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{
"id": "mp-753526",
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"structure_string": "W6 O12 F6\n1.0\n-5.519194 0.000000 0.000000\n2.693861 4.957286 0.000000\n-0.162245 -0.677477 -13.811049\nW O F\n6 12 6\ndirect\n0.326003 0.662111 0.583814 W\n0.984015 0.986978 0.750720 W\n0.631687 0.299364 0.916855 W\n0.673997 0.337889 0.416186 W\n0.368313 0.700636 0.083145 W\n0.015985 0.013022 0.249280 W\n0.673128 0.831957 0.670096 O\n0.000000 0.500000 0.500000 O\n0.698765 0.854262 0.167130 O\n0.171683 0.821121 0.666765 O\n0.828317 0.178879 0.333235 O\n0.820481 0.172437 0.835177 O\n0.500000 0.500000 0.500000 O\n0.179519 0.827563 0.164823 O\n0.500000 0.500000 0.000000 O\n0.326872 0.168043 0.329904 O\n0.301235 0.145738 0.832870 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 F\n0.835661 0.676707 0.334606 F\n0.813734 0.656892 0.834065 F\n0.500000 0.000000 0.500000 F\n0.186266 0.343108 0.165935 F\n0.164339 0.323293 0.665394 F\n",
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{
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"structure_string": "Li4 Mn2 Si4 O12\n1.0\n2.944952 4.952241 0.120581\n-2.944829 4.952172 -0.120764\n-0.222523 -0.000174 9.406897\nLi Mn Si O\n4 2 4 12\ndirect\n0.585488 0.710598 0.882710 Li\n0.289033 0.414248 0.382699 Li\n0.710574 0.585516 0.617287 Li\n0.414296 0.288984 0.117294 Li\n0.254449 0.254460 0.749993 Mn\n0.745857 0.745811 0.249991 Mn\n0.135475 0.803685 0.633305 Si\n0.196651 0.864276 0.133383 Si\n0.803676 0.135488 0.866695 Si\n0.864267 0.196656 0.366623 Si\n0.367395 0.854842 0.702496 O\n0.145502 0.632324 0.202572 O\n0.238462 0.498132 0.585814 O\n0.502079 0.761711 0.085903 O\n0.886536 0.886532 0.750000 O\n0.999678 0.000224 0.500018 O\n0.113395 0.113393 0.250008 O\n0.000185 0.999686 0.000005 O\n0.498133 0.238471 0.914173 O\n0.761663 0.502104 0.414088 O\n0.854851 0.367400 0.797518 O\n0.632353 0.145459 0.297424 O\n",
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"formula_full": "Li4 Mn2 Si4 O12",
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"spacegroup": 15
},
{
"id": "mp-753528",
"created_at": "2022-09-04T14:39:37.232254Z",
"structure_string": "Li6 Fe1 Ni1 P2 C2 O14\n1.0\n8.470854 0.079319 -0.000521\n0.438434 4.956966 0.000336\n-0.000504 0.001040 6.495489\nLi Fe Ni P C O\n6 1 1 2 2 14\ndirect\n0.104343 0.784091 0.249969 Li\n0.272578 0.261673 0.016743 Li\n0.272647 0.261613 0.483147 Li\n0.725711 0.739956 0.519288 Li\n0.725731 0.739541 0.980832 Li\n0.894603 0.212873 0.749991 Li\n0.663351 0.216107 0.249986 Fe\n0.332815 0.792685 0.750047 Ni\n0.410629 0.726783 0.250040 P\n0.585836 0.271180 0.750019 P\n0.042247 0.687860 0.749967 C\n0.963366 0.312825 0.249952 C\n0.072553 0.938133 0.749943 O\n0.107177 0.380818 0.249955 O\n0.163709 0.503961 0.750032 O\n0.308007 0.834253 0.062920 O\n0.308023 0.834247 0.437078 O\n0.420748 0.165037 0.749969 O\n0.428334 0.411118 0.250127 O\n0.562550 0.587294 0.750086 O\n0.578196 0.824307 0.250064 O\n0.691183 0.165976 0.934979 O\n0.691173 0.166257 0.565047 O\n0.843206 0.499397 0.249816 O\n0.898349 0.618733 0.749932 O\n0.932932 0.063284 0.250071 O\n",
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"formula_full": "Li6 Fe1 Ni1 P2 C2 O14",
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},
{
"id": "mp-753529",
"created_at": "2022-09-04T14:45:23.840825Z",
"structure_string": "Li6 Mn4 O2 F10\n1.0\n0.000000 4.296445 9.201449\n3.094195 0.000000 9.201449\n3.094195 4.296445 0.000000\nLi Mn O F\n6 4 2 10\ndirect\n0.174870 0.174870 0.825130 Li\n0.569344 0.569344 0.930656 Li\n0.930656 0.930656 0.569344 Li\n0.500000 0.500000 0.500000 Li\n0.825130 0.825130 0.174870 Li\n0.250000 0.250000 0.250000 Li\n0.669957 0.669957 0.330043 Mn\n0.000000 0.000000 0.000000 Mn\n0.330043 0.330043 0.669957 Mn\n0.750000 0.750000 0.750000 Mn\n0.997064 0.502936 0.997064 O\n0.502936 0.997064 0.502936 O\n0.363652 0.793892 0.682877 F\n0.923074 0.411255 0.590208 F\n0.411255 0.923074 0.075463 F\n0.682877 0.159578 0.363652 F\n0.793892 0.363652 0.159578 F\n0.243964 0.756036 0.243964 F\n0.590208 0.075463 0.923074 F\n0.756036 0.243964 0.756036 F\n0.159578 0.682877 0.793892 F\n0.075463 0.590208 0.411255 F\n",
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"formula_full": "Li6 Mn4 O2 F10",
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{
"id": "mp-753530",
"created_at": "2022-09-04T14:39:13.833192Z",
"structure_string": "Li4 Mn4 Si4 O14\n1.0\n2.544907 -4.809577 0.000000\n2.544907 4.809577 0.000000\n0.000000 0.000000 13.451367\nLi Mn Si O\n4 4 4 14\ndirect\n0.016405 0.016405 0.000000 Li\n0.016405 0.016405 0.500000 Li\n0.006798 0.983861 0.250000 Li\n0.983861 0.006798 0.750000 Li\n0.343072 0.783084 0.587946 Mn\n0.343072 0.783084 0.912054 Mn\n0.783084 0.343072 0.412054 Mn\n0.783084 0.343072 0.087946 Mn\n0.441333 0.668393 0.137851 Si\n0.441333 0.668393 0.362149 Si\n0.668393 0.441333 0.637851 Si\n0.668393 0.441333 0.862149 Si\n0.146983 0.329894 0.122769 O\n0.146983 0.329894 0.377231 O\n0.434836 0.803363 0.250000 O\n0.685320 0.753200 0.866936 O\n0.685320 0.753200 0.633064 O\n0.444335 0.904861 0.060671 O\n0.444335 0.904861 0.439329 O\n0.329894 0.146983 0.877231 O\n0.329894 0.146983 0.622769 O\n0.803363 0.434836 0.750000 O\n0.753200 0.685320 0.366936 O\n0.753200 0.685320 0.133064 O\n0.904861 0.444335 0.560671 O\n0.904861 0.444335 0.939329 O\n",
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"formula_full": "Li4 Mn4 Si4 O14",
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{
"id": "mp-753531",
"created_at": "2022-09-04T14:40:06.764581Z",
"structure_string": "Li4 Ti12 V4 O32\n1.0\n-3.645541 -4.197702 -2.564557\n1.695604 -8.863030 5.111589\n-7.039763 1.045660 7.652779\nLi Ti V O\n4 12 4 32\ndirect\n0.875015 0.249990 0.624978 Li\n0.625000 0.750000 0.875000 Li\n0.374986 0.250009 0.125022 Li\n0.125000 0.750000 0.375000 Li\n0.375021 0.249993 0.624956 Ti\n0.125000 0.750000 0.875000 Ti\n0.874978 0.250008 0.125045 Ti\n0.624999 0.750001 0.375000 Ti\n0.500026 0.499989 0.499955 Ti\n0.249997 0.000005 0.749983 Ti\n0.000005 0.499995 0.000017 Ti\n0.749976 0.000009 0.250045 Ti\n0.625000 0.250001 0.374999 Ti\n0.375009 0.750012 0.624971 Ti\n0.125001 0.250000 0.874999 Ti\n0.874991 0.749989 0.125029 Ti\n0.250015 0.499997 0.749979 V\n0.999983 0.000001 0.000021 V\n0.750026 0.499986 0.250000 V\n0.499973 0.000013 0.500001 V\n0.353271 0.365904 0.451109 O\n0.103279 0.865910 0.701107 O\n0.853298 0.365901 0.951137 O\n0.603303 0.865897 0.201134 O\n0.646698 0.634101 0.548867 O\n0.396701 0.134098 0.798863 O\n0.146721 0.634089 0.048894 O\n0.896731 0.134094 0.298892 O\n0.229385 0.620240 0.569633 O\n0.979412 0.120248 0.819661 O\n0.729392 0.620244 0.069638 O\n0.479374 0.120266 0.319650 O\n0.469139 0.620247 0.329912 O\n0.219083 0.120246 0.579899 O\n0.969165 0.620251 0.829919 O\n0.719133 0.120238 0.079931 O\n0.349290 0.860007 0.449768 O\n0.099286 0.359983 0.699789 O\n0.849316 0.859980 0.949770 O\n0.599279 0.360004 0.199802 O\n0.650725 0.139997 0.550200 O\n0.400684 0.640019 0.800229 O\n0.150714 0.140016 0.050211 O\n0.900710 0.639991 0.300232 O\n0.530861 0.379764 0.670071 O\n0.280840 0.879747 0.920079 O\n0.030919 0.379753 0.170100 O\n0.780859 0.879754 0.420088 O\n0.770627 0.379734 0.430351 O\n0.520608 0.879757 0.680361 O\n0.270588 0.379750 0.930342 O\n0.020613 0.879763 0.180362 O\n",
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{
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"structure_string": "Nb4 O6 F4\n1.0\n5.221577 0.000000 0.000000\n-0.150954 5.780577 0.000000\n-2.321377 -1.779012 6.281751\nNb O F\n4 6 4\ndirect\n0.069259 0.672980 0.191835 Nb\n0.425102 0.806608 0.821343 Nb\n0.574898 0.193392 0.178657 Nb\n0.930741 0.327020 0.808165 Nb\n0.746288 0.645604 0.901881 O\n0.651639 0.149341 0.906069 O\n0.145859 0.516864 0.727109 O\n0.854141 0.483136 0.272891 O\n0.348361 0.850659 0.093931 O\n0.253712 0.354396 0.098119 O\n0.614227 0.245626 0.502168 F\n0.922112 0.002610 0.283667 F\n0.077888 0.997390 0.716333 F\n0.385773 0.754374 0.497832 F\n",
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{
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"structure_string": "Li3 V1 F8\n1.0\n2.936490 -4.401754 0.000000\n2.936490 4.401754 0.000000\n0.000000 0.000000 6.317894\nLi V F\n3 1 8\ndirect\n0.000000 0.500000 0.159937 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.840063 Li\n0.500000 0.500000 0.500000 V\n0.295154 0.704846 0.500000 F\n0.293697 0.706303 0.000000 F\n0.298289 0.268261 0.706959 F\n0.268261 0.298289 0.293041 F\n0.731739 0.701711 0.293041 F\n0.701711 0.731739 0.706959 F\n0.706303 0.293697 0.000000 F\n0.704846 0.295154 0.500000 F\n",
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{
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"structure_string": "Hf4 Co4 O12\n1.0\n-0.000002 -0.000013 5.403920\n5.432294 -0.000004 -0.000002\n-0.000005 7.828693 -0.000018\nHf Co O\n4 4 12\ndirect\n0.500007 0.999998 0.000000 Hf\n0.500001 0.999999 0.500000 Hf\n0.000001 0.500001 0.999999 Hf\n0.999995 0.500000 0.500000 Hf\n0.485491 0.526853 0.250000 Co\n0.985494 0.973141 0.749998 Co\n0.014510 0.026868 0.249999 Co\n0.514508 0.473128 0.750001 Co\n0.620469 0.086322 0.750000 O\n0.120467 0.413684 0.250000 O\n0.879523 0.586325 0.750001 O\n0.379527 0.913680 0.250001 O\n0.164776 0.167334 0.566069 O\n0.164775 0.167331 0.933932 O\n0.664775 0.332667 0.066069 O\n0.664775 0.332667 0.433930 O\n0.335226 0.667332 0.566067 O\n0.335226 0.667332 0.933934 O\n0.835227 0.832668 0.066066 O\n0.835228 0.832668 0.433935 O\n",
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{
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"structure_string": "Li20 V4 O12 F8\n1.0\n0.000011 3.920559 0.000669\n-17.847167 -0.000375 -4.965528\n-2.191661 0.001041 5.656211\nLi V O F\n20 4 12 8\ndirect\n0.998244 0.658982 0.505983 Li\n0.498500 0.909100 0.756065 Li\n0.998494 0.159007 0.006264 Li\n0.498763 0.409151 0.257202 Li\n0.997916 0.654503 0.999928 Li\n0.498161 0.904503 0.249069 Li\n0.998134 0.154515 0.499645 Li\n0.498239 0.404517 0.749889 Li\n0.498203 0.608059 0.293724 Li\n0.998494 0.858134 0.543287 Li\n0.498483 0.108117 0.793560 Li\n0.998709 0.358195 0.043918 Li\n0.497855 0.592289 0.717814 Li\n0.998057 0.842258 0.968187 Li\n0.498031 0.092244 0.218739 Li\n0.998246 0.342278 0.469200 Li\n0.999498 0.517634 0.057143 Li\n0.499347 0.767280 0.307289 Li\n0.999486 0.017710 0.556915 Li\n0.499578 0.267697 0.807418 Li\n0.997897 0.500365 0.492627 V\n0.498041 0.750577 0.742901 V\n0.997979 0.000586 0.992814 V\n0.498034 0.250373 0.243298 V\n0.498186 0.682230 0.503653 O\n0.998428 0.932504 0.754010 O\n0.498422 0.182431 0.004784 O\n0.998688 0.432377 0.254876 O\n0.497955 0.500534 0.567591 O\n0.997933 0.750611 0.817285 O\n0.497966 0.000706 0.068114 O\n0.998046 0.250608 0.319279 O\n0.998105 0.585742 0.275290 O\n0.498349 0.835791 0.526727 O\n0.998345 0.085915 0.776269 O\n0.498542 0.335809 0.026558 O\n0.497816 0.653964 0.979932 F\n0.998015 0.903506 0.230792 F\n0.498012 0.153131 0.480970 F\n0.998073 0.403466 0.731435 F\n0.997813 0.575636 0.777320 F\n0.498006 0.826091 0.027740 F\n0.997977 0.075901 0.277239 F\n0.498155 0.325925 0.527823 F\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "F-Li-O-V",
"density": 2.600307604288462,
"density_atomic": 0.10035661315722735,
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"volume_molar": 6.0007413268971055,
"formula_full": "Li20 V4 O12 F8",
"formula_reduced": "Li5VO3F2",
"formula_anonymous": "AB2C3D5",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.87359688,
"band_gap": 1.7527,
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"is_magnetic": true,
"total_magnetization": 8.0000878,
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"updated_at": "2021-11-28T01:35:43.192000Z",
"spacegroup": 8
},
{
"id": "mp-753536",
"created_at": "2022-09-04T14:47:01.981314Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-2.867509 2.877165 4.127210\n2.867509 -2.877165 4.127210\n2.867509 2.877165 -4.127210\nLi Co Ni O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.771481 0.749835 0.021646 O\n0.766167 0.247972 0.981805 O\n0.233833 0.215638 0.481805 O\n0.771811 0.250165 0.521646 O\n0.228189 0.749835 0.478354 O\n0.766167 0.784362 0.518195 O\n0.233833 0.752028 0.018195 O\n0.228519 0.250165 0.978354 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.767091631301417,
"density_atomic": 0.1174718656027695,
"volume": 136.20282539909527,
"volume_molar": 5.126453665394093,
"formula_full": "Li4 Co2 Ni2 O8",
"formula_reduced": "Li2CoNiO4",
"formula_anonymous": "ABC2D4",
"energy": -98.97111319,
"energy_per_atom": -6.185694574375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -85.11711319,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9927062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.450000Z",
"spacegroup": 74
},
{
"id": "mp-753537",
"created_at": "2022-09-04T14:42:43.396467Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n0.000210 4.917499 0.000057\n-4.822904 -2.458957 -0.187964\n-0.278038 0.000062 6.473669\nLi Mn P O\n2 2 2 8\ndirect\n0.333359 0.649748 0.749254 Li\n0.683617 0.350269 0.250739 Li\n0.989562 0.000023 0.999985 Mn\n0.989167 0.999997 0.499996 Mn\n0.317555 0.626642 0.249015 P\n0.690933 0.373374 0.750989 P\n0.899255 0.701395 0.749606 O\n0.197859 0.298621 0.250405 O\n0.056359 0.717986 0.248994 O\n0.338385 0.282028 0.751007 O\n0.505808 0.734141 0.447068 O\n0.505409 0.732363 0.050172 O\n0.772897 0.267538 0.949836 O\n0.771665 0.265874 0.552934 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.387229041130033,
"density_atomic": 0.0910348868611217,
"volume": 153.78719612578533,
"volume_molar": 6.6152010153943275,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -108.31694378,
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"energy_uncorrected": -99.48494378,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.434000Z",
"spacegroup": 40
}
]
}