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{
"id": "jvasp-116509",
"created_at": "2022-09-04T14:38:43.130071Z",
"updated_at": "2022-09-04T14:38:43.130098Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.848644 -0.000000 0.000000\n0.000000 4.918736 0.071595\n-0.000000 -0.356164 14.187849\nLi Mn Co O\n7 2 3 12\ndirect\n0.499999 0.838124 0.347721 Li\n0.499999 0.161877 0.652279 Li\n0.499999 0.500000 -0.000000 Li\n-0.000000 0.349457 0.355494 Li\n-0.000000 0.650545 0.644506 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.500001 0.500000 Li\n-0.000000 0.670313 0.167616 Mn\n-0.000000 0.329688 0.832384 Mn\n0.499999 0.169938 0.166116 Co\n0.499999 0.830063 0.833884 Co\n0.000000 0.000000 0.500000 Co\n-0.000000 0.996178 0.763985 O\n0.499999 0.503804 0.238549 O\n0.499999 0.845307 0.574238 O\n0.499999 0.166743 0.909057 O\n0.000000 0.003824 0.236015 O\n-0.000000 0.305573 0.578716 O\n-0.000000 0.661348 0.908182 O\n0.499999 0.154694 0.425762 O\n0.499999 0.496198 0.761451 O\n0.499999 0.833259 0.090942 O\n-0.000000 0.694428 0.421284 O\n-0.000000 0.338654 0.091818 O\n",
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"formula_reduced": "Li7Mn2(CoO4)3",
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{
"id": "jvasp-11651",
"created_at": "2022-09-04T14:37:10.441753Z",
"updated_at": "2022-09-04T14:37:10.441769Z",
"structure_string": "Y2 Ni4 O8\n1.0\n5.366889 -0.217905 -2.898444\n-1.550110 5.282948 -2.634311\n-0.316339 -0.096819 6.094457\nY Ni O\n2 4 8\ndirect\n0.000000 0.500001 0.000001 Y\n0.000001 -0.000000 0.500000 Y\n0.371510 0.621511 0.750001 Ni\n0.628490 0.378491 0.250001 Ni\n0.500001 0.000000 0.500001 Ni\n0.000000 0.000000 0.000000 Ni\n0.733066 0.755830 0.522631 O\n0.733201 0.210439 0.977374 O\n0.235294 0.235128 0.000172 O\n0.266934 0.244171 0.477372 O\n0.265046 0.764879 0.500172 O\n0.266799 0.789563 0.022630 O\n0.734954 0.235122 0.499829 O\n0.764707 0.764875 -0.000171 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08541364341613943,
"volume": 163.9082404176499,
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"formula_full": "Y2 Ni4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-116510",
"created_at": "2022-09-04T14:38:41.083542Z",
"updated_at": "2022-09-04T14:38:41.083573Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.847813 0.000000 0.000000\n-0.000000 7.268708 3.388489\n-0.000000 -0.058327 9.498512\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.319766 0.334711 Li\n0.000000 0.680234 0.665289 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.830788 0.829573 Li\n0.499999 0.169212 0.170427 Li\n0.499999 0.500000 0.500000 Li\n0.499999 -0.000000 0.500000 Li\n0.000000 0.158695 0.664741 Mn\n0.000000 0.841305 0.335259 Mn\n0.499999 0.665077 0.167908 Co\n0.499999 0.334922 0.832092 Co\n0.000000 0.500000 -0.000000 Co\n0.499999 0.564990 0.848747 O\n0.000000 0.930392 0.672615 O\n0.000000 0.269377 0.981853 O\n0.000000 0.598993 0.318892 O\n0.499999 0.435010 0.151253 O\n0.499999 0.756283 0.482542 O\n0.499999 0.099299 0.821419 O\n0.000000 0.730623 0.018147 O\n0.000000 0.069608 0.327385 O\n0.000000 0.401007 0.681108 O\n0.499999 0.243717 0.517458 O\n0.499999 0.900701 0.178581 O\n",
"nsites": 24,
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"elements": [
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"volume": 197.18129220006156,
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-116511",
"created_at": "2022-09-04T14:38:42.962582Z",
"updated_at": "2022-09-04T14:38:42.962607Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.847664 -0.074079 0.056779\n0.122016 4.919009 0.130511\n-0.307913 -0.183435 14.179189\nLi Mn Co O\n7 2 3 12\ndirect\n0.001080 0.332649 0.653457 Li\n0.498773 0.149062 0.357007 Li\n0.000000 0.000000 0.000000 Li\n0.501228 0.850938 0.642993 Li\n-0.001078 0.667352 0.346543 Li\n0.500000 0.500000 0.000000 Li\n0.000001 0.000000 0.500000 Li\n-0.000649 0.672200 0.832486 Mn\n0.000651 0.327801 0.167514 Mn\n0.499353 0.170800 0.833672 Co\n0.500649 0.829201 0.166328 Co\n0.500001 0.500000 0.500000 Co\n0.501234 0.493370 0.237535 O\n0.498767 0.506631 0.762465 O\n-0.000607 0.346953 0.425356 O\n0.500081 0.165476 0.090851 O\n0.998729 0.004169 0.763032 O\n0.499691 0.806425 0.421708 O\n0.000073 0.661043 0.091995 O\n0.500311 0.193575 0.578292 O\n0.001271 -0.004169 0.236968 O\n0.499921 0.834525 0.909149 O\n0.000609 0.653048 0.574644 O\n-0.000071 0.338958 0.908005 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.12066264725250023,
"volume": 198.9016530507348,
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"formula_full": "Li7 Mn2 Co3 O12",
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},
{
"id": "jvasp-116512",
"created_at": "2022-09-04T14:38:43.603674Z",
"updated_at": "2022-09-04T14:38:43.603712Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.084113 -0.009052 2.532153\n0.616259 6.059978 2.026321\n-0.010083 0.008111 6.424772\nLi Mn Co O\n7 4 1 12\ndirect\n0.566130 0.345540 0.174243 Li\n0.924638 0.664798 0.825307 Li\n0.244065 0.994852 0.499639 Li\n0.090785 0.342405 0.162288 Li\n0.413519 0.662064 0.837510 Li\n0.759316 0.989933 0.500021 Li\n0.167753 0.664701 0.335842 Li\n0.002615 0.995773 0.003990 Mn\n0.663182 0.668653 0.335103 Mn\n0.495700 0.994139 0.005977 Mn\n0.839405 0.339852 0.657609 Mn\n0.332971 0.335255 0.663542 Co\n0.968439 0.319431 0.899024 O\n0.314311 0.654082 0.572700 O\n0.633469 0.990726 0.239037 O\n0.473295 0.318093 0.901670 O\n0.787730 0.651821 0.578258 O\n0.133445 0.005522 0.227467 O\n0.193300 0.328746 0.440769 O\n0.547466 0.681376 0.087967 O\n0.862727 0.012702 0.764818 O\n0.698366 0.345974 0.430134 O\n0.023215 0.682659 0.088648 O\n0.364162 0.010910 0.768427 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.353429074901584,
"density_atomic": 0.12117259827467816,
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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},
{
"id": "jvasp-116513",
"created_at": "2022-09-04T14:38:41.135125Z",
"updated_at": "2022-09-04T14:38:41.135151Z",
"structure_string": "Li4 Tm4 O8\n1.0\n6.142442 0.000000 0.000000\n-0.000000 5.280271 2.853001\n0.000000 -0.036521 6.062204\nLi Tm O\n4 4 8\ndirect\n0.148346 0.720641 0.545791 Li\n0.648346 0.279359 0.954207 Li\n0.351654 0.720641 0.045792 Li\n0.851654 0.279359 0.454208 Li\n0.871181 0.761226 0.985392 Tm\n0.628819 0.761226 0.485392 Tm\n0.371181 0.238774 0.514607 Tm\n0.128819 0.238774 0.014607 Tm\n0.161096 0.995538 0.825300 O\n0.338904 0.995538 0.325300 O\n0.888952 0.540850 0.762829 O\n0.388952 0.459150 0.737170 O\n0.611048 0.540850 0.262829 O\n0.111048 0.459150 0.237171 O\n0.661096 0.004462 0.674699 O\n0.838904 0.004462 0.174699 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.0811111957887915,
"volume": 197.26006803873295,
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"formula_full": "Li4 Tm4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 14
},
{
"id": "jvasp-116514",
"created_at": "2022-09-04T14:38:49.051666Z",
"updated_at": "2022-09-04T14:38:49.051676Z",
"structure_string": "Li4 Mn4 F12\n1.0\n6.321220 -0.026237 0.000000\n-1.941855 6.015622 0.000000\n-0.000000 -0.000000 6.390945\nLi Mn F\n4 4 12\ndirect\n0.499997 0.500002 0.750001 Li\n0.000072 0.999927 0.250000 Li\n0.500002 0.499997 0.250000 Li\n0.999927 0.000072 0.750001 Li\n0.500000 -0.000000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.806986 0.551404 0.250000 F\n0.551403 0.806986 0.750001 F\n0.136375 0.863624 -0.000014 F\n0.863624 0.136375 0.499987 F\n0.863624 0.136375 0.000014 F\n0.192996 0.448663 0.250000 F\n0.193013 0.448596 0.750001 F\n0.448596 0.193013 0.250000 F\n0.551336 0.807003 0.250000 F\n0.448663 0.192996 0.750001 F\n0.136375 0.863624 0.500014 F\n0.807003 0.551336 0.750001 F\n",
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{
"id": "jvasp-116515",
"created_at": "2022-09-04T14:38:31.920171Z",
"updated_at": "2022-09-04T14:38:31.920191Z",
"structure_string": "Li4 Nb3 Cr3 Ni2 O16\n1.0\n5.927971 -0.003925 0.058876\n2.904791 5.167498 0.058876\n0.077860 0.045517 9.716219\nLi Nb Cr Ni O\n4 3 3 2 16\ndirect\n0.338851 0.338852 0.099472 Li\n0.986752 0.986756 0.998210 Li\n0.968400 0.968402 0.509725 Li\n0.667817 0.667819 0.617414 Li\n0.171553 0.171554 0.783993 Nb\n0.837190 0.341040 0.287419 Nb\n0.341038 0.837191 0.287419 Nb\n0.171092 0.662145 0.786984 Cr\n0.830471 0.830473 0.283038 Cr\n0.662144 0.171094 0.786984 Cr\n0.339009 0.339010 0.518961 Ni\n0.669291 0.669294 0.995718 Ni\n0.839235 0.839238 0.887960 O\n0.838057 0.319640 0.897518 O\n0.669376 0.669378 0.405052 O\n0.519242 0.971931 0.162669 O\n0.971929 0.519244 0.162669 O\n0.162491 0.162492 0.403814 O\n0.034960 0.491490 0.663756 O\n0.482910 0.482911 0.672347 O\n0.157868 0.678663 0.394509 O\n-0.001311 -0.001310 0.180568 O\n0.999780 0.999783 0.685677 O\n0.334650 0.334652 0.898921 O\n0.517399 0.517401 0.165598 O\n0.678662 0.157869 0.394509 O\n0.491489 0.034961 0.663756 O\n0.319638 0.838059 0.897518 O\n",
"nsites": 28,
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{
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"created_at": "2022-09-04T14:38:43.490945Z",
"updated_at": "2022-09-04T14:38:43.490967Z",
"structure_string": "Li6 V6 O16\n1.0\n5.865080 -0.000022 -0.000004\n-2.932556 4.732811 -1.720016\n-0.000000 -0.205705 10.069035\nLi V O\n6 6 16\ndirect\n0.440003 0.880006 0.310016 Li\n0.940002 0.880004 0.810016 Li\n-0.011455 0.495131 0.002420 Li\n0.488545 0.495131 0.502420 Li\n0.506587 0.495132 0.002420 Li\n0.006587 0.495132 0.502419 Li\n0.753773 0.507547 0.278891 V\n0.253774 0.507549 0.778891 V\n0.063442 0.126885 0.186535 V\n0.471110 0.942221 -0.003754 V\n0.563444 0.126888 0.686536 V\n0.971110 0.942221 0.496247 V\n0.141790 0.283580 0.868363 O\n0.111373 0.754704 0.372660 O\n0.611372 0.754703 0.872659 O\n0.881634 0.763269 0.608225 O\n0.381633 0.763267 0.108224 O\n0.641791 0.283582 0.368364 O\n0.382005 0.247842 0.126072 O\n0.619380 0.238762 0.868796 O\n0.865838 0.247843 0.126073 O\n0.365838 0.247844 0.626072 O\n0.881183 0.762368 0.130620 O\n0.381183 0.762368 0.630619 O\n0.143328 0.754699 0.872658 O\n0.119381 0.238762 0.368796 O\n0.882005 0.247843 0.626071 O\n0.643329 0.754701 0.372659 O\n",
"nsites": 28,
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"formula_full": "Li6 V6 O16",
"formula_reduced": "Li3V3O8",
"formula_anonymous": "A3B3C8",
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"spacegroup": 44
},
{
"id": "jvasp-116517",
"created_at": "2022-09-04T14:38:42.570304Z",
"updated_at": "2022-09-04T14:38:42.570319Z",
"structure_string": "Li3 V3 Co1 O8\n1.0\n3.263798 -0.020614 9.716512\n-1.675910 2.867215 9.698101\n-0.059193 -0.004103 14.555426\nLi V Co O\n3 3 1 8\ndirect\n-0.000061 0.506681 0.496798 Li\n0.506612 0.000039 0.496798 Li\n0.493150 0.493415 0.510183 Li\n0.000022 0.519710 0.987242 V\n0.519762 -0.000002 0.987196 V\n0.480284 0.480252 0.026679 V\n0.000037 -0.000012 -0.001613 Co\n-0.000027 0.000007 0.258933 O\n-0.000034 0.508203 0.252462 O\n0.508166 0.000004 0.252467 O\n0.000061 -0.000009 0.750445 O\n0.491809 0.491818 0.268829 O\n0.000079 0.492868 0.742583 O\n0.492974 -0.000045 0.742599 O\n0.507184 0.507091 0.728370 O\n",
"nsites": 15,
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],
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"formula_full": "Li3 V3 Co1 O8",
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},
{
"id": "jvasp-116518",
"created_at": "2022-09-04T14:38:41.964305Z",
"updated_at": "2022-09-04T14:38:41.964333Z",
"structure_string": "Li4 Cu8 S6\n1.0\n7.644400 0.099822 2.393336\n6.655590 3.761642 2.393336\n0.088518 0.023903 9.868468\nLi Cu S\n4 8 6\ndirect\n0.825379 0.825377 0.915555 Li\n0.276312 0.276311 0.358486 Li\n0.723690 0.723687 0.641515 Li\n0.174622 0.174622 0.084446 Li\n0.541696 0.541695 0.093368 Cu\n0.545494 0.545492 0.362937 Cu\n0.088356 0.088355 0.531195 Cu\n0.090491 0.090489 0.879433 Cu\n0.911646 0.911643 0.468806 Cu\n0.454508 0.454506 0.637064 Cu\n0.458306 0.458304 0.906633 Cu\n0.909511 0.909509 0.120568 Cu\n0.669738 0.669737 0.432108 S\n0.011271 0.011271 0.242338 S\n0.330263 0.330262 0.567893 S\n0.326968 0.326967 0.095579 S\n0.673034 0.673031 0.904422 S\n-0.011271 -0.011272 0.757662 S\n",
"nsites": 18,
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],
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"density": 4.377023421874144,
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"volume": 276.38400010196466,
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"formula_full": "Li4 Cu8 S6",
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},
{
"id": "jvasp-116519",
"created_at": "2022-09-04T14:38:31.980672Z",
"updated_at": "2022-09-04T14:38:31.980708Z",
"structure_string": "Li4 Fe6 F16\n1.0\n5.222541 0.035805 0.446676\n0.070879 5.532184 1.308975\n0.003615 -0.620812 9.901336\nLi Fe F\n4 6 16\ndirect\n0.303113 0.212869 0.801077 Li\n0.803753 0.900297 0.806443 Li\n0.196246 0.099703 0.193557 Li\n0.696887 0.787132 0.198923 Li\n0.752336 0.340134 -0.000547 Fe\n0.739956 0.176901 0.485226 Fe\n0.247664 0.659866 0.000547 Fe\n0.707357 0.603115 0.511611 Fe\n0.260044 0.823100 0.514774 Fe\n0.292642 0.396886 0.488390 Fe\n0.112302 0.151899 0.385485 F\n0.873644 0.077469 0.132182 F\n0.373683 0.841397 0.131522 F\n0.588260 0.920341 0.382857 F\n0.060565 0.665157 0.385034 F\n0.601240 0.456959 0.340044 F\n0.887697 0.848101 0.614516 F\n0.126356 0.922532 0.867819 F\n0.939434 0.334843 0.614967 F\n0.411739 0.079660 0.617144 F\n0.626316 0.158604 0.868478 F\n0.400493 0.352256 0.105383 F\n0.599506 0.647744 0.894617 F\n0.092920 0.419615 0.893344 F\n0.398759 0.543041 0.659956 F\n0.907079 0.580385 0.106656 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.8147176239948695,
"density_atomic": 0.08957473887840064,
"volume": 290.2604051717692,
"volume_molar": 6.723034680765485,
"formula_full": "Li4 Fe6 F16",
"formula_reduced": "Li2Fe3F8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 0.8125891353846153,
"spacegroup": 2
}
]
}