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{
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{
"id": "mp-1114032",
"created_at": "2022-09-04T14:42:24.243364Z",
"structure_string": "K1 Rb2 Tm1 Cl6\n1.0\n0.000000 5.595560 5.595560\n5.595560 0.000000 5.595560\n5.595560 5.595560 0.000000\nK Rb Tm Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.767793 0.232207 0.232207 Cl\n0.232207 0.232207 0.767793 Cl\n0.232207 0.767793 0.767793 Cl\n0.232207 0.767793 0.232207 Cl\n0.767793 0.232207 0.767793 Cl\n0.767793 0.767793 0.232207 Cl\n",
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{
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"structure_string": "Cs8 In4 Cl20 O4\n1.0\n7.858277 0.000000 0.000000\n0.000000 11.072233 0.000000\n0.000000 0.000000 14.479639\nCs In Cl O\n8 4 20 4\ndirect\n0.671423 0.994074 0.861991 Cs\n0.828577 0.505926 0.361991 Cs\n0.328577 0.494074 0.138009 Cs\n0.171423 0.005926 0.638009 Cs\n0.328577 0.005926 0.138009 Cs\n0.171423 0.494074 0.638009 Cs\n0.671423 0.505926 0.861991 Cs\n0.828577 0.994074 0.361991 Cs\n0.721445 0.250000 0.611755 In\n0.778555 0.250000 0.111755 In\n0.278555 0.750000 0.388245 In\n0.221445 0.750000 0.888245 In\n0.419943 0.250000 0.711538 Cl\n0.080057 0.250000 0.211538 Cl\n0.580057 0.750000 0.288462 Cl\n0.919943 0.750000 0.788462 Cl\n0.895444 0.250000 0.753222 Cl\n0.604556 0.250000 0.253222 Cl\n0.104556 0.750000 0.246778 Cl\n0.395444 0.750000 0.746778 Cl\n0.954898 0.250000 0.495078 Cl\n0.545102 0.250000 0.995078 Cl\n0.045102 0.750000 0.504922 Cl\n0.454898 0.750000 0.004922 Cl\n0.681555 0.024417 0.601298 Cl\n0.818445 0.475583 0.101298 Cl\n0.318445 0.524417 0.398702 Cl\n0.181555 0.975583 0.898702 Cl\n0.318445 0.975583 0.398702 Cl\n0.181555 0.524417 0.898702 Cl\n0.681555 0.475583 0.601298 Cl\n0.818445 0.024417 0.101298 Cl\n0.469272 0.250000 0.546885 O\n0.030728 0.250000 0.046885 O\n0.530728 0.750000 0.453115 O\n0.969272 0.750000 0.953115 O\n",
"nsites": 36,
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"volume": 1259.8541882671077,
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"formula_full": "Cs8 In4 Cl20 O4",
"formula_reduced": "Cs2InCl5O",
"formula_anonymous": "ABC2D5",
"energy": -120.19960071,
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"spacegroup": 62
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{
"id": "mp-1223688",
"created_at": "2022-09-04T14:42:37.707292Z",
"structure_string": "La2 Fe10 Bi8 O30\n1.0\n-2.791159 -4.835376 -0.000546\n8.385146 -1.616767 9.166954\n-5.581229 6.447336 4.574882\nLa Fe Bi O\n2 10 8 30\ndirect\n0.370704 0.173119 0.567239 La\n0.168745 0.566039 0.768493 La\n0.515065 0.114141 0.913205 Fe\n0.309655 0.508014 0.108633 Fe\n0.103199 0.905267 0.304505 Fe\n0.904757 0.306987 0.507707 Fe\n0.712360 0.711253 0.710854 Fe\n0.606683 0.407751 0.808012 Fe\n0.404566 0.805908 0.008186 Fe\n0.205959 0.206993 0.208503 Fe\n0.012537 0.613181 0.409227 Fe\n0.814505 0.010417 0.610953 Fe\n0.085228 0.286900 0.890025 Bi\n0.876075 0.683577 0.080787 Bi\n0.682782 0.085627 0.282146 Bi\n0.485906 0.482966 0.480990 Bi\n0.291769 0.884104 0.689485 Bi\n0.990651 0.983570 0.989855 Bi\n0.788270 0.387178 0.188523 Bi\n0.583423 0.788360 0.382232 Bi\n0.372114 0.950274 0.939904 O\n0.780567 0.151897 0.540903 O\n0.578679 0.549792 0.740400 O\n0.172343 0.348048 0.142076 O\n0.970910 0.751654 0.336404 O\n0.194120 0.059730 0.717422 O\n0.582294 0.257772 0.327973 O\n0.385351 0.658289 0.520849 O\n0.993927 0.459063 0.924871 O\n0.792450 0.859241 0.122368 O\n0.680866 0.030044 0.778842 O\n0.073038 0.228863 0.377380 O\n0.877611 0.628655 0.576300 O\n0.475924 0.432936 0.980598 O\n0.277367 0.833936 0.180712 O\n0.497255 0.762058 0.822013 O\n0.894489 0.961541 0.415957 O\n0.708371 0.367352 0.622536 O\n0.293854 0.159044 0.028900 O\n0.089039 0.555403 0.217883 O\n0.817589 0.849711 0.633562 O\n0.216164 0.051069 0.245332 O\n0.017268 0.447766 0.443954 O\n0.616024 0.252071 0.844242 O\n0.423673 0.648870 0.047301 O\n0.423515 0.934157 0.476025 O\n0.838768 0.130791 0.082149 O\n0.625385 0.529406 0.276438 O\n0.219619 0.338680 0.678390 O\n0.029590 0.731536 0.879752 O\n",
"nsites": 50,
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"formula_full": "La2 Fe10 Bi8 O30",
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"spacegroup": 1
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{
"id": "mp-1215137",
"created_at": "2022-09-04T14:42:25.641511Z",
"structure_string": "C1 S30\n1.0\n18.506862 7.808994 0.000000\n-18.506862 7.808994 0.000000\n0.000000 0.649913 16.441843\nC S\n1 30\ndirect\n0.000000 0.000000 0.000000 C\n0.525785 0.474488 0.266038 S\n0.474215 0.525512 0.733962 S\n0.460762 0.262735 0.537299 S\n0.525512 0.474215 0.733962 S\n0.539238 0.737265 0.462701 S\n0.474488 0.525785 0.266038 S\n0.254666 0.526116 0.459893 S\n0.737265 0.539238 0.462701 S\n0.745334 0.473884 0.540107 S\n0.262735 0.460762 0.537299 S\n0.473884 0.745334 0.540107 S\n0.526116 0.254666 0.459893 S\n0.004979 0.316938 0.499692 S\n0.995021 0.683062 0.500308 S\n0.342690 0.535283 0.000091 S\n0.683062 0.995021 0.500308 S\n0.657310 0.464717 0.999909 S\n0.316938 0.004979 0.499692 S\n0.499753 0.000084 0.313480 S\n0.464717 0.657310 0.999909 S\n0.500247 0.999916 0.686520 S\n0.535283 0.342690 0.000091 S\n0.999916 0.500247 0.686520 S\n0.000084 0.499753 0.313480 S\n0.997768 0.997768 0.094491 S\n0.002232 0.002232 0.905509 S\n0.967822 0.153800 0.998514 S\n0.032178 0.846200 0.001486 S\n0.153800 0.967822 0.998514 S\n0.846200 0.032178 0.001486 S\n",
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"elements": [
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"volume": 4752.349456162637,
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"formula_full": "C1 S30",
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{
"id": "mp-1195615",
"created_at": "2022-09-04T14:42:25.650382Z",
"structure_string": "Na12 B24 Cl4 O40\n1.0\n7.489563 0.000000 0.000000\n0.000000 10.005898 0.000000\n0.000000 0.000000 12.894285\nNa B Cl O\n12 24 4 40\ndirect\n0.552700 0.709178 0.257103 Na\n0.947300 0.290822 0.757103 Na\n0.052700 0.790822 0.742897 Na\n0.447300 0.209178 0.242897 Na\n0.025202 0.758916 0.245748 Na\n0.474798 0.241084 0.745748 Na\n0.525202 0.741084 0.754252 Na\n0.974798 0.258916 0.254252 Na\n0.868993 0.503363 0.057622 Na\n0.631007 0.496637 0.557622 Na\n0.368993 0.996637 0.942378 Na\n0.131007 0.003363 0.442378 Na\n0.748857 0.998963 0.256206 B\n0.751143 0.001037 0.756206 B\n0.248857 0.501037 0.743794 B\n0.251143 0.498963 0.243794 B\n0.976828 0.233528 0.980923 B\n0.523172 0.766472 0.480923 B\n0.476828 0.266472 0.019077 B\n0.023172 0.733528 0.519077 B\n0.248396 0.631126 0.910376 B\n0.251604 0.368874 0.410376 B\n0.748396 0.868874 0.089624 B\n0.751604 0.131126 0.589624 B\n0.885992 0.001834 0.933874 B\n0.614008 0.998166 0.433874 B\n0.385992 0.498166 0.066126 B\n0.114008 0.501834 0.566126 B\n0.983404 0.769630 0.976004 B\n0.516596 0.230370 0.476004 B\n0.483404 0.730370 0.023996 B\n0.016596 0.269630 0.523996 B\n0.239753 0.370495 0.911517 B\n0.260247 0.629505 0.411517 B\n0.739753 0.129505 0.088483 B\n0.760247 0.870495 0.588483 B\n0.819104 0.516469 0.279644 Cl\n0.680896 0.483531 0.779644 Cl\n0.319104 0.983531 0.720356 Cl\n0.180896 0.016469 0.220356 Cl\n0.814878 0.000100 0.044798 O\n0.685122 0.999900 0.544798 O\n0.314878 0.499900 0.955202 O\n0.185122 0.500100 0.455202 O\n0.871365 0.761375 0.060973 O\n0.628635 0.238625 0.560974 O\n0.371365 0.738625 0.939026 O\n0.128635 0.261375 0.439026 O\n0.863913 0.238720 0.065478 O\n0.636087 0.761280 0.565478 O\n0.363913 0.261280 0.934522 O\n0.136087 0.738720 0.434522 O\n0.751838 0.878323 0.204193 O\n0.748162 0.121677 0.704193 O\n0.251838 0.621677 0.795807 O\n0.248162 0.378323 0.295807 O\n0.728307 0.117668 0.202580 O\n0.771693 0.882332 0.702580 O\n0.228307 0.382332 0.797420 O\n0.271693 0.617668 0.297420 O\n0.002816 0.884629 0.919137 O\n0.497184 0.115371 0.419137 O\n0.502816 0.615371 0.080863 O\n0.997184 0.384629 0.580863 O\n0.764898 0.001773 0.362030 O\n0.735102 0.998227 0.862030 O\n0.264898 0.498227 0.637970 O\n0.235102 0.501773 0.137970 O\n0.992705 0.123123 0.918691 O\n0.507295 0.876877 0.418691 O\n0.492705 0.376877 0.081309 O\n0.007295 0.623123 0.581309 O\n0.068898 0.653629 0.949546 O\n0.431102 0.346371 0.449546 O\n0.568898 0.846371 0.050454 O\n0.931102 0.153629 0.550454 O\n0.063822 0.350215 0.957478 O\n0.436178 0.649785 0.457478 O\n0.563822 0.149785 0.042522 O\n0.936178 0.850215 0.542522 O\n",
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"formula_full": "Na12 B24 Cl4 O40",
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{
"id": "mp-773184",
"created_at": "2022-09-04T14:42:22.943462Z",
"structure_string": "Li4 Mn2 Sn2 O8\n1.0\n3.016693 -3.197976 -4.404655\n0.253334 6.274679 -0.006624\n3.008424 -3.205760 4.404657\nLi Mn Sn O\n4 2 2 8\ndirect\n0.499999 0.999999 0.999998 Li\n0.500000 0.500000 0.499999 Li\n0.999999 0.499999 0.499998 Li\n0.499999 0.999999 0.499998 Li\n0.000005 0.000006 0.500010 Mn\n0.999993 0.499998 0.000016 Mn\n0.500002 0.499997 0.999996 Sn\n0.000004 0.000002 0.000000 Sn\n0.230775 0.992726 0.232200 O\n0.739477 0.507273 0.238047 O\n0.260524 0.492728 0.761952 O\n0.769223 0.007273 0.767794 O\n0.742343 0.979458 0.230827 O\n0.751370 0.520541 0.762884 O\n0.248631 0.479460 0.237113 O\n0.257654 0.020540 0.769167 O\n",
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"formula_full": "Li4 Mn2 Sn2 O8",
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"spacegroup": 74
},
{
"id": "mp-1031997",
"created_at": "2022-09-04T14:42:38.109201Z",
"structure_string": "Y1 Mg6 Bi1 O8\n1.0\n8.987489 0.000000 0.000000\n0.000000 4.710111 0.000000\n0.000000 0.000000 4.710111\nY Mg Bi O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Y\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.273815 0.000000 0.500000 Mg\n0.726185 -0.000000 0.500000 Mg\n0.273815 0.500000 0.000000 Mg\n0.726185 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 Bi\n0.261014 0.000000 -0.000000 O\n0.738986 -0.000000 0.000000 O\n0.280223 0.500000 0.500000 O\n0.719777 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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},
{
"id": "mp-1192824",
"created_at": "2022-09-04T14:42:26.393947Z",
"structure_string": "K2 Nb4 Cl22\n1.0\n7.050938 0.000000 0.000000\n0.314597 7.103365 0.000000\n3.369767 3.155837 17.049617\nK Nb Cl\n2 4 22\ndirect\n0.746966 0.747421 0.503414 K\n0.253034 0.252579 0.496586 K\n0.325059 0.822445 0.337827 Nb\n0.674941 0.177555 0.662173 Nb\n0.827431 0.326036 0.088747 Nb\n0.172569 0.673964 0.911253 Nb\n0.253725 0.772728 0.486268 Cl\n0.746275 0.227272 0.513732 Cl\n0.575258 0.027031 0.346090 Cl\n0.424742 0.972969 0.653910 Cl\n0.542222 0.556147 0.352271 Cl\n0.457778 0.443853 0.647729 Cl\n0.385969 0.860314 0.203018 Cl\n0.614031 0.139686 0.796982 Cl\n0.065147 0.606097 0.353413 Cl\n0.934853 0.393903 0.646587 Cl\n0.104010 0.083090 0.339937 Cl\n0.895990 0.916910 0.660063 Cl\n0.897427 0.024741 0.149990 Cl\n0.102573 0.975259 0.850010 Cl\n0.520198 0.376167 0.152770 Cl\n0.479802 0.623833 0.847230 Cl\n0.719243 0.215164 0.988277 Cl\n0.280757 0.784836 0.011723 Cl\n0.970138 0.476591 0.170100 Cl\n0.029862 0.523409 0.829900 Cl\n0.169338 0.338417 0.999416 Cl\n0.830662 0.661583 0.000584 Cl\n",
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