0.364115 0.339605 0.120969 Mn\n0.121015 0.617447 0.351365 Mn\n0.859795 0.159128 0.119063 Mn\n0.398778 0.208759 0.684755 Mn\n0.158780 0.887118 0.933497 Mn\n0.590081 0.782198 0.304180 Mn\n0.612736 0.639694 0.870258 Mn\n0.875626 0.400307 0.663691 Mn\n0.149207 0.130074 0.096256 O\n0.168602 0.599984 0.104003 O\n0.575376 0.564683 0.129800 O\n0.081456 0.602471 0.605551 O\n0.333400 0.800853 0.377519 O\n0.109531 0.146322 0.722720 O\n0.577975 0.105396 0.166742 O\n0.421802 0.891055 0.834367 O\n0.669729 0.198710 0.635400 O\n0.878505 0.853936 0.283738 O\n0.412562 0.418285 0.865849 O\n0.679910 0.656044 0.610065 O\n0.830821 0.409360 0.906379 O\n0.330744 0.311657 0.399727 F\n0.920540 0.352656 0.384417 F\n0.850191 0.855815 0.896299 F\n",
"nsites": 25,
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"elements": [
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"Mn",
"O",
"F"
],
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"density": 4.2333387299071,
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"volume": 292.05959388402005,
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"formula_full": "Ca1 Mn8 O13 F3",
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"formula_anonymous": "AB3C8D13",
"energy": -196.79961203,
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"spacegroup": 1
},
{
"id": "mp-531564",
"created_at": "2022-09-04T14:39:28.476654Z",
"structure_string": "Ce10 Y22 O53\n1.0\n9.375008 0.000000 0.000000\n-3.144016 8.843854 0.000000\n-0.068924 -0.041496 15.278746\nCe Y O\n10 22 53\ndirect\n0.880253 0.142720 0.886070 Ce\n0.382613 0.601334 0.868460 Ce\n0.763381 0.762057 0.512502 Ce\n0.016705 0.515304 0.511638 Ce\n0.092801 0.864969 0.873755 Ce\n0.253870 0.253370 0.005317 Ce\n0.631452 0.359372 0.611552 Ce\n0.520990 0.016747 0.013457 Ce\n0.586749 0.343055 0.372430 Ce\n0.140798 0.862232 0.113628 Ce\n0.378670 0.655917 0.626885 Y\n0.604336 0.344847 0.872376 Y\n0.359111 0.643717 0.384724 Y\n0.734763 0.760973 0.985054 Y\n0.487951 0.013798 0.733648 Y\n0.879180 0.162994 0.131220 Y\n0.023994 0.506057 0.999369 Y\n0.231094 0.230625 0.757168 Y\n0.980664 0.514298 0.235692 Y\n0.100057 0.846875 0.372278 Y\n0.231229 0.261166 0.485463 Y\n0.113510 0.870414 0.640177 Y\n0.882733 0.094714 0.367957 Y\n0.025701 0.498399 0.754320 Y\n0.898907 0.141757 0.612339 Y\n0.738098 0.743707 0.750520 Y\n0.740589 0.741431 0.244257 Y\n0.605963 0.368935 0.140415 Y\n0.527603 0.989996 0.256076 Y\n0.398787 0.637123 0.114895 Y\n0.525240 0.996683 0.496279 Y\n0.236870 0.248501 0.251073 Y\n0.851597 0.895986 0.862008 O\n0.864081 0.393212 0.879298 O\n0.974467 0.744332 0.002324 O\n0.506595 0.781469 0.756446 O\n0.371929 0.404355 0.363539 O\n0.613130 0.099218 0.869227 O\n0.257719 0.502364 0.514180 O\n0.502711 0.271276 0.734349 O\n0.636210 0.596712 0.872387 O\n0.365847 0.895216 0.608960 O\n0.469247 0.233301 0.501227 O\n0.357861 0.892390 0.377797 O\n0.365352 0.353859 0.876828 O\n0.493194 0.769364 0.984251 O\n0.007614 0.287313 0.256571 O\n0.245776 0.983736 0.764719 O\n0.105227 0.599956 0.369193 O\n0.266936 0.484984 0.740996 O\n0.765422 0.004197 0.015049 O\n0.003817 0.775560 0.233222 O\n0.153184 0.139463 0.613397 O\n0.131908 0.096765 0.372454 O\n0.018016 0.772030 0.507280 O\n0.114123 0.117121 0.885903 O\n0.857654 0.404816 0.112002 O\n0.160045 0.648765 0.873579 O\n0.130841 0.634196 0.632978 O\n0.630817 0.135375 0.133923 O\n0.989865 0.272712 0.483769 O\n0.863847 0.890444 0.640477 O\n0.841820 0.826614 0.377078 O\n0.981631 0.229169 0.754493 O\n0.265647 0.977998 0.989080 O\n0.733773 0.491482 0.269957 O\n0.771404 0.986518 0.237975 O\n0.874051 0.396539 0.632768 O\n0.968895 0.719464 0.758077 O\n0.652051 0.636136 0.110263 O\n0.514774 0.266172 0.006276 O\n0.770386 0.997340 0.496928 O\n0.657488 0.142776 0.373431 O\n0.647881 0.122715 0.626082 O\n0.520301 0.746783 0.494568 O\n0.361395 0.388359 0.139032 O\n0.494608 0.719445 0.261030 O\n0.748330 0.489414 0.483011 O\n0.618908 0.590787 0.635214 O\n0.382065 0.887729 0.136155 O\n0.463042 0.209657 0.257513 O\n0.267762 0.498766 0.994819 O\n0.147811 0.620816 0.129137 O\n0.013363 0.262533 0.006495 O\n0.123423 0.092317 0.133590 O\n",
"nsites": 85,
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"elements": [
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"Y",
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],
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"density": 5.5121376181307875,
"density_atomic": 0.0670993021304759,
"volume": 1266.7791959254039,
"volume_molar": 8.974967799649884,
"formula_full": "Ce10 Y22 O53",
"formula_reduced": "Ce10Y22O53",
"formula_anonymous": "A10B22C53",
"energy": -798.0001856199999,
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"updated_at": "2021-11-28T01:34:29.355000Z",
"spacegroup": 1
},
{
"id": "mp-1174621",
"created_at": "2022-09-04T14:39:28.563514Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.032551 0.000000 0.000000\n0.836965 6.542370 0.000000\n1.780037 0.291416 7.542407\nLi Mn Co O\n8 2 4 14\ndirect\n0.922335 0.147411 0.638393 Li\n0.651229 0.704648 0.225853 Li\n0.502291 0.993473 0.499276 Li\n0.228282 0.569360 0.071134 Li\n0.061200 0.851773 0.364745 Li\n0.783165 0.433528 0.924721 Li\n0.365504 0.294425 0.776840 Li\n0.713987 0.576544 0.575880 Li\n0.998705 0.998389 0.000187 Mn\n0.145167 0.711709 0.710680 Mn\n0.419133 0.145212 0.149721 Co\n0.843208 0.291881 0.298029 Co\n0.570848 0.855793 0.855436 Co\n0.275393 0.439991 0.426968 Co\n0.251985 0.980300 0.765366 O\n0.983880 0.555875 0.319110 O\n0.831438 0.851703 0.629614 O\n0.542324 0.419014 0.179304 O\n0.374241 0.712433 0.478665 O\n0.099728 0.261193 0.039646 O\n0.682830 0.120860 0.905827 O\n0.606462 0.284300 0.519061 O\n0.310320 0.869855 0.087083 O\n0.188336 0.146908 0.381023 O\n0.887877 0.735865 0.949030 O\n0.759818 0.001814 0.231516 O\n0.447301 0.598441 0.817898 O\n0.053015 0.447302 0.678993 O\n",
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],
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"density": 4.180085118397807,
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"volume": 248.33232259078068,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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