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{
"id": "mp-1095353",
"created_at": "2022-09-04T14:40:34.857673Z",
"structure_string": "Ir4 O8\n1.0\n4.942579 0.000000 0.000000\n0.000000 4.942579 0.000000\n0.000000 0.000000 4.942579\nIr O\n4 8\ndirect\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.152166 0.847834 0.347834 O\n0.847834 0.347834 0.152166 O\n0.347834 0.152166 0.847834 O\n0.652166 0.652166 0.652166 O\n0.847834 0.152166 0.652166 O\n0.152166 0.652166 0.847834 O\n0.652166 0.847834 0.152166 O\n0.347834 0.347834 0.347834 O\n",
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{
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"structure_string": "Li8 V6 P16 O58\n1.0\n9.778555 0.000000 0.000000\n-4.883961 -8.494069 0.000000\n-0.146288 0.080226 -14.215806\nLi V P O\n8 6 16 58\ndirect\n0.767635 0.670248 0.554864 Li\n0.770502 0.090166 0.060657 Li\n0.318631 0.221476 0.060520 Li\n0.672201 0.910124 0.437814 Li\n0.330597 0.098487 0.558623 Li\n0.695354 0.772791 0.940567 Li\n0.092426 0.317030 0.940724 Li\n0.045833 0.064189 0.490976 Li\n0.564311 0.000581 0.249089 V\n0.429963 0.995887 0.752528 V\n0.568690 0.564873 0.750516 V\n0.430804 0.436735 0.253265 V\n0.001736 0.567025 0.252122 V\n0.994874 0.436843 0.742977 V\n0.919925 0.687272 0.846756 P\n0.774809 0.686797 0.337424 P\n0.917764 0.222879 0.339800 P\n0.666115 0.334551 0.131976 P\n0.661035 0.329751 0.630005 P\n0.772558 0.089894 0.838077 P\n0.682091 0.910794 0.656886 P\n0.321872 0.232257 0.842571 P\n0.678823 0.768236 0.156242 P\n0.313776 0.089014 0.343533 P\n0.222990 0.910236 0.164080 P\n0.335344 0.667542 0.370834 P\n0.333974 0.664146 0.867683 P\n0.080550 0.777721 0.660679 P\n0.222546 0.310011 0.662699 P\n0.085624 0.317021 0.157317 P\n0.991434 0.784872 0.577411 O\n0.914716 0.656108 0.335482 O\n0.746513 0.753942 0.066842 O\n0.749638 0.662397 0.839076 O\n0.910787 0.527035 0.818793 O\n0.815886 0.475249 0.182421 O\n0.924921 0.383462 0.330342 O\n0.000382 0.242621 0.066563 O\n0.918000 0.257064 0.838196 O\n0.675634 0.485894 0.668538 O\n0.617334 0.528213 0.325489 O\n0.809099 0.325568 0.676229 O\n0.669034 0.340851 0.027626 O\n0.661246 0.325380 0.525595 O\n0.668394 0.183262 0.167713 O\n0.482344 0.380660 0.823299 O\n0.517659 0.336599 0.172380 O\n0.742947 0.086019 0.334251 O\n0.792436 0.002082 0.747807 O\n0.759294 0.984796 0.566775 O\n0.760253 0.001991 0.926907 O\n0.619074 0.097676 0.819949 O\n0.509064 0.182536 0.670544 O\n0.661674 0.917140 0.160403 O\n0.468568 0.088983 0.332317 O\n0.342019 0.258871 0.325479 O\n0.793257 0.790194 0.246060 O\n0.773905 0.771779 0.425398 O\n0.203036 0.201263 0.583617 O\n0.656885 0.741528 0.663963 O\n0.525844 0.911066 0.674797 O\n0.342442 0.085657 0.832283 O\n0.488566 0.813270 0.334433 O\n0.378463 0.904722 0.180317 O\n0.229889 0.003783 0.081107 O\n0.230900 0.031350 0.435123 O\n0.197762 0.987238 0.258979 O\n0.254827 0.915668 0.661602 O\n0.486718 0.670335 0.828835 O\n0.519974 0.619164 0.180340 O\n0.337755 0.816088 0.820831 O\n0.334893 0.669890 0.971814 O\n0.332171 0.655028 0.474636 O\n0.188532 0.667882 0.324421 O\n0.381573 0.461745 0.669175 O\n0.331412 0.516501 0.323080 O\n0.083074 0.739148 0.168377 O\n0.007009 0.797725 0.755723 O\n0.005858 0.759077 0.934405 O\n0.081210 0.618110 0.670238 O\n0.184158 0.517820 0.824847 O\n0.093473 0.475459 0.177236 O\n0.254153 0.339206 0.158704 O\n0.251023 0.242075 0.933414 O\n0.201796 0.213580 0.759792 O\n0.084751 0.345720 0.667732 O\n0.998818 0.200587 0.421627 O\n0.993749 0.202421 0.242753 O\n",
"nsites": 88,
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"elements": [
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"chemical_system": "Li-O-P-V",
"density": 2.509908067490609,
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"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
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"spacegroup": 1
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{
"id": "mp-774861",
"created_at": "2022-09-04T14:40:34.860709Z",
"structure_string": "Li4 Cr3 Ni2 Sn3 O16\n1.0\n3.025982 5.243566 0.000000\n-3.025982 5.243566 0.000000\n0.000000 0.153365 9.721105\nLi Cr Ni Sn O\n4 3 2 3 16\ndirect\n0.672309 0.672309 0.887776 Li\n0.988867 0.988867 0.994799 Li\n0.989347 0.989347 0.501532 Li\n0.336581 0.336581 0.395034 Li\n0.832958 0.832958 0.212665 Cr\n0.664522 0.171040 0.713569 Cr\n0.171040 0.664521 0.713569 Cr\n0.668021 0.668021 0.489615 Ni\n0.332689 0.332689 0.985636 Ni\n0.833173 0.339937 0.215817 Sn\n0.339937 0.833173 0.215817 Sn\n0.171474 0.171474 0.715119 Sn\n0.828802 0.315561 0.602842 O\n0.517402 0.517402 0.342952 O\n0.673731 0.673731 0.097158 O\n0.992843 0.992843 0.318651 O\n0.995098 0.995098 0.812845 O\n0.315561 0.828802 0.602842 O\n0.965034 0.534095 0.334625 O\n0.534095 0.965034 0.334625 O\n0.156815 0.156815 0.092799 O\n0.840122 0.840122 0.617267 O\n0.496156 0.039606 0.834771 O\n0.039606 0.496156 0.834771 O\n0.341006 0.341006 0.602503 O\n0.679397 0.144277 0.107227 O\n0.479989 0.479989 0.823829 O\n0.144277 0.679397 0.107227 O\n",
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"O"
],
"chemical_system": "Cr-Li-Ni-O-Sn",
"density": 4.915917515465331,
"density_atomic": 0.09076519029712206,
"volume": 308.4883082197186,
"volume_molar": 6.634857196119322,
"formula_full": "Li4 Cr3 Ni2 Sn3 O16",
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"energy": -194.80095387,
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{
"id": "mp-850222",
"created_at": "2022-09-04T14:40:34.861061Z",
"structure_string": "Fe2 O4\n1.0\n4.609413 0.000000 0.000000\n0.000000 4.609413 0.000000\n0.000000 0.000000 2.977108\nFe O\n2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.809456 0.190544 0.500000 O\n0.309456 0.309456 0.000000 O\n0.690544 0.690544 0.000000 O\n0.190544 0.809456 0.500000 O\n",
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"formula_full": "Fe2 O4",
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"spacegroup": 136
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{
"id": "mp-1217641",
"created_at": "2022-09-04T14:40:34.864359Z",
"structure_string": "Th4 Fe1 Sn8\n1.0\n0.000000 0.000000 4.498770\n4.524413 0.000000 0.000000\n0.000000 17.196453 0.000000\nTh Fe Sn\n4 1 8\ndirect\n0.250000 0.000000 0.398329 Th\n0.250000 0.500000 0.894807 Th\n0.750000 0.500000 0.106259 Th\n0.750000 0.000000 0.602250 Th\n0.250000 0.000000 0.193335 Fe\n0.250000 0.500000 0.259582 Sn\n0.250000 0.000000 0.748120 Sn\n0.750000 0.000000 0.260277 Sn\n0.750000 0.500000 0.749472 Sn\n0.250000 0.000000 0.049259 Sn\n0.250000 0.500000 0.561512 Sn\n0.750000 0.500000 0.437581 Sn\n0.750000 0.000000 0.936217 Sn\n",
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"formula_full": "Th4 Fe1 Sn8",
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{
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"formula_full": "Cs2 Hg1 Bi1 Cl6",
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{
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"formula_full": "La1 Ce1 Al4",
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{
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"structure_string": "Mg12 Al2 Sb2\n1.0\n5.234656 0.000000 0.000000\n0.000000 6.371727 0.000000\n0.000000 0.000000 10.735384\nMg Al Sb\n12 2 2\ndirect\n0.500000 0.249365 0.583646 Mg\n0.500000 0.750635 0.583646 Mg\n0.000000 0.255123 0.415847 Mg\n0.000000 0.744877 0.415847 Mg\n0.000000 0.000000 0.669308 Mg\n0.000000 0.000000 0.166450 Mg\n0.500000 0.749365 0.083646 Mg\n0.500000 0.250635 0.083646 Mg\n0.000000 0.755123 0.915847 Mg\n0.000000 0.244877 0.915847 Mg\n0.000000 0.500000 0.169308 Mg\n0.000000 0.500000 0.666450 Mg\n0.500000 0.000000 0.832398 Al\n0.500000 0.500000 0.332398 Al\n0.500000 0.000000 0.332862 Sb\n0.500000 0.500000 0.832862 Sb\n",
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"formula_full": "Mg12 Al2 Sb2",
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{
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{
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}