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{
"id": "mp-1197046",
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"structure_string": "Li6 Mg2 Zn10 B30 H120\n1.0\n8.061899 -13.249225 0.000000\n8.061899 13.249225 0.000000\n0.000000 0.000000 8.755708\nLi Mg Zn B H\n6 2 10 30 120\ndirect\n0.386946 0.993214 0.250000 Li\n0.006786 0.613054 0.750000 Li\n0.613054 0.006786 0.750000 Li\n0.993214 0.386946 0.250000 Li\n0.003018 0.003018 0.250000 Li\n0.996982 0.996982 0.750000 Li\n0.391324 0.391324 0.750000 Mg\n0.608676 0.608676 0.250000 Mg\n0.669062 0.336039 0.750000 Zn\n0.663961 0.330938 0.250000 Zn\n0.330938 0.663961 0.250000 Zn\n0.336039 0.669062 0.750000 Zn\n0.283465 0.283465 0.250000 Zn\n0.716535 0.716535 0.750000 Zn\n0.288988 0.997084 0.750000 Zn\n0.002916 0.711013 0.250000 Zn\n0.711013 0.002916 0.250000 Zn\n0.997084 0.288988 0.750000 Zn\n0.149122 0.149122 0.250000 B\n0.850878 0.850878 0.750000 B\n0.345212 0.345212 0.021191 B\n0.654788 0.654788 0.978809 B\n0.345212 0.345212 0.478809 B\n0.654788 0.654788 0.521191 B\n0.645962 0.185665 0.750000 B\n0.814335 0.354038 0.250000 B\n0.354038 0.814335 0.250000 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"nsites": 168,
"nelements": 5,
"elements": [
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"Mg",
"Zn",
"B",
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],
"chemical_system": "B-H-Li-Mg-Zn",
"density": 1.0561156383186732,
"density_atomic": 0.08981733981880353,
"volume": 1870.4628787595052,
"volume_molar": 6.704875441812236,
"formula_full": "Li6 Mg2 Zn10 B30 H120",
"formula_reduced": "Li3MgZn5(BH4)15",
"formula_anonymous": "AB3C5D15E60",
"energy": -678.88201168,
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"band_gap": 5.202999999999999,
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"updated_at": "2021-11-28T01:36:31.174000Z",
"spacegroup": 63
},
{
"id": "mp-1198832",
"created_at": "2022-09-04T14:43:09.487681Z",
"structure_string": "Ta26 Co80 Si62\n1.0\n8.575616 -14.853402 0.000000\n8.575616 14.853402 0.000000\n0.000000 0.000000 7.868913\nTa Co Si\n26 80 62\ndirect\n0.727413 0.727413 0.702686 Ta\n0.272587 0.000000 0.702686 Ta\n0.000000 0.272587 0.702686 Ta\n0.272587 0.272587 0.702686 Ta\n0.727413 0.000000 0.702686 Ta\n0.000000 0.727413 0.702686 Ta\n0.272587 0.272587 0.297314 Ta\n0.727413 0.000000 0.297314 Ta\n0.000000 0.727413 0.297314 Ta\n0.727413 0.727413 0.297314 Ta\n0.272587 0.000000 0.297314 Ta\n0.000000 0.272587 0.297314 Ta\n0.423307 0.576693 0.500000 Ta\n0.423307 0.846614 0.500000 Ta\n0.153386 0.576693 0.500000 Ta\n0.576693 0.423307 0.500000 Ta\n0.846614 0.423307 0.500000 Ta\n0.576693 0.153386 0.500000 Ta\n0.756170 0.243830 0.000000 Ta\n0.756170 0.512340 0.000000 Ta\n0.487660 0.243830 0.000000 Ta\n0.243830 0.756170 0.000000 Ta\n0.512340 0.756170 0.000000 Ta\n0.243830 0.487660 0.000000 Ta\n0.000000 0.000000 0.800161 Ta\n0.000000 0.000000 0.199839 Ta\n0.897500 0.342439 0.770486 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"elements": [
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"density": 9.244867641512485,
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"volume_molar": 7.185841292676492,
"formula_full": "Ta26 Co80 Si62",
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"energy": -1308.536822,
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"updated_at": "2021-11-28T01:36:02.042000Z",
"spacegroup": 191
},
{
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"created_at": "2022-09-04T14:39:41.628668Z",
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"updated_at": "2021-11-28T01:34:38.184000Z",
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{
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{
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"updated_at": "2021-11-28T01:34:46.495000Z",
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{
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{
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{
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"updated_at": "2021-11-28T01:35:47.578000Z",
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{
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},
{
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0.864069 H\n0.220116 0.241704 0.135931 H\n0.216821 0.075354 0.736042 H\n0.161855 0.849470 0.859073 H\n0.650530 0.140927 0.661855 H\n0.758296 0.635931 0.279884 H\n0.736042 0.216821 0.075354 H\n0.220116 0.258296 0.635931 H\n0.216821 0.424646 0.236042 H\n0.768981 0.077671 0.636014 H\n0.359073 0.161855 0.650530 H\n0.736042 0.283179 0.575354 H\n0.838145 0.150530 0.140927 H\n0.636014 0.768981 0.077671 H\n0.140927 0.838145 0.150530 H\n0.768981 0.422329 0.136014 H\n0.161855 0.650530 0.359073 H\n0.268981 0.077671 0.863986 H\n0.236042 0.283179 0.924646 H\n0.150530 0.359073 0.338145 H\n0.424646 0.236042 0.216821 H\n0.338145 0.349470 0.859073 H\n0.763958 0.783179 0.575354 H\n0.849470 0.640927 0.661855 H\n0.236042 0.216821 0.424646 H\n0.363986 0.231019 0.922329 H\n0.258296 0.864069 0.720116 H\n0.741704 0.364069 0.779884 H\n0.864069 0.779884 0.758296 H\n0.136014 0.731019 0.922329 H\n0.640927 0.838145 0.349470 H\n0.136014 0.768981 0.422329 H\n0.077671 0.863986 0.268981 H\n0.283179 0.575354 0.736042 H\n0.635931 0.279884 0.758296 H\n0.279884 0.758296 0.635931 H\n0.640927 0.661855 0.849470 H\n0.922329 0.363986 0.231019 H\n0.268981 0.422329 0.363986 H\n0.859073 0.161855 0.849470 H\n0.150530 0.140927 0.838145 H\n0.263958 0.716821 0.424646 H\n0.720116 0.241704 0.364069 H\n0.359073 0.338145 0.150530 H\n0.715422 0.284578 0.784578 C\n0.193700 0.774687 0.879310 C\n0.774687 0.620690 0.693700 C\n0.225313 0.120690 0.806300 C\n0.306300 0.225313 0.379310 C\n0.879310 0.306300 0.274687 C\n0.225313 0.379310 0.306300 C\n0.715422 0.215422 0.284578 C\n0.693700 0.774687 0.620690 C\n0.693700 0.725313 0.120690 C\n0.215422 0.284578 0.715422 C\n0.274687 0.620690 0.806300 C\n0.784578 0.715422 0.284578 C\n0.379310 0.193700 0.725313 C\n0.725313 0.379310 0.193700 C\n0.120690 0.806300 0.225313 C\n0.620690 0.693700 0.774687 C\n0.193700 0.725313 0.379310 C\n0.306300 0.274687 0.879310 C\n0.284578 0.715422 0.215422 C\n0.784578 0.784578 0.784578 C\n0.284578 0.784578 0.715422 C\n0.379310 0.306300 0.225313 C\n0.774687 0.879310 0.193700 C\n0.274687 0.879310 0.306300 C\n0.879310 0.193700 0.774687 C\n0.806300 0.274687 0.620690 C\n0.806300 0.225313 0.120690 C\n0.725313 0.120690 0.693700 C\n0.120690 0.693700 0.725313 C\n0.215422 0.215422 0.215422 C\n0.620690 0.806300 0.274687 C\n0.218088 0.718088 0.781912 N\n0.281912 0.281912 0.281912 N\n0.718088 0.781912 0.218088 N\n0.281912 0.218088 0.781912 N\n0.718088 0.718088 0.718088 N\n0.781912 0.281912 0.218088 N\n0.781912 0.218088 0.718088 N\n0.218088 0.781912 0.281912 N\n0.777629 0.992495 0.947022 Cl\n0.507505 0.052978 0.277629 Cl\n0.992495 0.947022 0.777629 Cl\n0.492495 0.947022 0.722371 Cl\n0.222371 0.492495 0.552978 Cl\n0.777629 0.507505 0.447022 Cl\n0.507505 0.447022 0.777629 Cl\n0.552978 0.277629 0.992495 Cl\n0.947022 0.722371 0.492495 Cl\n0.447022 0.722371 0.007505 Cl\n0.007505 0.447022 0.722371 Cl\n0.992495 0.552978 0.277629 Cl\n0.277629 0.507505 0.052978 Cl\n0.722371 0.007505 0.447022 Cl\n0.492495 0.552978 0.222371 Cl\n0.947022 0.777629 0.992495 Cl\n0.552978 0.222371 0.492495 Cl\n0.007505 0.052978 0.222371 Cl\n0.222371 0.007505 0.052978 Cl\n0.722371 0.492495 0.947022 Cl\n0.052978 0.222371 0.007505 Cl\n0.052978 0.277629 0.507505 Cl\n0.277629 0.992495 0.552978 Cl\n0.447022 0.777629 0.507505 Cl\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Ga",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N",
"density": 1.4966966772904107,
"density_atomic": 0.07564325426895599,
"volume": 2220.9515127768273,
"volume_molar": 7.961239661355353,
"formula_full": "Ga8 H96 C32 N8 Cl24",
"formula_reduced": "GaH12C4NCl3",
"formula_anonymous": "ABC3D4E12",
"energy": -834.1409074000001,
"energy_per_atom": -4.965124448809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -816.5169074,
"band_gap": 3.8418,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0159302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.017000Z",
"spacegroup": 205
},
{
"id": "mp-1203355",
"created_at": "2022-09-04T14:45:59.706548Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n9.060489 0.000000 0.000000\n0.000406 10.422565 0.000000\n-0.023520 -1.916510 19.883824\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.599147 0.251274 0.749907 K\n0.901708 0.999715 0.249841 K\n0.097247 0.497853 0.749982 K\n0.902141 0.499978 0.249840 K\n0.423889 0.250265 0.249435 Na\n0.123289 0.001378 0.748731 Na\n0.569877 0.748033 0.750890 Na\n0.424272 0.749458 0.250188 Na\n0.085001 0.122408 0.500804 Al\n0.259021 0.228249 0.637919 Al\n0.084199 0.376511 0.998837 Al\n0.258197 0.269176 0.861973 Al\n0.913291 0.374001 0.498241 Al\n0.737565 0.266475 0.361800 Al\n0.911361 0.125656 0.001501 Al\n0.737053 0.233190 0.137964 Al\n0.583393 0.371314 0.498827 Al\n0.582164 0.128372 0.000621 Al\n0.414154 0.123347 0.500943 Al\n0.413503 0.376131 0.998988 Al\n0.085195 0.622980 0.501074 Al\n0.259518 0.729147 0.638010 Al\n0.083796 0.877384 0.998607 Al\n0.256651 0.772552 0.861416 Al\n0.912483 0.873593 0.498579 Al\n0.737461 0.766369 0.361791 Al\n0.912244 0.626027 0.000988 Al\n0.737278 0.733306 0.137787 Al\n0.583174 0.870658 0.499118 Al\n0.582309 0.629089 0.000749 Al\n0.414242 0.623503 0.500473 Al\n0.412706 0.876456 0.998914 Al\n0.928963 0.225735 0.636847 Si\n0.927376 0.271462 0.863074 Si\n0.069826 0.269127 0.362360 Si\n0.069352 0.230483 0.137420 Si\n0.430494 0.488792 0.637794 Si\n0.756487 0.472434 0.636011 Si\n0.428273 0.010626 0.861113 Si\n0.753349 0.027484 0.863335 Si\n0.566904 0.006955 0.361750 Si\n0.243165 0.024748 0.362877 Si\n0.566744 0.492830 0.138251 Si\n0.242880 0.474769 0.136765 Si\n0.929469 0.728159 0.637510 Si\n0.927451 0.774220 0.861861 Si\n0.069737 0.769247 0.362545 Si\n0.069476 0.730433 0.136978 Si\n0.429622 0.986971 0.638535 Si\n0.755116 0.970018 0.636796 Si\n0.428014 0.512791 0.861929 Si\n0.754574 0.529686 0.863183 Si\n0.566863 0.506825 0.361158 Si\n0.243051 0.524864 0.362832 Si\n0.566328 0.992752 0.138128 Si\n0.242607 0.974882 0.136858 Si\n0.656736 0.178286 0.555454 H\n0.656565 0.321889 0.945613 H\n0.341452 0.315987 0.444486 H\n0.340756 0.183520 0.054902 H\n0.145369 0.434985 0.567198 H\n0.142074 0.064704 0.931910 H\n0.853663 0.060153 0.430393 H\n0.853698 0.439811 0.069239 H\n0.656836 0.677553 0.554860 H\n0.654685 0.821912 0.943902 H\n0.340993 0.816628 0.444939 H\n0.340370 0.683371 0.055157 H\n0.142438 0.936364 0.569102 H\n0.142794 0.563201 0.931064 H\n0.853919 0.560963 0.430990 H\n0.852641 0.938559 0.068900 H\n0.943544 0.229196 0.555008 O\n0.249449 0.185032 0.550923 O\n0.565537 0.224218 0.548833 O\n0.084004 0.197940 0.672688 O\n0.805891 0.119785 0.658663 O\n0.865520 0.368512 0.668984 O\n0.940643 0.270092 0.945077 O\n0.248765 0.312716 0.949004 O\n0.564911 0.275781 0.950900 O\n0.082932 0.295408 0.827818 O\n0.808083 0.380734 0.840666 O\n0.863437 0.129740 0.830235 O\n0.056349 0.267608 0.444395 O\n0.748256 0.310668 0.448608 O\n0.432764 0.270147 0.450995 O\n0.913131 0.293644 0.327695 O\n0.191490 0.375666 0.339216 O\n0.132671 0.126910 0.330039 O\n0.055307 0.231955 0.055417 O\n0.747015 0.188946 0.051158 O\n0.432230 0.229340 0.048811 O\n0.912813 0.206006 0.172072 O\n0.191188 0.124037 0.160671 O\n0.132532 0.372728 0.169680 O\n0.448972 0.481204 0.555137 O\n0.751366 0.444176 0.554758 O\n0.058582 0.474760 0.549377 O\n0.593646 0.452083 0.668896 O\n0.304312 0.390266 0.658903 O\n0.390171 0.130407 0.672308 O\n0.446582 0.019261 0.943862 O\n0.748873 0.055810 0.944668 O\n0.056056 0.025306 0.950475 O\n0.590635 0.049373 0.830404 O\n0.299801 0.106465 0.838520 O\n0.387575 0.369410 0.828163 O\n0.547377 0.013312 0.444362 O\n0.247110 0.052129 0.444250 O\n0.939163 0.021559 0.449992 O\n0.405645 0.047774 0.329741 O\n0.694846 0.104076 0.341180 O\n0.603666 0.362353 0.326633 O\n0.547134 0.486381 0.055681 O\n0.246713 0.447035 0.055400 O\n0.939241 0.478204 0.049690 O\n0.405439 0.452003 0.170116 O\n0.694470 0.395518 0.158964 O\n0.603213 0.137101 0.172859 O\n0.942887 0.729381 0.555351 O\n0.250111 0.685719 0.551017 O\n0.565464 0.723435 0.548516 O\n0.085094 0.701052 0.672259 O\n0.807837 0.621213 0.659990 O\n0.868430 0.870793 0.670125 O\n0.942889 0.770791 0.943860 O\n0.248142 0.815802 0.948385 O\n0.563732 0.776076 0.951050 O\n0.082243 0.804463 0.826528 O\n0.802049 0.877999 0.839884 O\n0.865642 0.631006 0.829904 O\n0.056274 0.767703 0.444593 O\n0.747975 0.810190 0.448623 O\n0.432349 0.770433 0.450817 O\n0.913091 0.793782 0.327830 O\n0.191518 0.875588 0.339244 O\n0.132499 0.627059 0.330092 O\n0.055687 0.732075 0.054899 O\n0.747650 0.689484 0.050956 O\n0.431423 0.729542 0.048665 O\n0.913068 0.705868 0.171724 O\n0.191383 0.624011 0.160176 O\n0.132288 0.872559 0.169527 O\n0.448612 0.979713 0.555902 O\n0.749704 0.941576 0.555479 O\n0.057190 0.975033 0.549402 O\n0.592275 0.947010 0.670117 O\n0.300825 0.891579 0.661104 O\n0.393034 0.632803 0.672680 O\n0.448060 0.519311 0.944460 O\n0.749430 0.557758 0.944429 O\n0.056998 0.524190 0.950061 O\n0.591101 0.550986 0.829968 O\n0.301304 0.610780 0.840718 O\n0.391842 0.866450 0.826335 O\n0.547576 0.513365 0.443717 O\n0.247343 0.552471 0.444206 O\n0.940054 0.521983 0.449811 O\n0.405325 0.547583 0.329343 O\n0.694323 0.604237 0.340406 O\n0.603555 0.862643 0.326977 O\n0.546278 0.986336 0.055528 O\n0.246155 0.947627 0.055478 O\n0.938396 0.977608 0.049861 O\n0.405206 0.951894 0.170086 O\n0.694309 0.895559 0.158694 O\n0.603573 0.637278 0.172838 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.760959898896188,
"density_atomic": 0.08947117104481028,
"volume": 1877.6998002614691,
"volume_molar": 6.730816965594316,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1262.37880228,
"energy_per_atom": -7.514159537380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.42680228,
"band_gap": 4.4606,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.884000Z",
"spacegroup": 1
}
]
}