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{
"id": "jvasp-121316",
"created_at": "2022-09-04T14:38:50.141975Z",
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.888965 -0.106016 0.427162\n0.798979 4.733614 1.428726\n0.075873 0.134440 8.579456\nLi Mn Co O\n7 4 1 12\ndirect\n0.247131 0.413390 0.080559 Li\n0.752647 0.581809 0.904819 Li\n0.244034 0.750164 0.744144 Li\n0.242949 0.088324 0.425469 Li\n0.751794 0.250034 0.253170 Li\n0.760404 0.920184 0.589094 Li\n0.000356 0.333365 0.667314 Li\n-0.000054 0.005353 0.992089 Mn\n0.500274 0.495298 0.506845 Mn\n0.000012 0.665064 0.336905 Mn\n0.499990 0.830848 0.168749 Mn\n0.499958 0.166636 0.831629 Co\n0.128752 0.022316 0.202135 O\n0.630165 0.183449 0.038322 O\n0.132760 0.343949 0.881660 O\n0.137963 0.703291 0.527140 O\n0.626207 0.856035 0.371226 O\n0.607416 0.523479 0.704568 O\n0.369732 0.811700 0.964793 O\n0.868018 0.963490 0.805321 O\n0.392629 0.145573 0.627355 O\n0.373942 0.476561 0.296327 O\n0.870721 0.646402 0.128809 O\n0.862186 0.323266 0.451571 O\n",
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{
"id": "jvasp-111313",
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{
"id": "jvasp-119725",
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"updated_at": "2022-09-04T14:38:50.465431Z",
"structure_string": "Li7 Fe1 O5 F1\n1.0\n4.761097 -0.015977 -2.463770\n-2.759799 4.663778 -0.045167\n0.071315 0.050203 5.659814\nLi Fe O F\n7 1 5 1\ndirect\n0.525223 0.117854 0.177102 Li\n0.896726 0.768268 0.387252 Li\n0.737243 0.486312 0.686735 Li\n0.195802 0.470001 0.319421 Li\n0.129697 0.222806 0.658560 Li\n0.441182 0.931738 0.643073 Li\n0.308271 0.639868 0.970251 Li\n0.943125 0.952849 0.990227 Fe\n0.875709 0.074566 0.252772 O\n0.890199 0.231184 0.817358 O\n0.494785 0.614743 0.752452 O\n0.177795 0.809074 0.246406 O\n0.133554 0.896918 0.789890 O\n0.530382 0.441705 0.293659 F\n",
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{
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"updated_at": "2022-09-04T14:38:51.669455Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n4.231365 0.000188 -2.030792\n-0.000226 8.337413 0.000261\n-0.229984 -0.000222 7.127630\nLi V P O\n2 2 4 14\ndirect\n0.318488 0.483520 0.788267 Li\n0.681511 0.983519 0.211731 Li\n0.271132 0.839976 0.730646 V\n0.728869 0.339977 0.269355 V\n0.434979 0.186844 0.545856 P\n0.061893 0.790772 0.008829 P\n0.938109 0.290771 0.991172 P\n0.565024 0.686843 0.454145 P\n0.685339 0.527631 0.416870 O\n0.804937 0.824593 0.491523 O\n0.566639 0.167876 0.385723 O\n0.218975 0.943456 0.971018 O\n0.244290 0.740338 0.249218 O\n0.755710 0.240337 0.750782 O\n0.314662 0.027631 0.583131 O\n0.433365 0.667876 0.614280 O\n0.195065 0.324594 0.508477 O\n0.882748 0.164096 0.128732 O\n0.117255 0.664095 0.871270 O\n0.274312 0.323689 0.021703 O\n0.781024 0.443456 0.028981 O\n0.725688 0.823689 -0.021703 O\n",
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{
"id": "jvasp-120457",
"created_at": "2022-09-04T14:38:50.798397Z",
"updated_at": "2022-09-04T14:38:50.798422Z",
"structure_string": "Na6 In2 P4 O16\n1.0\n5.494344 -0.000000 0.000000\n0.000000 7.029786 0.003408\n0.000000 0.002175 8.679242\nNa In P O\n6 2 4 16\ndirect\n0.750000 0.500013 0.749965 Na\n0.250000 0.499988 0.250035 Na\n0.750000 0.713777 0.439543 Na\n0.250000 0.286224 0.560457 Na\n0.750000 0.286327 0.060467 Na\n0.250000 0.713674 0.939533 Na\n0.750000 0.000011 0.750026 In\n0.250000 -0.000011 0.249974 In\n0.250000 0.223092 0.902729 P\n0.750000 0.776909 0.097271 P\n0.250000 0.776887 0.597281 P\n0.750000 0.223114 0.402719 P\n0.480149 0.224241 0.794096 O\n0.980148 0.775761 0.205904 O\n0.519851 0.775761 0.205904 O\n0.019851 0.224241 0.794096 O\n0.250000 0.040228 0.002434 O\n0.750000 0.959773 0.997567 O\n0.480153 0.775792 0.705910 O\n0.250000 0.959694 0.497514 O\n0.519846 0.224209 0.294090 O\n0.019847 0.775792 0.705910 O\n0.250000 0.599039 0.498363 O\n0.750000 0.400962 0.501637 O\n0.750000 0.599120 0.998284 O\n0.750000 0.040307 0.502487 O\n0.980153 0.224209 0.294090 O\n0.250000 0.400882 0.001716 O\n",
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{
"id": "jvasp-119208",
"created_at": "2022-09-04T14:38:50.291288Z",
"updated_at": "2022-09-04T14:38:50.291315Z",
"structure_string": "Ba2 Sr2 Pd2 F12\n1.0\n9.033410 -0.013633 0.000000\n-7.019542 5.685834 0.000000\n-0.000000 -0.000000 6.012476\nBa Sr Pd F\n2 2 2 12\ndirect\n0.336290 0.663709 0.500000 Ba\n0.836291 0.163710 -0.000000 Ba\n0.659918 0.340082 0.500000 Sr\n0.159918 0.840081 -0.000000 Sr\n0.004216 0.995782 0.500000 Pd\n0.504217 0.495783 -0.000000 Pd\n0.252637 0.077351 0.334510 F\n0.922649 0.747363 0.665491 F\n0.581308 0.742061 0.162164 F\n0.257939 0.418691 0.837836 F\n0.757939 0.918691 0.662165 F\n0.484682 -0.000359 0.748731 F\n0.000360 0.515318 0.251270 F\n0.752637 0.577351 0.165491 F\n0.984682 0.499641 0.751270 F\n0.500360 0.015318 0.248731 F\n0.081308 0.242061 0.337836 F\n0.422649 0.247363 0.834510 F\n",
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{
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"created_at": "2022-09-04T14:38:49.994372Z",
"updated_at": "2022-09-04T14:38:49.994390Z",
"structure_string": "Zr3 Ti1 Pb4 O12\n1.0\n5.815686 0.000297 -0.002137\n-2.908688 4.779739 -1.690400\n-0.000184 -0.012282 10.101679\nZr Ti Pb O\n3 1 4 12\ndirect\n0.355426 0.706166 0.116193 Zr\n0.853650 0.708956 0.621580 Zr\n0.106667 0.213012 0.369600 Zr\n0.600062 0.200293 0.867164 Ti\n0.204258 0.418120 0.746732 Pb\n0.708354 0.411016 0.227075 Pb\n0.465384 0.921594 0.493802 Pb\n0.948923 0.899633 0.982062 Pb\n0.768690 -0.000151 0.216812 O\n0.271835 -0.002358 0.732468 O\n0.971505 0.494546 0.469449 O\n0.491150 0.487200 0.971993 O\n0.463203 -0.000254 0.994717 O\n0.286667 0.002109 0.266104 O\n0.964750 0.488723 0.010604 O\n0.459848 0.506969 0.527005 O\n0.782276 0.481855 0.754447 O\n0.769546 0.004570 0.773882 O\n0.947391 -0.000736 0.508338 O\n0.303836 0.505550 0.257772 O\n",
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{
"id": "jvasp-119125",
"created_at": "2022-09-04T14:38:51.890045Z",
"updated_at": "2022-09-04T14:38:51.890060Z",
"structure_string": "Y4 Co16 B3 C1\n1.0\n4.941314 0.000000 0.000000\n-2.470657 4.279303 0.000000\n-0.000000 -0.000000 13.599392\nY Co B C\n4 16 3 1\ndirect\n0.333332 0.666666 0.748319 Y\n0.333332 0.666666 0.251681 Y\n0.333332 0.666666 0.500000 Y\n0.333332 0.666666 -0.000000 Y\n0.000000 0.000000 0.252371 Co\n0.000000 0.000000 0.747629 Co\n0.666666 0.333333 0.250637 Co\n0.666666 0.333333 0.749363 Co\n0.833489 0.666979 0.891038 Co\n0.831391 0.662784 0.396398 Co\n0.833489 0.166510 0.891038 Co\n0.831392 0.168607 0.396398 Co\n0.333020 0.166510 0.891038 Co\n0.337215 0.168607 0.396398 Co\n0.833489 0.666979 0.108962 Co\n0.831391 0.662784 0.603602 Co\n0.833489 0.166510 0.108962 Co\n0.831392 0.168607 0.603602 Co\n0.333020 0.166510 0.108962 Co\n0.337215 0.168607 0.603602 Co\n0.666666 0.333333 -0.000000 B\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.666666 0.333333 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:38:51.533510Z",
"updated_at": "2022-09-04T14:38:51.533540Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.854618 -0.000000 0.000000\n0.000000 4.917614 0.074790\n-0.000000 -0.032692 14.157802\nLi Mn Co O\n7 2 3 12\ndirect\n-0.000000 0.002203 0.485604 Li\n0.500000 0.816148 0.188893 Li\n-0.000000 0.659528 0.834793 Li\n-0.000000 0.337149 0.179709 Li\n0.500000 0.171924 0.831839 Li\n0.500000 0.516292 0.479290 Li\n-0.000000 0.667869 0.333689 Li\n-0.000000 0.993971 0.000787 Mn\n0.500000 0.837057 0.665698 Mn\n-0.000000 0.336475 0.666901 Co\n0.500000 0.168000 0.333150 Co\n0.500000 0.495287 0.000016 Co\n0.500000 0.158916 0.071174 O\n-0.000000 0.015317 0.258857 O\n0.500000 0.831434 0.924417 O\n-0.000000 0.671021 0.594351 O\n-0.000000 0.327259 0.925376 O\n0.500000 0.170921 0.596880 O\n0.500000 0.474125 0.255025 O\n-0.000000 0.999455 0.742155 O\n0.500000 0.861667 0.411656 O\n-0.000000 0.662326 0.070840 O\n-0.000000 0.320844 0.407438 O\n0.500000 0.504808 0.741465 O\n",
"nsites": 24,
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"elements": [
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],
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{
"id": "jvasp-116888",
"created_at": "2022-09-04T14:38:51.544533Z",
"updated_at": "2022-09-04T14:38:51.544563Z",
"structure_string": "Li5 Mn5 Sn2 O12\n1.0\n5.321577 -0.040792 0.493416\n-2.729315 4.568554 0.493416\n0.074343 0.129851 10.131786\nLi Mn Sn O\n5 5 2 12\ndirect\n0.807861 0.675477 0.250323 Li\n0.667766 0.824434 0.744942 Li\n0.324522 0.192138 0.749678 Li\n0.175565 0.332232 0.255060 Li\n0.079185 0.920812 0.500001 Li\n0.915468 0.084533 0.000000 Mn\n0.005465 0.513834 0.740030 Mn\n0.486164 0.994533 0.259971 Mn\n0.580368 0.419631 0.000000 Mn\n0.422821 0.577178 0.500001 Mn\n0.247768 0.752230 0.000000 Sn\n0.753688 0.246312 0.500001 Sn\n0.202570 0.023689 0.126930 O\n0.060188 0.230022 0.616134 O\n0.769977 0.939811 0.383868 O\n0.877228 0.382273 0.123886 O\n0.617727 0.122772 0.876115 O\n0.691434 0.526689 0.615004 O\n0.473310 0.308565 0.384997 O\n0.524950 0.708705 0.122832 O\n0.291294 0.475048 0.877169 O\n0.395631 0.847274 0.610863 O\n0.152724 0.604367 0.389139 O\n0.976310 0.797429 0.873072 O\n",
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"formula_full": "Li5 Mn5 Sn2 O12",
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{
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"created_at": "2022-09-04T14:38:50.294479Z",
"updated_at": "2022-09-04T14:38:50.294504Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n5.037060 0.001371 3.849185\n4.229562 2.735467 3.849185\n-0.001303 -0.000384 9.680538\nLi Mn Co O\n5 2 1 8\ndirect\n0.116890 0.116892 0.620554 Li\n0.378534 0.378537 0.851677 Li\n0.624742 0.624743 0.133168 Li\n0.879824 0.879826 0.393256 Li\n0.493647 0.493648 0.512009 Li\n0.003458 0.003461 0.996152 Mn\n0.241796 0.241797 0.258094 Mn\n0.753502 0.753505 0.743921 Co\n0.185239 0.185241 0.922403 O\n0.443337 0.443338 0.166743 O\n0.700780 0.700781 0.413876 O\n0.926651 0.926654 0.691126 O\n0.078357 0.078358 0.302863 O\n0.300323 0.300325 0.586133 O\n0.558128 0.558130 0.829459 O\n0.814778 0.814780 0.078558 O\n",
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{
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"updated_at": "2022-09-04T14:38:51.099765Z",
"structure_string": "K1 U2 Sb1 Se8\n1.0\n6.874206 0.012557 1.064741\n-2.505567 6.401328 1.064741\n0.026465 0.038855 7.415028\nK U Sb Se\n1 2 1 8\ndirect\n0.117791 0.117791 0.529416 K\n0.495224 -0.004069 0.016550 U\n-0.004070 0.495224 0.016550 U\n0.582066 0.582066 0.665592 Sb\n0.063904 0.809134 0.234820 Se\n0.809134 0.063905 0.234820 Se\n0.781334 0.781334 0.893804 Se\n0.269343 0.269343 0.898009 Se\n0.574799 0.314664 0.239494 Se\n0.314664 0.574799 0.239494 Se\n0.812435 0.320349 0.732464 Se\n0.320349 0.812435 0.732464 Se\n",
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],
"chemical_system": "K-Sb-Se-U",
"density": 6.462683310996012,
"density_atomic": 0.03681473211465015,
"volume": 325.95646662942,
"volume_molar": 16.357964363955084,
"formula_full": "K1 U2 Sb1 Se8",
"formula_reduced": "KU2SbSe8",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.337476919444444,
"spacegroup": 8
}
]
}