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{
"id": "jvasp-43476",
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"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n5.804602 0.000000 -0.000000\n-0.000000 5.804602 0.000000\n0.000000 -0.000000 9.655446\nLi Nb Cu O\n4 4 4 16\ndirect\n0.000000 0.240753 0.000000 Li\n0.000000 0.759247 0.500000 Li\n0.240753 0.000000 0.250000 Li\n0.759247 0.000000 0.750000 Li\n0.256541 0.256541 0.625000 Nb\n0.256541 0.743459 0.875000 Nb\n0.743459 0.256541 0.375000 Nb\n0.743459 0.743459 0.125000 Nb\n0.759242 0.500000 0.750000 Cu\n0.500000 0.759242 0.500000 Cu\n0.500000 0.240757 0.000000 Cu\n0.240757 0.500000 0.250000 Cu\n0.743386 0.994223 0.492104 O\n0.743386 0.005777 0.007897 O\n0.742455 0.481037 0.009855 O\n0.742455 0.518963 0.490145 O\n0.518963 0.742455 0.759856 O\n0.518963 0.257544 0.740145 O\n0.481037 0.742455 0.240145 O\n0.005777 0.743386 0.242103 O\n0.257544 0.518963 0.509855 O\n0.257544 0.481037 0.990145 O\n0.256613 0.994223 0.507897 O\n0.256613 0.005777 0.992104 O\n0.994223 0.256613 0.742104 O\n0.005777 0.256613 0.257897 O\n0.481037 0.257544 0.259855 O\n0.994223 0.743386 0.757897 O\n",
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{
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"structure_string": "Li4 Nb2 Cr6 O16\n1.0\n2.953860 -5.116234 0.000000\n2.953860 5.116234 -0.000000\n-0.000000 0.000000 9.530768\nLi Nb Cr O\n4 2 6 16\ndirect\n0.333333 0.666667 0.900833 Li\n0.000000 0.000000 0.994184 Li\n0.000000 0.000000 0.494184 Li\n0.666667 0.333333 0.400833 Li\n0.333333 0.666667 0.492811 Nb\n0.666667 0.333333 0.992811 Nb\n0.830678 0.661355 0.715258 Cr\n0.338645 0.169322 0.715258 Cr\n0.830678 0.169322 0.715258 Cr\n0.661355 0.830678 0.215258 Cr\n0.169322 0.338645 0.215258 Cr\n0.169322 0.830678 0.215258 Cr\n0.835031 0.164969 0.095611 O\n0.329937 0.164969 0.095611 O\n0.666667 0.333333 0.608145 O\n0.963334 0.481667 0.838679 O\n0.518333 0.036666 0.838679 O\n0.164969 0.835031 0.595611 O\n0.481667 0.963334 0.338679 O\n0.481667 0.518333 0.338679 O\n0.670063 0.835031 0.595611 O\n0.000000 0.000000 0.809332 O\n0.000000 0.000000 0.309332 O\n0.333333 0.666667 0.108145 O\n0.518333 0.481667 0.838679 O\n0.164969 0.329937 0.595611 O\n0.036666 0.518333 0.338679 O\n0.835031 0.670063 0.095611 O\n",
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"formula_full": "Li4 Nb2 Cr6 O16",
"formula_reduced": "Li2NbCr3O8",
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{
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"updated_at": "2022-09-04T14:36:54.870245Z",
"structure_string": "Li4 Nb4 Cr4 O16\n1.0\n6.133253 0.000079 0.000156\n-0.000072 6.133254 0.000076\n-0.000089 -0.000371 8.278648\nLi Nb Cr O\n4 4 4 16\ndirect\n0.760800 -0.000000 -0.000002 Li\n0.239196 -0.000001 0.500000 Li\n0.000000 0.239198 0.250002 Li\n0.000002 0.760803 0.750002 Li\n0.754892 0.245103 0.625000 Nb\n0.245112 0.245115 0.875001 Nb\n0.754892 0.754893 0.375000 Nb\n0.245106 0.754890 0.125001 Nb\n0.499999 0.751215 0.750000 Cr\n0.248784 0.500002 0.500000 Cr\n0.751215 0.499998 0.000001 Cr\n0.500002 0.248785 0.250001 Cr\n0.018304 0.739743 0.495073 O\n-0.018308 0.739740 0.004929 O\n0.512848 0.735087 0.994727 O\n0.487147 0.735087 0.505272 O\n0.264913 0.512849 0.744729 O\n0.735088 0.512849 0.755274 O\n0.264912 0.487157 0.255271 O\n0.260260 0.018311 0.245072 O\n0.487155 0.264910 0.494731 O\n0.512851 0.264914 0.005273 O\n0.018309 0.260260 0.504927 O\n-0.018306 0.260254 -0.004927 O\n0.739741 -0.018307 0.745073 O\n0.739743 0.018303 0.254927 O\n0.735085 0.487145 0.244728 O\n0.260255 -0.018306 0.754927 O\n",
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{
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"structure_string": "Li2 Nb1 Cr3 O8\n1.0\n5.956602 0.005907 0.004177\n2.983416 5.155616 0.004177\n2.983416 1.722476 4.859369\nLi Nb Cr O\n2 1 3 8\ndirect\n0.126765 0.126766 0.126766 Li\n0.873234 0.873236 0.873236 Li\n0.500000 0.500001 0.500001 Nb\n0.000000 0.500001 0.500000 Cr\n0.500000 0.000001 0.500000 Cr\n0.500000 0.500000 0.000001 Cr\n0.264928 0.264928 0.264928 O\n0.259251 0.259251 0.719503 O\n0.259250 0.719503 0.259251 O\n0.719502 0.259251 0.259251 O\n0.280497 0.740750 0.740750 O\n0.740749 0.280498 0.740750 O\n0.740749 0.740750 0.280499 O\n0.735071 0.735073 0.735073 O\n",
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"formula_full": "Li2 Nb1 Cr3 O8",
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{
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"created_at": "2022-09-04T14:36:36.357730Z",
"updated_at": "2022-09-04T14:36:36.357762Z",
"structure_string": "Li4 Nb2 Co6 O16\n1.0\n5.758586 0.000112 -0.000151\n-2.879197 4.986915 0.000303\n0.000194 -0.000339 9.345869\nLi Nb Co O\n4 2 6 16\ndirect\n0.333302 0.666666 0.896365 Li\n0.999857 0.999945 0.996939 Li\n0.000142 0.000087 0.496939 Li\n0.666697 0.333363 0.396365 Li\n0.333433 0.666729 0.495433 Nb\n0.666567 0.333296 0.995433 Nb\n0.831211 0.168905 0.715370 Co\n0.831211 0.662327 0.715370 Co\n0.337795 0.168908 0.715370 Co\n0.168789 0.337693 0.215370 Co\n0.168788 0.831116 0.215370 Co\n0.662204 0.831114 0.215370 Co\n0.325898 0.162957 0.099472 O\n0.836927 0.673953 0.099505 O\n0.666734 0.333379 0.611919 O\n0.517762 0.035413 0.833266 O\n0.517759 0.482367 0.833267 O\n0.674102 0.837061 0.599472 O\n0.482237 0.517652 0.333266 O\n0.035397 0.517704 0.333294 O\n0.163079 0.326072 0.599509 O\n0.000081 0.000049 0.808840 O\n-0.000082 -0.000033 0.308840 O\n0.333266 0.666646 0.111918 O\n0.964603 0.482306 0.833294 O\n0.163073 0.837027 0.599505 O\n0.482240 0.964608 0.333267 O\n0.836921 0.162992 0.099509 O\n",
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"formula_full": "Li4 Nb2 Co6 O16",
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{
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"created_at": "2022-09-04T14:35:45.470626Z",
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"structure_string": "Li2 Mo2 P4 O14\n1.0\n4.909189 -0.024322 0.000000\n-2.366438 6.705366 0.000000\n0.000000 0.000000 8.407415\nLi Mo P O\n2 2 4 14\ndirect\n0.817035 0.833272 0.142844 Li\n0.182964 0.166729 0.642844 Li\n0.213796 0.226858 0.998338 Mo\n0.786203 0.773142 0.498338 Mo\n0.590914 0.966407 0.821150 P\n0.409088 0.033595 0.321150 P\n0.197593 0.576461 0.711951 P\n0.802407 0.423540 0.211951 P\n0.241062 0.012129 0.164376 O\n0.391043 0.091085 0.816987 O\n0.374232 0.583192 0.560810 O\n0.131023 0.374922 0.795297 O\n0.868979 0.625079 0.295297 O\n0.625769 0.416809 0.060810 O\n0.790907 0.006624 0.966351 O\n0.072239 0.370497 0.180698 O\n0.927761 0.629505 0.680699 O\n0.605443 0.264451 0.341101 O\n0.209092 0.993376 0.466351 O\n0.758938 0.987871 0.664376 O\n0.394559 0.735549 0.841101 O\n0.608956 0.908915 0.316986 O\n",
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{
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"created_at": "2022-09-04T14:38:52.027095Z",
"updated_at": "2022-09-04T14:38:52.027123Z",
"structure_string": "Li6 Mo2 P4 O18\n1.0\n6.395873 0.019951 -3.129009\n-0.332518 7.061015 0.144094\n-0.019198 -0.007942 7.873272\nLi Mo P O\n6 2 4 18\ndirect\n0.953597 0.760559 0.821293 Li\n0.000963 0.494890 0.505890 Li\n0.446569 0.346192 0.745428 Li\n0.559061 0.660773 0.256461 Li\n0.156952 0.251857 0.177989 Li\n0.771420 -0.006802 0.000982 Li\n0.490324 0.003199 0.491733 Mo\n-0.002871 0.996319 0.505385 Mo\n0.386928 0.760406 0.811098 P\n0.104465 0.694431 0.249097 P\n0.615268 0.242434 0.189603 P\n0.874642 0.301668 0.750223 P\n0.452242 0.141096 0.257847 O\n0.898258 0.513753 0.747779 O\n0.989976 0.799767 0.065486 O\n0.317334 0.574377 0.704250 O\n0.631589 0.241045 0.635406 O\n0.517844 0.241164 0.977732 O\n0.531786 0.881704 0.736963 O\n0.807818 0.105492 0.255904 O\n0.107663 0.482069 0.254404 O\n0.504143 0.761086 0.022822 O\n0.345850 0.771207 0.345481 O\n0.951994 0.191863 0.933710 O\n0.690138 0.427470 0.297715 O\n0.002574 0.753430 0.384291 O\n-0.008726 0.233897 0.628935 O\n0.230468 0.086233 0.467856 O\n0.177715 0.876897 0.748922 O\n0.752175 0.911514 0.529292 O\n",
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{
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"structure_string": "Li6 Mo2 P4 O16\n1.0\n9.043157 0.000000 0.000000\n-0.000000 4.037899 2.836018\n-0.000000 0.054892 7.780321\nLi Mo P O\n6 2 4 16\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.139292 0.314482 0.692500 Li\n0.860708 0.685518 0.307501 Li\n0.639292 0.685518 0.807501 Li\n0.360708 0.314482 0.192500 Li\n0.500000 0.000000 -0.000000 Li\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.182756 0.803823 0.220044 P\n0.682756 0.196177 0.279957 P\n0.317244 0.803823 0.720044 P\n0.817244 0.196177 0.779957 P\n0.400327 0.744352 0.908937 O\n0.346135 0.509679 0.700910 O\n0.146251 0.838987 0.741406 O\n0.367308 0.136901 0.512287 O\n0.900327 0.255647 0.591064 O\n0.099674 0.744352 0.408937 O\n0.599674 0.255648 0.091063 O\n0.846135 0.490321 0.799090 O\n0.153865 0.509679 0.200910 O\n0.867309 0.863098 0.987713 O\n0.632692 0.863098 0.487713 O\n0.132692 0.136902 0.012287 O\n0.353749 0.838988 0.241406 O\n0.646251 0.161012 0.758594 O\n0.653865 0.490321 0.299090 O\n0.853750 0.161012 0.258594 O\n",
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"formula_full": "Li6 Mo2 P4 O16",
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{
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"structure_string": "Li2 Mo2 I2 O12\n1.0\n0.000000 5.455142 -0.010305\n5.312516 0.000000 0.000000\n0.000000 -2.634330 -8.572233\nLi Mo I O\n2 2 2 12\ndirect\n0.992366 0.685480 0.582446 Li\n0.007634 0.185480 0.417554 Li\n0.235843 0.386389 0.965417 Mo\n0.764157 0.886389 0.034583 Mo\n0.372094 0.621178 0.337311 I\n0.627905 0.121177 0.662689 I\n0.112265 0.534646 0.416420 O\n0.512358 0.677628 0.045101 O\n0.648006 0.515825 0.495749 O\n0.643852 0.836174 0.785937 O\n0.021699 0.667018 0.047415 O\n0.356147 0.336174 0.214063 O\n0.887735 0.034646 0.583580 O\n0.487641 0.177627 0.954899 O\n0.142797 0.519546 0.781018 O\n0.351994 0.015824 0.504252 O\n0.978300 0.167018 0.952585 O\n0.857202 0.019546 0.218983 O\n",
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{
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"created_at": "2022-09-04T14:38:33.017034Z",
"updated_at": "2022-09-04T14:38:33.017067Z",
"structure_string": "Li2 Mo4 As2 O18\n1.0\n5.490971 0.000000 0.000000\n0.000000 7.635231 0.000000\n0.000000 0.000000 8.898410\nLi Mo As O\n2 4 2 18\ndirect\n0.000000 0.500000 0.389930 Li\n0.500000 0.000000 0.610070 Li\n0.500000 0.209580 0.263287 Mo\n0.500000 0.790420 0.263287 Mo\n0.000000 0.709580 0.736712 Mo\n0.000000 0.290420 0.736712 Mo\n0.000000 0.000000 0.043813 As\n0.500000 0.500000 0.956187 As\n0.000000 0.500000 0.613330 O\n0.759239 0.500000 0.851201 O\n0.500000 0.308610 0.058642 O\n0.500000 0.691390 0.058642 O\n0.744571 0.318979 0.335659 O\n0.500000 0.000000 0.386670 O\n0.259240 0.000000 0.148799 O\n0.240760 0.500000 0.851201 O\n0.000000 0.191390 0.941358 O\n0.744571 0.681020 0.335659 O\n0.755429 0.818979 0.664341 O\n0.255429 0.681020 0.335659 O\n0.244571 0.818979 0.664341 O\n0.755429 0.181021 0.664341 O\n0.255429 0.318979 0.335659 O\n0.000000 0.808610 0.941358 O\n0.244571 0.181021 0.664341 O\n0.740760 0.000000 0.148799 O\n",
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"formula_full": "Li2 Mo4 As2 O18",
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{
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"created_at": "2022-09-04T14:36:13.290808Z",
"updated_at": "2022-09-04T14:36:13.290834Z",
"structure_string": "Li4 Mn1 W3 O12\n1.0\n0.000000 4.941456 -0.026173\n8.853891 0.000000 0.000000\n0.000000 -0.104899 -5.047017\nLi Mn W O\n4 1 3 12\ndirect\n0.000000 0.703895 0.000000 Li\n0.500000 0.833536 -0.000000 Li\n-0.000000 0.353019 0.500000 Li\n0.500000 0.196834 0.500000 Li\n0.000000 0.106346 0.000000 Mn\n0.500000 0.618334 0.500000 W\n0.500000 0.393925 -0.000000 W\n-0.000000 0.936705 0.500000 W\n0.804689 0.900265 0.187010 O\n0.292722 0.434067 0.312122 O\n0.227325 0.073403 0.343217 O\n0.256588 0.750873 0.348013 O\n0.743413 0.750873 0.651987 O\n0.295254 0.577170 0.810297 O\n0.707278 0.434067 0.687878 O\n0.195312 0.900265 0.812990 O\n0.704746 0.577170 0.189703 O\n0.262116 0.263465 0.835004 O\n0.772675 0.073403 0.656783 O\n0.737885 0.263465 0.164996 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-W",
"density": 6.212557374653413,
"density_atomic": 0.09056456738602414,
"volume": 220.83691864558483,
"volume_molar": 6.649555045441902,
"formula_full": "Li4 Mn1 W3 O12",
"formula_reduced": "Li4Mn(WO4)3",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.6552579620689656,
"spacegroup": 3
},
{
"id": "jvasp-44414",
"created_at": "2022-09-04T14:37:07.817613Z",
"updated_at": "2022-09-04T14:37:07.817639Z",
"structure_string": "Li4 Mn6 W2 O16\n1.0\n5.818817 -0.025088 0.090496\n-2.931135 5.076875 -0.180993\n0.150630 -0.260898 9.672049\nLi Mn W O\n4 6 2 16\ndirect\n0.342088 0.656089 0.907028 Li\n0.019168 0.015594 0.989711 Li\n-0.019168 -0.003573 0.489711 Li\n0.657912 0.314001 0.407028 Li\n0.837036 0.659869 0.715508 Mn\n0.336648 0.166436 0.711015 Mn\n0.828063 0.169598 0.714806 Mn\n0.171937 0.341535 0.214806 Mn\n0.162964 0.822833 0.215508 Mn\n0.663352 0.829790 0.211015 Mn\n0.322442 0.646498 0.485337 W\n0.677558 0.324057 0.985337 W\n0.363542 0.211364 0.091838 O\n0.848958 0.683795 0.085418 O\n0.663701 0.325383 0.612193 O\n0.532523 0.025545 0.852382 O\n0.528331 0.477566 0.843910 O\n0.636458 0.847823 0.591839 O\n0.467477 0.493022 0.352382 O\n0.022541 0.500402 0.347526 O\n0.140782 0.346847 0.593882 O\n-0.001130 0.007508 0.803369 O\n0.001130 0.008638 0.303369 O\n0.336299 0.661683 0.112193 O\n0.977459 0.477860 0.847526 O\n0.151042 0.834837 0.585418 O\n0.471669 0.949236 0.343910 O\n0.859218 0.206066 0.093882 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-W",
"density": 5.721322812516068,
"density_atomic": 0.09833511624938021,
"volume": 284.7405999804925,
"volume_molar": 6.1240999041763535,
"formula_full": "Li4 Mn6 W2 O16",
"formula_reduced": "Li2Mn3WO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.5017356945812814,
"spacegroup": 9
}
]
}