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{
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},
{
"id": "mp-555031",
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"structure_string": "Fe12 Si4 P20 O76\n1.0\n7.290766 -12.627976 0.000000\n7.290766 12.627976 0.000000\n0.000000 0.000000 7.641007\nFe Si P O\n12 4 20 76\ndirect\n0.657307 0.976595 0.288466 Fe\n0.680712 0.657307 0.788466 Fe\n0.325489 0.337201 0.691648 Fe\n0.023405 0.680712 0.288466 Fe\n0.337201 0.011712 0.191648 Fe\n0.674511 0.662799 0.191648 Fe\n0.976595 0.319288 0.788466 Fe\n0.662799 0.988288 0.691648 Fe\n0.319288 0.342693 0.288466 Fe\n0.988288 0.325489 0.191648 Fe\n0.011712 0.674511 0.691648 Fe\n0.342693 0.023405 0.788466 Fe\n0.666667 0.333333 0.952432 Si\n0.666667 0.333333 0.535174 Si\n0.333333 0.666667 0.035174 Si\n0.333333 0.666667 0.452432 Si\n0.577344 0.094525 0.996839 P\n0.778922 0.568007 0.484892 P\n0.210915 0.778922 0.984892 P\n0.094525 0.517181 0.496839 P\n0.085677 0.232006 0.489626 P\n0.517181 0.422656 0.996839 P\n0.853672 0.085677 0.989626 P\n0.905475 0.482819 0.996839 P\n0.000000 0.000000 0.932098 P\n0.221078 0.431993 0.984892 P\n0.767994 0.853672 0.489626 P\n0.914323 0.767994 0.989626 P\n0.422656 0.905475 0.496839 P\n0.789085 0.221078 0.484892 P\n0.000000 0.000000 0.432098 P\n0.431993 0.210915 0.484892 P\n0.232006 0.146328 0.989626 P\n0.568007 0.789085 0.984892 P\n0.146328 0.914323 0.489626 P\n0.482819 0.577344 0.496839 P\n0.456999 0.384704 0.824090 O\n0.362551 0.264027 0.485459 O\n0.601303 0.542308 0.990515 O\n0.421821 0.640564 0.528006 O\n0.550608 0.305961 0.462406 O\n0.949761 0.551096 0.158960 O\n0.788696 0.033391 0.152953 O\n0.551096 0.601334 0.658960 O\n0.333333 0.666667 0.243902 O\n0.141153 0.729660 0.825196 O\n0.000000 0.000000 0.243023 O\n0.666667 0.333333 0.743902 O\n0.542308 0.941005 0.490515 O\n0.733094 0.575648 0.660521 O\n0.588507 0.858847 0.825196 O\n0.694039 0.244648 0.462406 O\n0.270340 0.411493 0.825196 O\n0.842554 0.266906 0.660521 O\n0.033391 0.244695 0.652953 O\n0.448904 0.398666 0.158960 O\n0.956663 0.073813 0.000505 O\n0.241725 0.203070 0.817444 O\n0.729660 0.588507 0.325196 O\n0.244695 0.211304 0.152953 O\n0.457692 0.058995 0.990515 O\n0.305961 0.755352 0.962406 O\n0.966609 0.755305 0.152953 O\n0.098524 0.362551 0.985459 O\n0.695332 0.903282 0.491897 O\n0.218742 0.578179 0.528006 O\n0.792050 0.695332 0.991897 O\n0.637449 0.735973 0.985459 O\n0.781258 0.421821 0.028006 O\n0.264027 0.901476 0.985459 O\n0.927706 0.543001 0.824090 O\n0.735973 0.098524 0.485459 O\n0.615296 0.072294 0.824090 O\n0.000000 0.000000 0.743023 O\n0.207950 0.304668 0.491897 O\n0.755352 0.449392 0.462406 O\n0.359436 0.781258 0.528006 O\n0.038656 0.241725 0.317444 O\n0.424352 0.157446 0.660521 O\n0.384704 0.927706 0.324090 O\n0.266906 0.424352 0.160521 O\n0.543001 0.615296 0.324090 O\n0.903282 0.207950 0.991897 O\n0.398666 0.949761 0.658960 O\n0.072294 0.456999 0.324090 O\n0.601334 0.050239 0.158960 O\n0.926187 0.882849 0.000505 O\n0.901476 0.637449 0.485459 O\n0.961344 0.758275 0.817444 O\n0.304668 0.096718 0.991897 O\n0.640564 0.218742 0.028006 O\n0.157446 0.733094 0.160521 O\n0.449392 0.694039 0.962406 O\n0.203070 0.961344 0.317444 O\n0.796930 0.038656 0.817444 O\n0.578179 0.359436 0.028006 O\n0.398697 0.457692 0.490515 O\n0.211304 0.966609 0.652953 O\n0.758275 0.796930 0.317444 O\n0.096718 0.792050 0.491897 O\n0.411493 0.141153 0.325196 O\n0.073813 0.117151 0.500505 O\n0.755305 0.788696 0.652953 O\n0.858847 0.270340 0.325196 O\n0.050239 0.448904 0.658960 O\n0.575648 0.842554 0.160521 O\n0.941005 0.398697 0.990515 O\n0.117151 0.043337 0.000505 O\n0.882849 0.956663 0.500505 O\n0.058995 0.601303 0.490515 O\n0.043337 0.926187 0.500505 O\n0.244648 0.550608 0.962406 O\n",
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{
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"structure_string": "Li12 Fe12 Si12 O48\n1.0\n10.702070 0.005241 0.000000\n-5.346180 9.420308 0.000000\n0.000000 0.000000 12.207158\nLi Fe Si O\n12 12 12 48\ndirect\n-0.000000 0.500000 0.341940 Li\n-0.000000 0.500000 0.837697 Li\n-0.000000 -0.000000 0.000846 Li\n-0.000000 -0.000000 0.336232 Li\n-0.000000 -0.000000 0.667746 Li\n0.500000 0.500000 0.159304 Li\n0.500000 0.500000 0.668862 Li\n0.500000 -0.000000 0.378662 Li\n0.500000 -0.000000 0.006263 Li\n0.500000 -0.000000 0.187351 Li\n0.500000 -0.000000 0.633049 Li\n0.500000 -0.000000 0.825103 Li\n0.000528 0.750168 0.839000 Fe\n0.243499 0.749717 0.170803 Fe\n0.999472 0.249832 0.839000 Fe\n0.256276 0.505734 0.502478 Fe\n0.249249 0.253034 0.163437 Fe\n0.504460 0.751058 0.833840 Fe\n0.242699 0.999910 0.500796 Fe\n0.495540 0.248942 0.833840 Fe\n0.750751 0.746966 0.163437 Fe\n0.743724 0.494266 0.502478 Fe\n0.756501 0.250283 0.170803 Fe\n0.757301 0.000090 0.500796 Fe\n0.992794 0.746980 0.338861 Si\n0.007206 0.253020 0.338861 Si\n0.257193 0.755201 0.673217 Si\n0.251839 0.509056 0.000176 Si\n0.499517 0.752266 0.328133 Si\n0.245877 0.249794 0.666922 Si\n0.255111 0.001113 0.003432 Si\n0.754123 0.750206 0.666922 Si\n0.500483 0.247734 0.328133 Si\n0.748161 0.490944 0.000176 Si\n0.742807 0.244799 0.673217 Si\n0.744889 0.998887 0.003432 Si\n0.104312 0.895224 0.941651 O\n0.085130 0.892734 0.410628 O\n0.088321 0.698527 0.263567 O\n0.122307 0.704006 0.759012 O\n0.320547 0.929428 0.091160 O\n0.296547 0.892442 0.591452 O\n0.093590 0.395535 0.413489 O\n0.211462 0.609497 0.074442 O\n0.231712 0.618900 0.604187 O\n0.113290 0.417013 0.918346 O\n0.099495 0.196556 0.741225 O\n0.413003 0.823428 0.261590 O\n0.411385 0.829822 0.744416 O\n0.099010 0.198885 0.263798 O\n0.299547 0.418956 0.083290 O\n0.396360 0.616974 0.401559 O\n0.391338 0.604792 0.923331 O\n0.302577 0.391642 0.591867 O\n0.601894 0.893116 0.405351 O\n0.206390 0.106308 0.061938 O\n0.604981 0.926736 0.918326 O\n0.193403 0.103792 0.595651 O\n0.579027 0.700466 0.238367 O\n0.389528 0.298480 0.742234 O\n0.610472 0.701520 0.742234 O\n0.420973 0.299534 0.238367 O\n0.806597 0.896208 0.595651 O\n0.395019 0.073264 0.918326 O\n0.793610 0.893692 0.061938 O\n0.398106 0.106884 0.405351 O\n0.697423 0.608358 0.591867 O\n0.608662 0.395208 0.923331 O\n0.603640 0.383026 0.401559 O\n0.700453 0.581044 0.083290 O\n0.900990 0.801115 0.263798 O\n0.588615 0.170178 0.744416 O\n0.586997 0.176572 0.261590 O\n0.900505 0.803444 0.741225 O\n0.886710 0.582987 0.918346 O\n0.768288 0.381100 0.604187 O\n0.788538 0.390503 0.074442 O\n0.906410 0.604465 0.413489 O\n0.703453 0.107558 0.591452 O\n0.679453 0.070572 0.091160 O\n0.877693 0.295994 0.759012 O\n0.911679 0.301473 0.263567 O\n0.914870 0.107266 0.410628 O\n0.895688 0.104776 0.941651 O\n",
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{
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"formula_full": "Li8 Mn12 O4 F24",
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{
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{
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"id": "mp-1247605",
"created_at": "2022-09-04T14:45:06.826401Z",
"structure_string": "Ca32 Ti12 Mn20 O96\n1.0\n10.865151 0.000000 -0.001553\n0.000000 15.229453 0.000000\n-0.001535 0.000000 10.708203\nCa Ti Mn O\n32 12 20 96\ndirect\n0.019421 0.125000 0.496228 Ca\n0.019435 0.125000 0.995943 Ca\n0.022571 0.625000 0.497430 Ca\n0.019420 0.625000 0.994784 Ca\n0.524285 0.125000 0.495572 Ca\n0.524311 0.125000 0.995243 Ca\n0.523554 0.625000 0.495704 Ca\n0.523986 0.625000 0.995146 Ca\n0.480454 0.374706 0.004256 Ca\n0.479380 0.376113 0.505613 Ca\n0.480454 0.875294 0.004256 Ca\n0.479380 0.873887 0.505613 Ca\n0.976026 0.375777 0.002798 Ca\n0.976251 0.375817 0.505128 Ca\n0.976026 0.874223 0.002798 Ca\n0.976251 0.874183 0.505128 Ca\n0.230340 0.375304 0.246906 Ca\n0.229217 0.376531 0.744642 Ca\n0.230340 0.874696 0.246906 Ca\n0.229217 0.873469 0.744643 Ca\n0.725912 0.374830 0.245844 Ca\n0.726417 0.375170 0.744987 Ca\n0.725912 0.875170 0.245844 Ca\n0.726417 0.874830 0.744988 Ca\n0.274215 0.125000 0.253982 Ca\n0.274395 0.125000 0.753788 Ca\n0.274161 0.625000 0.255544 Ca\n0.272884 0.625000 0.751847 Ca\n0.769257 0.125000 0.255179 Ca\n0.769210 0.125000 0.754772 Ca\n0.769063 0.625000 0.254604 Ca\n0.772952 0.625000 0.755124 Ca\n0.998665 0.999905 0.250073 Ti\n0.998436 0.999246 0.749773 Ti\n0.998884 0.499766 0.250407 Ti\n0.251226 0.999832 0.000057 Ti\n0.251063 0.999308 0.500768 Ti\n0.250744 0.499978 0.999217 Ti\n0.251226 0.250168 0.000057 Ti\n0.251063 0.250692 0.500768 Ti\n0.250744 0.750022 0.999217 Ti\n0.998665 0.250095 0.250073 Ti\n0.998436 0.250754 0.749773 Ti\n0.998884 0.750234 0.250407 Ti\n0.000790 0.501361 0.749645 Mn\n0.501517 0.000255 0.251713 Mn\n0.501688 0.000074 0.751608 Mn\n0.500366 0.499519 0.251483 Mn\n0.501552 0.500723 0.750009 Mn\n0.251805 0.501287 0.498889 Mn\n0.748353 0.999842 0.001730 Mn\n0.748312 0.999650 0.501614 Mn\n0.748522 0.499313 0.000202 Mn\n0.750097 0.500546 0.501880 Mn\n0.251805 0.748713 0.498889 Mn\n0.748353 0.250158 0.001730 Mn\n0.748312 0.250350 0.501614 Mn\n0.748522 0.750687 0.000202 Mn\n0.750097 0.749454 0.501880 Mn\n0.000790 0.748639 0.749645 Mn\n0.501517 0.249745 0.251713 Mn\n0.501688 0.249926 0.751608 Mn\n0.500366 0.750481 0.251483 Mn\n0.501552 0.749277 0.750009 Mn\n0.105064 0.270283 0.103893 O\n0.104981 0.269615 0.603688 O\n0.105612 0.770235 0.104917 O\n0.104235 0.770246 0.602553 O\n0.602890 0.270430 0.102455 O\n0.602732 0.270504 0.602349 O\n0.602891 0.770297 0.102634 O\n0.603890 0.770300 0.602940 O\n0.397207 0.230867 0.393977 O\n0.397621 0.230224 0.893945 O\n0.397075 0.728881 0.397264 O\n0.396661 0.730250 0.893136 O\n0.892715 0.230788 0.397511 O\n0.893039 0.231292 0.897539 O\n0.892525 0.730504 0.397341 O\n0.896298 0.729672 0.897472 O\n0.145210 0.230234 0.354053 O\n0.144225 0.230350 0.853703 O\n0.146719 0.730028 0.355563 O\n0.143532 0.729733 0.852666 O\n0.647035 0.229624 0.352405 O\n0.647132 0.229580 0.852582 O\n0.646285 0.729668 0.352804 O\n0.646730 0.729455 0.852669 O\n0.357233 0.269163 0.147641 O\n0.356963 0.268824 0.647664 O\n0.356722 0.769489 0.147265 O\n0.354266 0.770151 0.646899 O\n0.852301 0.269775 0.143862 O\n0.852427 0.269441 0.643880 O\n0.852887 0.769710 0.143960 O\n0.853856 0.770784 0.647342 O\n0.356722 0.480510 0.147265 O\n0.354266 0.479848 0.646899 O\n0.357233 0.980836 0.147641 O\n0.356963 0.981175 0.647664 O\n0.852888 0.480289 0.143960 O\n0.853857 0.479215 0.647341 O\n0.852301 0.980224 0.143862 O\n0.852427 0.980558 0.643880 O\n0.145210 0.019765 0.354053 O\n0.144225 0.019649 0.853703 O\n0.146719 0.519971 0.355563 O\n0.143532 0.520266 0.852666 O\n0.647034 0.020375 0.352405 O\n0.647131 0.020419 0.852582 O\n0.646284 0.520331 0.352804 O\n0.646729 0.520544 0.852669 O\n0.397207 0.019132 0.393977 O\n0.397621 0.019775 0.893945 O\n0.397075 0.521118 0.397264 O\n0.396661 0.519749 0.893136 O\n0.892714 0.019211 0.397512 O\n0.893038 0.018707 0.897539 O\n0.892525 0.519495 0.397341 O\n0.896298 0.520327 0.897472 O\n0.105612 0.479764 0.104918 O\n0.104235 0.479753 0.602553 O\n0.105064 0.979716 0.103893 O\n0.104981 0.980384 0.603688 O\n0.602891 0.479702 0.102633 O\n0.603890 0.479699 0.602939 O\n0.602890 0.979569 0.102456 O\n0.602732 0.979495 0.602349 O\n0.008691 0.375038 0.287335 O\n0.008999 0.377386 0.786302 O\n0.008692 0.874962 0.287335 O\n0.009000 0.872614 0.786302 O\n0.510647 0.374942 0.290675 O\n0.510284 0.375258 0.790214 O\n0.510647 0.875058 0.290675 O\n0.510284 0.874742 0.790214 O\n0.490097 0.125000 0.210402 O\n0.490288 0.125000 0.710324 O\n0.489751 0.625000 0.210802 O\n0.490207 0.625000 0.709859 O\n0.990856 0.125000 0.212504 O\n0.990587 0.125000 0.712765 O\n0.992209 0.625000 0.213258 O\n0.988796 0.625000 0.709564 O\n0.240796 0.125000 0.037040 O\n0.241097 0.125000 0.536934 O\n0.240898 0.625000 0.036727 O\n0.240270 0.625000 0.539761 O\n0.739412 0.125000 0.040831 O\n0.739198 0.125000 0.540726 O\n0.740341 0.625000 0.039697 O\n0.738918 0.625000 0.540538 O\n0.258942 0.377457 0.462997 O\n0.259353 0.374995 0.962585 O\n0.258943 0.872543 0.462998 O\n0.259354 0.875005 0.962586 O\n0.760137 0.375231 0.460649 O\n0.759538 0.374993 0.960122 O\n0.760137 0.874769 0.460649 O\n0.759538 0.875007 0.960123 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.209338306283954,
"density_atomic": 0.09029907978084213,
"volume": 1771.8895960880614,
"volume_molar": 6.669105349263657,
"formula_full": "Ca32 Ti12 Mn20 O96",
"formula_reduced": "Ca8Ti3Mn5O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1279.7097789099998,
"energy_per_atom": -7.998186118187499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1180.39777891,
"band_gap": 0.5830000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.999949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.608000Z",
"spacegroup": 6
},
{
"id": "mp-762595",
"created_at": "2022-09-04T14:46:29.702521Z",
"structure_string": "Li8 Fe12 Co4 O32\n1.0\n8.251316 0.004320 0.001276\n0.004331 8.346872 -0.000693\n0.001299 -0.000824 8.275530\nLi Fe Co O\n8 12 4 32\ndirect\n0.122141 0.877983 0.376774 Li\n0.250777 0.752149 0.748045 Li\n0.248966 0.248602 0.247120 Li\n0.377440 0.122276 0.878459 Li\n0.622913 0.622808 0.622700 Li\n0.752073 0.748877 0.252319 Li\n0.748564 0.251244 0.751338 Li\n0.877082 0.376639 0.122783 Li\n0.122306 0.622055 0.121886 Fe\n0.121534 0.378315 0.878666 Fe\n0.123968 0.120933 0.623931 Fe\n0.377275 0.877515 0.122624 Fe\n0.375922 0.624474 0.378612 Fe\n0.379224 0.376065 0.624704 Fe\n0.624048 0.877655 0.877319 Fe\n0.623539 0.122783 0.123560 Fe\n0.623540 0.375479 0.375459 Fe\n0.877105 0.623732 0.876656 Fe\n0.875910 0.877292 0.623326 Fe\n0.876291 0.122955 0.376689 Fe\n0.998500 0.499696 0.498439 Co\n0.500770 0.499208 0.000620 Co\n0.499869 0.999955 0.500724 Co\n0.000519 0.000260 0.001200 Co\n0.101753 0.126436 0.388268 O\n0.104900 0.891708 0.627595 O\n0.113944 0.610988 0.887327 O\n0.127136 0.395781 0.104964 O\n0.121299 0.147382 0.863776 O\n0.133960 0.364220 0.639707 O\n0.135617 0.622718 0.354210 O\n0.144401 0.858166 0.122146 O\n0.360392 0.139496 0.623928 O\n0.357231 0.377018 0.862687 O\n0.361432 0.638268 0.136493 O\n0.378922 0.860236 0.356875 O\n0.372008 0.611249 0.604417 O\n0.388653 0.382641 0.380972 O\n0.395147 0.102900 0.127538 O\n0.395628 0.873438 0.894931 O\n0.610309 0.373953 0.604502 O\n0.610896 0.600317 0.372415 O\n0.614301 0.889009 0.112353 O\n0.627956 0.103542 0.895443 O\n0.622200 0.354170 0.141064 O\n0.638308 0.138325 0.362723 O\n0.641345 0.877327 0.644346 O\n0.643805 0.642627 0.878760 O\n0.856726 0.358745 0.376164 O\n0.858753 0.123698 0.142879 O\n0.862963 0.860452 0.863258 O\n0.878089 0.645791 0.641956 O\n0.871710 0.895936 0.395798 O\n0.880163 0.111461 0.610457 O\n0.894012 0.397210 0.872822 O\n0.895768 0.625916 0.105350 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.292612393028304,
"density_atomic": 0.0982528979221214,
"volume": 569.957743581136,
"volume_molar": 6.129224569817121,
"formula_full": "Li8 Fe12 Co4 O32",
"formula_reduced": "Li2Fe3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -390.32342952,
"energy_per_atom": -6.970061241428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.71542952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9998211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.497000Z",
"spacegroup": 4
}
]
}