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{
"id": "mp-1196505",
"created_at": "2022-09-04T14:39:33.113416Z",
"structure_string": "Na18 Fe2 Mo12 O48\n1.0\n7.845053 -7.551845 0.000000\n7.845053 7.551845 0.000000\n0.575458 0.000000 10.874009\nNa Fe Mo O\n18 2 12 48\ndirect\n0.977706 0.530970 0.739522 Na\n0.739522 0.977706 0.530970 Na\n0.530970 0.739522 0.977706 Na\n0.022294 0.469030 0.260478 Na\n0.260478 0.022294 0.469030 Na\n0.469030 0.260478 0.022294 Na\n0.179492 0.731395 0.936341 Na\n0.936341 0.179492 0.731395 Na\n0.731395 0.936341 0.179492 Na\n0.820508 0.268605 0.063659 Na\n0.063659 0.820508 0.268605 Na\n0.268605 0.063659 0.820508 Na\n0.790532 0.327658 0.531679 Na\n0.531679 0.790532 0.327658 Na\n0.327658 0.531679 0.790532 Na\n0.209468 0.672342 0.468321 Na\n0.468321 0.209468 0.672342 Na\n0.672342 0.468321 0.209468 Na\n0.746405 0.746405 0.746405 Fe\n0.253595 0.253595 0.253595 Fe\n0.830400 0.641126 0.448236 Mo\n0.448236 0.830400 0.641126 Mo\n0.641126 0.448236 0.830400 Mo\n0.169600 0.358874 0.551764 Mo\n0.551764 0.169600 0.358874 Mo\n0.358874 0.551764 0.169600 Mo\n0.127497 0.341925 0.962544 Mo\n0.962544 0.127497 0.341925 Mo\n0.341925 0.962544 0.127497 Mo\n0.872503 0.658075 0.037456 Mo\n0.037456 0.872503 0.658075 Mo\n0.658075 0.037456 0.872503 Mo\n0.749226 0.771666 0.385666 O\n0.385666 0.749226 0.771666 O\n0.771666 0.385666 0.749226 O\n0.250774 0.228334 0.614334 O\n0.614334 0.250774 0.228334 O\n0.228334 0.614334 0.250774 O\n0.772157 0.503265 0.391550 O\n0.391550 0.772157 0.503265 O\n0.503265 0.391550 0.772157 O\n0.227843 0.496735 0.608450 O\n0.608450 0.227843 0.496735 O\n0.496735 0.608450 0.227843 O\n0.989982 0.644730 0.399056 O\n0.399056 0.989982 0.644730 O\n0.644730 0.399056 0.989982 O\n0.010018 0.355270 0.600944 O\n0.600944 0.010018 0.355270 O\n0.355270 0.600944 0.010018 O\n0.816744 0.631062 0.616722 O\n0.616722 0.816744 0.631062 O\n0.631062 0.616722 0.816744 O\n0.183256 0.368938 0.383278 O\n0.383278 0.183256 0.368938 O\n0.368938 0.383278 0.183256 O\n0.262579 0.271931 0.895803 O\n0.895803 0.262579 0.271931 O\n0.271931 0.895803 0.262579 O\n0.737421 0.728069 0.104197 O\n0.104197 0.737421 0.728069 O\n0.728069 0.104197 0.737421 O\n0.995832 0.265827 0.914797 O\n0.914797 0.995832 0.265827 O\n0.265827 0.914797 0.995832 O\n0.004168 0.734173 0.085203 O\n0.085203 0.004168 0.734173 O\n0.734173 0.085203 0.004168 O\n0.120953 0.499055 0.904909 O\n0.904909 0.120953 0.499055 O\n0.499055 0.904909 0.120953 O\n0.879047 0.500945 0.095091 O\n0.095091 0.879047 0.500945 O\n0.500945 0.095091 0.879047 O\n0.134342 0.329110 0.131389 O\n0.131389 0.134342 0.329110 O\n0.329110 0.131389 0.134342 O\n0.865658 0.670890 0.868611 O\n0.868611 0.865658 0.670890 O\n0.670890 0.868611 0.865658 O\n",
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{
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{
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{
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"structure_string": "Ca2 Pr2 Cr4 O12\n1.0\n5.436355 0.000000 0.000000\n0.000000 5.503895 0.000000\n0.000000 0.000000 7.704764\nCa Pr Cr O\n2 2 4 12\ndirect\n0.489787 0.207548 0.000000 Ca\n0.989787 0.792452 0.500000 Ca\n0.009718 0.709208 0.000000 Pr\n0.509718 0.290792 0.500000 Pr\n0.000303 0.248461 0.750703 Cr\n0.000303 0.248461 0.249297 Cr\n0.500303 0.751539 0.250703 Cr\n0.500303 0.751539 0.749297 Cr\n0.078193 0.228495 0.500000 O\n0.214824 0.964699 0.791836 O\n0.214824 0.964699 0.208164 O\n0.287411 0.462596 0.206434 O\n0.287411 0.462596 0.793566 O\n0.417223 0.730205 0.500000 O\n0.578193 0.771505 0.000000 O\n0.714824 0.035301 0.708164 O\n0.714824 0.035301 0.291836 O\n0.787411 0.537404 0.706434 O\n0.787411 0.537404 0.293566 O\n0.917223 0.269795 0.000000 O\n",
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{
"id": "mp-778193",
"created_at": "2022-09-04T14:42:25.599354Z",
"structure_string": "Co4 O6 F2\n1.0\n3.020381 -3.151700 0.000000\n3.020381 3.151700 0.000000\n0.000000 0.000000 5.915563\nCo O F\n4 6 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.524805 0.475195 0.250000 Co\n0.475195 0.524805 0.750000 Co\n0.191452 0.808548 0.750000 O\n0.305636 0.305636 0.000000 O\n0.305636 0.305636 0.500000 O\n0.694364 0.694364 0.000000 O\n0.694364 0.694364 0.500000 O\n0.808548 0.191452 0.250000 O\n0.219638 0.780362 0.250000 F\n0.780362 0.219638 0.750000 F\n",
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{
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{
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{
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"structure_string": "Li8 Mn2 V2 P6 O24\n1.0\n-9.271697 -0.016389 0.133445\n0.190439 -4.790061 6.959757\n-3.713275 2.793502 7.060494\nLi Mn V P O\n8 2 2 6 24\ndirect\n0.863810 0.263849 0.810171 Li\n0.899239 0.937595 0.369457 Li\n0.855135 0.664497 0.066761 Li\n0.592952 0.789917 0.666917 Li\n0.412766 0.200015 0.324863 Li\n0.147702 0.343472 0.928210 Li\n0.097252 0.060666 0.631326 Li\n0.137015 0.731743 0.197302 Li\n0.966223 0.648589 0.690015 Mn\n0.562101 0.851441 0.286544 Mn\n0.440865 0.151390 0.706099 V\n0.034946 0.351638 0.308191 V\n0.748949 0.957549 0.781632 P\n0.750231 0.537627 0.508535 P\n0.758383 0.251901 0.202333 P\n0.241898 0.753516 0.806331 P\n0.249506 0.447841 0.498029 P\n0.251811 0.055528 0.202476 P\n0.893717 0.153500 0.636182 O\n0.803884 0.485627 0.671052 O\n0.798882 0.842077 0.677516 O\n0.898163 0.551149 0.305589 O\n0.900909 0.207413 0.259884 O\n0.724895 0.738598 0.430488 O\n0.580068 0.989241 0.801191 O\n0.587024 0.388619 0.606749 O\n0.810550 0.465412 0.033905 O\n0.748573 0.130923 0.116074 O\n0.586402 0.190713 0.403900 O\n0.739705 0.855532 0.996123 O\n0.275709 0.160788 0.977183 O\n0.410045 0.792790 0.616944 O\n0.264783 0.878239 0.886649 O\n0.180097 0.537127 0.987217 O\n0.408637 0.601544 0.383252 O\n0.414443 0.035032 0.202807 O\n0.282002 0.245694 0.572831 O\n0.100304 0.800823 0.753878 O\n0.102427 0.427527 0.702369 O\n0.186921 0.172741 0.306677 O\n0.181214 0.487613 0.346522 O\n0.109863 0.862509 0.339822 O\n",
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{
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"elements": [
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],
"chemical_system": "Ce-F-Li-N-O-Si",
"density": 3.7739963337603846,
"density_atomic": 0.08656321805165328,
"volume": 1340.0610861160621,
"volume_molar": 6.956928006542593,
"formula_full": "Li28 Ce10 Si22 N38 O14 F4",
"formula_reduced": "Li14Ce5Si11N19O7F2",
"formula_anonymous": "A2B5C7D11E14F19",
"energy": -838.16513183,
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"energy_uncorrected": -812.98113183,
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"updated_at": "2021-11-28T01:35:06.800000Z",
"spacegroup": 31
},
{
"id": "mp-505143",
"created_at": "2022-09-04T14:47:34.843216Z",
"structure_string": "Pu2 Si4 Ir4\n1.0\n4.107011 0.000000 0.000000\n0.000000 4.107011 0.000000\n0.000000 0.000000 9.887441\nPu Si Ir\n2 4 4\ndirect\n0.500000 0.000000 0.746154 Pu\n0.000000 0.500000 0.253846 Pu\n0.500000 0.000000 0.132024 Si\n0.000000 0.500000 0.867976 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.371423 Ir\n0.000000 0.500000 0.628577 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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"density": 13.63275163535005,
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"volume": 166.7768001790495,
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"formula_full": "Pu2 Si4 Ir4",
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"formula_anonymous": "AB2C2",
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{
"id": "mp-1198111",
"created_at": "2022-09-04T14:39:35.486254Z",
"structure_string": "Al4 Si4 C2 N2 O20\n1.0\n-5.238658 0.000000 0.000000\n-2.619329 -4.536853 0.000000\n-2.596669 0.000000 20.954874\nAl Si C N O\n4 4 2 2 20\ndirect\n0.894007 0.257250 0.663192 Al\n0.151257 0.742750 0.163192 Al\n0.253330 0.616567 0.663250 Al\n0.869898 0.383433 0.163250 Al\n0.650632 0.581845 0.531303 Si\n0.232477 0.418155 0.031303 Si\n0.991814 0.924630 0.531332 Si\n0.916443 0.075370 0.031332 Si\n0.620294 0.800157 0.852197 C\n0.420451 0.199843 0.352197 C\n0.818500 0.593283 0.879628 N\n0.411783 0.406717 0.379628 N\n0.862779 0.253712 0.501465 O\n0.116492 0.746288 0.001465 O\n0.335262 0.728754 0.502081 O\n0.064016 0.271246 0.002081 O\n0.803618 0.781082 0.510727 O\n0.584699 0.218918 0.010727 O\n0.602554 0.551689 0.609711 O\n0.154243 0.448311 0.109711 O\n0.983857 0.935109 0.609630 O\n0.918966 0.064891 0.109630 O\n0.206711 0.321342 0.628424 O\n0.528053 0.678658 0.128424 O\n0.541673 0.328763 0.713111 O\n0.870436 0.671237 0.213111 O\n0.931134 0.557931 0.707575 O\n0.489066 0.442069 0.207575 O\n0.149462 0.944042 0.713575 O\n0.093504 0.055958 0.213575 O\n0.430684 0.999219 0.825799 O\n0.429903 0.000781 0.325799 O\n",
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"formula_full": "Al4 Si4 C2 N2 O20",
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},
{
"id": "mp-1219743",
"created_at": "2022-09-04T14:44:03.299964Z",
"structure_string": "Pu2 Sb1 Te2\n1.0\n4.271203 0.000000 0.000000\n0.000000 4.271203 0.000000\n0.000000 0.000000 8.778921\nPu Sb Te\n2 1 2\ndirect\n0.500000 0.000000 0.721683 Pu\n0.000000 0.500000 0.278317 Pu\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.358219 Te\n0.000000 0.500000 0.641781 Te\n",
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],
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"volume": 160.15539270419748,
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"formula_full": "Pu2 Sb1 Te2",
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"energy": -43.50283505,
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"updated_at": "2021-11-28T01:36:24.432000Z",
"spacegroup": 115
}
]
}