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{
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{
"id": "mp-772930",
"created_at": "2022-09-04T14:48:06.992799Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.662556 0.000000 0.000000\n0.091987 8.855228 0.000000\n0.082161 0.294250 10.310274\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.756727 0.918274 0.119028 Na\n0.754377 0.918395 0.619963 Na\n0.000451 0.739512 0.374476 Na\n0.499956 0.739946 0.375360 Na\n0.499198 0.740452 0.873550 Na\n0.496692 0.258625 0.124459 Na\n0.497125 0.261665 0.622321 Na\n0.003880 0.260603 0.626070 Na\n0.983981 0.724429 0.881515 Li\n0.014585 0.271170 0.123488 Li\n0.241361 0.093074 0.373507 Li\n0.236012 0.089102 0.875109 Li\n0.249620 0.649232 0.107081 Fe\n0.247427 0.648089 0.609845 Fe\n0.752491 0.351646 0.387942 Fe\n0.752401 0.348876 0.891178 Fe\n0.755930 0.583027 0.145881 P\n0.753535 0.588318 0.649149 P\n0.247241 0.404634 0.349463 P\n0.244992 0.410998 0.854183 P\n0.240896 0.954043 0.135221 C\n0.247458 0.946713 0.640214 C\n0.753629 0.060259 0.361900 C\n0.759606 0.052632 0.866307 C\n0.746720 0.915229 0.353770 O\n0.773647 0.906889 0.860411 O\n0.250818 0.911207 0.015449 O\n0.248461 0.907311 0.518669 O\n0.247063 0.851607 0.229247 O\n0.240097 0.843150 0.732286 O\n0.935197 0.684483 0.100494 O\n0.561944 0.670848 0.103637 O\n0.936075 0.684137 0.601933 O\n0.562251 0.683447 0.612791 O\n0.753873 0.565657 0.297172 O\n0.252426 0.559421 0.415640 O\n0.764000 0.567798 0.800280 O\n0.228427 0.568754 0.915293 O\n0.770559 0.424568 0.087082 O\n0.232360 0.429840 0.199133 O\n0.750187 0.432635 0.585549 O\n0.242442 0.433734 0.703780 O\n0.437304 0.307025 0.382022 O\n0.069019 0.304846 0.397886 O\n0.439246 0.322748 0.893977 O\n0.070322 0.303992 0.899165 O\n0.762608 0.146815 0.258404 O\n0.754945 0.137193 0.760689 O\n0.751624 0.122581 0.475395 O\n0.749536 0.118519 0.977257 O\n0.225499 0.094959 0.164102 O\n0.253776 0.086892 0.671279 O\n",
"nsites": 52,
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"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
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"density": 2.8799424885942027,
"density_atomic": 0.08548551188699255,
"volume": 608.2902102609074,
"volume_molar": 7.044633209848425,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.31968541,
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"updated_at": "2021-11-28T01:38:26.679000Z",
"spacegroup": 1
},
{
"id": "mp-1233066",
"created_at": "2022-09-04T14:48:07.192380Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.871939 -0.190103 0.292800\n-0.215810 5.789249 0.049429\n0.416325 0.066173 9.093238\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.152019 0.443228 0.552451 Ca\n0.555892 0.434793 0.799825 La\n0.085655 0.038654 0.246178 La\n0.777956 0.565595 0.423616 Co\n0.524200 0.988516 0.008203 Co\n0.023045 0.499623 0.009069 Sb\n0.523848 0.008425 0.501114 Sb\n0.483007 0.571777 0.215401 Pb\n0.982726 0.948034 0.772854 Pb\n0.720738 0.899678 0.327749 O\n0.130291 0.546605 0.792713 O\n0.348454 0.137004 0.677379 O\n0.954588 0.447216 0.231375 O\n0.257856 0.797627 0.439232 O\n0.752621 0.687999 0.975251 O\n0.783252 0.245898 0.551060 O\n0.293344 0.303896 0.024637 O\n0.369036 0.241597 0.381945 O\n0.809100 0.217603 0.960475 O\n0.638464 0.733499 0.610203 O\n0.214859 0.805235 0.040936 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
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"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.931263607937711,
"density_atomic": 0.0681794879078098,
"volume": 308.0105269842383,
"volume_molar": 8.832774995527911,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.33599001000002,
"energy_per_atom": -6.968380476666668,
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"energy_uncorrected": -134.81599001,
"band_gap": 0.9810999999999996,
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"is_magnetic": true,
"total_magnetization": 4.0006938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.831000Z",
"spacegroup": 1
},
{
"id": "mp-1173187",
"created_at": "2022-09-04T14:46:33.251358Z",
"structure_string": "Sr1 Ho31 Al2 Si14 N13 O59\n1.0\n9.382021 0.000000 0.000000\n-0.340489 9.961844 0.000000\n-1.473380 -2.711010 18.125655\nSr Ho Al Si N O\n1 31 2 14 13 59\ndirect\n0.150918 0.895742 0.029578 Sr\n0.274924 0.552587 0.740371 Ho\n0.976035 0.645170 0.849843 Ho\n0.363528 0.659623 0.936393 Ho\n0.188028 0.277379 0.503803 Ho\n0.532123 0.378093 0.547709 Ho\n0.091811 0.269598 0.702037 Ho\n0.453573 0.346814 0.827083 Ho\n0.048972 0.340439 0.899689 Ho\n0.315222 0.003371 0.246122 Ho\n0.021141 0.160167 0.346651 Ho\n0.427378 0.017560 0.460165 Ho\n0.809780 0.070244 0.590131 Ho\n0.417848 0.059801 0.645594 Ho\n0.805919 0.095733 0.791631 Ho\n0.570590 0.017153 0.111560 Ho\n0.475984 0.061086 0.926418 Ho\n0.914652 0.890987 0.177892 Ho\n0.599635 0.819811 0.301207 Ho\n0.101522 0.835167 0.347637 Ho\n0.603551 0.779995 0.565004 Ho\n0.950450 0.799418 0.668569 Ho\n0.555985 0.818354 0.756851 Ho\n0.044607 0.552608 0.067902 Ho\n0.431702 0.662407 0.121789 Ho\n0.847104 0.576751 0.250309 Ho\n0.443359 0.605705 0.414115 Ho\n0.915242 0.652112 0.489689 Ho\n0.679125 0.402449 0.048239 Ho\n0.167816 0.335536 0.200706 Ho\n0.527938 0.383878 0.245382 Ho\n0.863388 0.145197 0.003225 Ho\n0.876421 0.346962 0.547207 Al\n0.248351 0.623575 0.262938 Al\n0.216553 0.855467 0.828580 Si\n0.734710 0.713666 0.028108 Si\n0.286054 0.616654 0.587985 Si\n0.732591 0.369375 0.733870 Si\n0.268986 0.347789 0.356769 Si\n0.294645 0.186284 0.075504 Si\n0.665512 0.141358 0.316863 Si\n0.209858 0.067166 0.788790 Si\n0.770352 0.864802 0.897240 Si\n0.183589 0.810483 0.502105 Si\n0.745093 0.557598 0.669007 Si\n0.771728 0.421723 0.411057 Si\n0.330254 0.375698 0.983754 Si\n0.830705 0.204214 0.184858 Si\n0.815118 0.752121 0.951996 N\n0.619388 0.424552 0.666887 N\n0.925575 0.377475 0.455822 N\n0.668455 0.159747 0.224372 N\n0.692089 0.009086 0.903980 N\n0.371240 0.698946 0.671582 N\n0.395289 0.850624 0.853109 N\n0.714056 0.719849 0.668882 N\n0.136334 0.697495 0.558924 N\n0.400357 0.291251 0.144028 N\n0.326730 0.480891 0.307853 N\n0.807869 0.373980 0.163043 N\n0.204028 0.272522 0.014522 N\n0.377046 0.057923 0.033173 O\n0.138647 0.810744 0.900923 O\n0.117864 0.739405 0.762874 O\n0.818928 0.526703 0.754258 O\n0.242430 0.459389 0.597438 O\n0.053086 0.563396 0.948900 O\n0.438680 0.565535 0.827580 O\n0.082447 0.460600 0.788944 O\n0.423514 0.611336 0.534076 O\n0.868286 0.514374 0.605143 O\n0.374502 0.373662 0.436911 O\n0.320217 0.332007 0.724663 O\n0.007387 0.229581 0.576563 O\n0.389894 0.198991 0.547123 O\n0.686341 0.314827 0.808879 O\n0.320750 0.528663 0.028985 O\n0.839003 0.251403 0.700989 O\n0.277594 0.407230 0.900488 O\n0.312172 0.223590 0.287303 O\n0.658311 0.308788 0.355515 O\n0.198342 0.116333 0.134895 O\n0.200676 0.080698 0.417032 O\n0.522459 0.050608 0.336715 O\n0.084060 0.980573 0.267696 O\n0.713777 0.247986 0.538905 O\n0.083634 0.178591 0.800167 O\n0.584196 0.995103 0.562379 O\n0.217696 0.055091 0.698074 O\n0.488854 0.315424 0.965096 O\n0.934068 0.145508 0.898690 O\n0.721467 0.857409 0.086434 O\n0.591408 0.026378 0.731763 O\n0.486153 0.884537 0.192412 O\n0.358242 0.140616 0.835347 O\n0.058113 0.774975 0.117684 O\n0.368289 0.794053 0.043480 O\n0.805096 0.076930 0.353568 O\n0.288005 0.939940 0.538927 O\n0.822418 0.797142 0.263699 O\n0.317478 0.796846 0.291964 O\n0.903117 0.999881 0.689889 O\n0.431012 0.826676 0.650675 O\n0.834735 0.826801 0.557243 O\n0.819956 0.821987 0.814122 O\n0.816059 0.610987 0.080061 O\n0.069600 0.637503 0.286502 O\n0.580346 0.623762 0.008053 O\n0.240477 0.555103 0.168160 O\n0.563529 0.799207 0.421303 O\n0.025619 0.834698 0.457274 O\n0.585918 0.605291 0.249088 O\n0.263770 0.743127 0.428835 O\n0.666784 0.510566 0.470655 O\n0.959424 0.435121 0.163347 O\n0.498967 0.400618 0.126363 O\n0.885920 0.358428 0.002971 O\n0.818680 0.545103 0.364558 O\n0.974298 0.244363 0.248022 O\n0.658487 0.165601 0.044298 O\n",
"nsites": 120,
"nelements": 6,
"elements": [
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"Ho",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ho-N-O-Si-Sr",
"density": 6.639622598953709,
"density_atomic": 0.07083557104993282,
"volume": 1694.0641293822646,
"volume_molar": 8.501577203005708,
"formula_full": "Sr1 Ho31 Al2 Si14 N13 O59",
"formula_reduced": "SrHo31Al2Si14N13O59",
"formula_anonymous": "AB2C13D14E31F59",
"energy": -993.92292737,
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"energy_uncorrected": -948.69692737,
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"updated_at": "2021-11-28T01:37:33.038000Z",
"spacegroup": 1
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 H\n0.115449 0.673294 0.228395 H\n0.005818 0.172135 0.265894 H\n0.005818 0.327865 0.765894 H\n0.994182 0.827865 0.734106 H\n0.994182 0.672135 0.234106 H\n0.894300 0.281602 0.209448 H\n0.894300 0.218398 0.709448 H\n0.105700 0.718398 0.790552 H\n0.105700 0.781602 0.290552 H\n0.290933 0.146033 0.327778 H\n0.290933 0.353967 0.827778 H\n0.709067 0.853967 0.672222 H\n0.709067 0.646033 0.172222 H\n0.365670 0.149193 0.443179 H\n0.365670 0.350807 0.943179 H\n0.634330 0.850807 0.556821 H\n0.634330 0.649193 0.056821 H\n0.392345 0.259667 0.390371 H\n0.392345 0.240333 0.890371 H\n0.607655 0.740333 0.609629 H\n0.607655 0.759667 0.109629 H\n0.514882 0.993718 0.685319 H\n0.514882 0.506282 0.185319 H\n0.485118 0.006282 0.314681 H\n0.485118 0.493718 0.814681 H\n0.625016 0.103239 0.727969 H\n0.625016 0.396761 0.227969 H\n0.374984 0.896761 0.272031 H\n0.374984 0.603239 0.772031 H\n0.557063 0.050133 0.621009 H\n0.557063 0.449867 0.121009 H\n0.442937 0.949867 0.378991 H\n0.442937 0.550133 0.878991 H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 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{
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{
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"id": "mp-1181947",
"created_at": "2022-09-04T14:46:17.692203Z",
"structure_string": "Mg12 B8 H36 S4 O52 F4\n1.0\n9.010091 0.000000 0.000000\n0.000000 10.191390 0.000000\n0.000000 0.000000 13.241635\nMg B H S O F\n12 8 36 4 52 4\ndirect\n0.658264 0.940866 0.250000 Mg\n0.158264 0.559134 0.250000 Mg\n0.341736 0.059134 0.750000 Mg\n0.841736 0.440866 0.750000 Mg\n0.615057 0.122357 0.606393 Mg\n0.115057 0.377643 0.893607 Mg\n0.384943 0.877643 0.106393 Mg\n0.884943 0.622357 0.393607 Mg\n0.384943 0.877643 0.393607 Mg\n0.884943 0.622357 0.106393 Mg\n0.615057 0.122357 0.893607 Mg\n0.115057 0.377643 0.606393 Mg\n0.802610 0.362107 0.514797 B\n0.302610 0.137893 0.985203 B\n0.197390 0.637893 0.014797 B\n0.697390 0.862107 0.485203 B\n0.197390 0.637893 0.485203 B\n0.697390 0.862107 0.014797 B\n0.802610 0.362107 0.985203 B\n0.302610 0.137893 0.514797 B\n0.630405 0.703590 0.359637 H\n0.130405 0.796410 0.140363 H\n0.369595 0.296410 0.859637 H\n0.869595 0.203590 0.640363 H\n0.369595 0.296410 0.640363 H\n0.869595 0.203590 0.859637 H\n0.630405 0.703590 0.140363 H\n0.130405 0.796410 0.359637 H\n0.620072 0.293226 0.441901 H\n0.120072 0.206774 0.058099 H\n0.379928 0.706774 0.941901 H\n0.879928 0.793226 0.558099 H\n0.379928 0.706774 0.558099 H\n0.879928 0.793226 0.941901 H\n0.620072 0.293226 0.058099 H\n0.120072 0.206774 0.441901 H\n0.834655 0.382245 0.139943 H\n0.334655 0.117755 0.360057 H\n0.165345 0.617755 0.639943 H\n0.665345 0.882245 0.860057 H\n0.165345 0.617755 0.860057 H\n0.665345 0.882245 0.639943 H\n0.834655 0.382245 0.360057 H\n0.334655 0.117755 0.139943 H\n0.937293 0.989756 0.307208 H\n0.437293 0.510244 0.192792 H\n0.062707 0.010244 0.807208 H\n0.562707 0.489756 0.692792 H\n0.062707 0.010244 0.692792 H\n0.562707 0.489756 0.807208 H\n0.937293 0.989756 0.192792 H\n0.437293 0.510244 0.307208 H\n0.325257 0.382220 0.750000 H\n0.825257 0.117780 0.750000 H\n0.674743 0.617780 0.250000 H\n0.174743 0.882220 0.250000 H\n0.014746 0.261542 0.250000 S\n0.514746 0.238458 0.250000 S\n0.985254 0.738458 0.750000 S\n0.485254 0.761542 0.750000 S\n0.970969 0.821235 0.658019 O\n0.470969 0.678765 0.841981 O\n0.029031 0.178765 0.158019 O\n0.529031 0.321235 0.341981 O\n0.029031 0.178765 0.341981 O\n0.529031 0.321235 0.158019 O\n0.970969 0.821235 0.841981 O\n0.470969 0.678765 0.658019 O\n0.863373 0.325269 0.250000 O\n0.363373 0.174731 0.250000 O\n0.136627 0.674731 0.750000 O\n0.636627 0.825269 0.750000 O\n0.628311 0.132589 0.250000 O\n0.128311 0.367411 0.250000 O\n0.371689 0.867411 0.750000 O\n0.871689 0.632589 0.750000 O\n0.620989 0.878788 0.398262 O\n0.120989 0.621212 0.101738 O\n0.379011 0.121212 0.898262 O\n0.879011 0.378788 0.601738 O\n0.379011 0.121212 0.601738 O\n0.879011 0.378788 0.898262 O\n0.620989 0.878788 0.101738 O\n0.120989 0.621212 0.398262 O\n0.821900 0.120727 0.658195 O\n0.321900 0.379273 0.841805 O\n0.178100 0.879273 0.158195 O\n0.678100 0.620727 0.341805 O\n0.178100 0.879273 0.341805 O\n0.678100 0.620727 0.158195 O\n0.821900 0.120727 0.841805 O\n0.321900 0.379273 0.658195 O\n0.675252 0.281724 0.508778 O\n0.175252 0.218276 0.991222 O\n0.324748 0.718276 0.008778 O\n0.824748 0.781724 0.491222 O\n0.324748 0.718276 0.491222 O\n0.824748 0.781724 0.008778 O\n0.675252 0.281724 0.991222 O\n0.175252 0.218276 0.508778 O\n0.117063 0.049250 0.750000 O\n0.617063 0.450750 0.750000 O\n0.882937 0.950750 0.250000 O\n0.382937 0.549250 0.250000 O\n0.145144 0.574587 0.571613 O\n0.645144 0.925413 0.928387 O\n0.854856 0.425413 0.071613 O\n0.354856 0.074587 0.428387 O\n0.854856 0.425413 0.428387 O\n0.354856 0.074587 0.071613 O\n0.145144 0.574587 0.928387 O\n0.645144 0.925413 0.571613 O\n0.049422 0.372514 0.750000 F\n0.549422 0.127486 0.750000 F\n0.950578 0.627486 0.250000 F\n0.450578 0.872514 0.250000 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Mg",
"B",
"H",
"S",
"O",
"F"
],
"chemical_system": "B-F-H-Mg-O-S",
"density": 1.9811136969586471,
"density_atomic": 0.09540118694461952,
"volume": 1215.9177858797302,
"volume_molar": 6.31243798203041,
"formula_full": "Mg12 B8 H36 S4 O52 F4",
"formula_reduced": "Mg3B2H9SO13F",
"formula_anonymous": "ABC2D3E9F13",
"energy": -713.39144323,
"energy_per_atom": -6.14992623474138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -675.81944323,
"band_gap": 4.2701,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.300000Z",
"spacegroup": 62
}
]
}