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{
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{
"id": "mp-772237",
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.531174 0.000000 0.000000\n0.000000 8.547314 0.000000\n0.000000 0.718795 10.050244\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001291 0.255496 0.627444 Na\n0.501291 0.744504 0.372556 Na\n0.262661 0.090490 0.877374 Li\n0.241643 0.088032 0.373424 Li\n0.477437 0.276172 0.620530 Li\n0.019654 0.273339 0.124553 Li\n0.478446 0.273250 0.124223 Li\n0.519654 0.726661 0.875447 Li\n0.978446 0.726750 0.875777 Li\n0.977437 0.723828 0.379470 Li\n0.741643 0.911968 0.626576 Li\n0.762661 0.909510 0.122626 Li\n0.751652 0.336622 0.896389 Fe\n0.743245 0.342806 0.390786 Fe\n0.243245 0.657194 0.609214 Fe\n0.251652 0.663378 0.103611 Fe\n0.256975 0.410859 0.858188 P\n0.243078 0.408888 0.354110 P\n0.743078 0.591112 0.645890 P\n0.756975 0.589141 0.141812 P\n0.747628 0.033934 0.858856 C\n0.758213 0.041141 0.353124 C\n0.258213 0.958859 0.646876 C\n0.247628 0.966066 0.141144 C\n0.282477 0.101321 0.678645 O\n0.245063 0.111962 0.168885 O\n0.754125 0.075114 0.979796 O\n0.755326 0.076396 0.476868 O\n0.743610 0.143005 0.760971 O\n0.735647 0.152737 0.258647 O\n0.065786 0.309944 0.902280 O\n0.438895 0.308844 0.916378 O\n0.057138 0.301210 0.394234 O\n0.430213 0.311590 0.410498 O\n0.270778 0.427532 0.703208 O\n0.728516 0.429125 0.588447 O\n0.256245 0.430172 0.198852 O\n0.754261 0.423286 0.090778 O\n0.254261 0.576714 0.909222 O\n0.756245 0.569828 0.801148 O\n0.228516 0.570875 0.411553 O\n0.770778 0.572468 0.296792 O\n0.557138 0.698790 0.605766 O\n0.930213 0.688410 0.589502 O\n0.565786 0.690056 0.097720 O\n0.938895 0.691156 0.083622 O\n0.235647 0.847263 0.741353 O\n0.243610 0.856995 0.239029 O\n0.255326 0.923604 0.523132 O\n0.254125 0.924886 0.020204 O\n0.745063 0.888038 0.831115 O\n0.782477 0.898679 0.321355 O\n",
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
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},
{
"id": "mp-707219",
"created_at": "2022-09-04T14:44:24.590796Z",
"structure_string": "K4 Zr4 Zn2 H24 O12 F24\n1.0\n10.118173 0.000000 0.000000\n0.000000 6.727874 0.000000\n0.000000 5.373058 11.979234\nK Zr Zn H O F\n4 4 2 24 12 24\ndirect\n0.283806 0.605250 0.916144 K\n0.783806 0.394750 0.583856 K\n0.716194 0.394750 0.083856 K\n0.216194 0.605250 0.416144 K\n0.015224 0.813477 0.648690 Zr\n0.515224 0.186523 0.851310 Zr\n0.984776 0.186523 0.351310 Zr\n0.484776 0.813477 0.148690 Zr\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.431445 0.588805 0.610198 H\n0.931445 0.411195 0.889802 H\n0.568555 0.411195 0.389802 H\n0.068555 0.588805 0.110198 H\n0.314198 0.739011 0.617619 H\n0.814198 0.260989 0.882381 H\n0.685802 0.260989 0.382381 H\n0.185802 0.739011 0.117619 H\n0.068447 0.133327 0.778073 H\n0.568447 0.866673 0.721927 H\n0.931553 0.866673 0.221927 H\n0.431553 0.133327 0.278073 H\n0.192273 0.198912 0.833601 H\n0.692273 0.801088 0.666399 H\n0.807727 0.801088 0.166399 H\n0.307727 0.198912 0.333601 H\n0.303969 0.079678 0.609982 H\n0.803969 0.920322 0.890018 H\n0.696031 0.920322 0.390018 H\n0.196031 0.079678 0.109982 H\n0.426375 0.226412 0.612758 H\n0.926375 0.773588 0.887242 H\n0.573625 0.773588 0.387242 H\n0.073625 0.226412 0.112758 H\n0.379657 0.720866 0.565575 O\n0.879657 0.279134 0.934425 O\n0.620343 0.279134 0.434425 O\n0.120343 0.720866 0.065575 O\n0.113015 0.103797 0.849203 O\n0.613015 0.896203 0.650797 O\n0.886985 0.896203 0.150797 O\n0.386985 0.103797 0.349203 O\n0.373297 0.178831 0.563362 O\n0.873297 0.821169 0.936638 O\n0.626703 0.821169 0.436638 O\n0.126703 0.178831 0.063362 O\n0.466329 0.922306 0.819116 F\n0.966329 0.077694 0.680884 F\n0.533671 0.077694 0.180884 F\n0.033671 0.922306 0.319116 F\n0.025616 0.639244 0.824987 F\n0.525616 0.360756 0.675013 F\n0.974384 0.360756 0.175013 F\n0.474384 0.639244 0.324987 F\n0.068975 0.574852 0.601717 F\n0.568975 0.425148 0.898283 F\n0.931025 0.425148 0.398283 F\n0.431025 0.574852 0.101717 F\n0.113288 0.043474 0.496205 F\n0.613288 0.956526 0.003795 F\n0.886712 0.956526 0.503795 F\n0.386712 0.043474 0.996205 F\n0.334715 0.341334 0.805902 F\n0.834715 0.658666 0.694098 F\n0.665285 0.658666 0.194098 F\n0.165285 0.341334 0.305902 F\n0.214306 0.840653 0.687536 F\n0.714306 0.159347 0.812464 F\n0.785694 0.159347 0.312464 F\n0.285694 0.840653 0.187536 F\n",
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"elements": [
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"formula_full": "K4 Zr4 Zn2 H24 O12 F24",
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"spacegroup": 14
},
{
"id": "mp-734836",
"created_at": "2022-09-04T14:45:15.330037Z",
"structure_string": "Zn2 H24 C12 S4 N20 O4\n1.0\n2.378412 9.735393 0.000000\n-2.378412 9.735393 0.000000\n0.000000 7.317061 17.249116\nZn H C S N O\n2 24 12 4 20 4\ndirect\n0.666647 0.333353 0.750000 Zn\n0.333353 0.666647 0.250000 Zn\n0.395109 0.843301 0.041242 H\n0.156699 0.604891 0.458758 H\n0.604891 0.156699 0.958758 H\n0.843301 0.395109 0.541242 H\n0.501779 0.584855 0.035251 H\n0.415145 0.498221 0.464749 H\n0.498221 0.415145 0.964749 H\n0.584855 0.501779 0.535251 H\n0.119138 0.241682 0.951570 H\n0.758318 0.880862 0.548430 H\n0.880862 0.758318 0.048430 H\n0.241682 0.119138 0.451570 H\n0.012127 0.295227 0.874890 H\n0.704773 0.987873 0.625110 H\n0.987873 0.704773 0.125110 H\n0.295227 0.012127 0.374890 H\n0.879075 0.475617 0.737234 H\n0.524383 0.120925 0.762766 H\n0.120925 0.524383 0.262766 H\n0.475617 0.879075 0.237234 H\n0.766770 0.701659 0.761000 H\n0.298341 0.233230 0.739000 H\n0.233230 0.298341 0.239000 H\n0.701659 0.766770 0.261000 H\n0.099301 0.981135 0.863560 C\n0.018865 0.900699 0.636440 C\n0.900699 0.018865 0.136440 C\n0.981135 0.099301 0.363560 C\n0.267758 0.919468 0.949155 C\n0.080532 0.732242 0.550845 C\n0.732242 0.080532 0.050845 C\n0.919468 0.267758 0.449155 C\n0.138136 0.599041 0.852688 C\n0.400959 0.861864 0.647312 C\n0.861864 0.400959 0.147312 C\n0.599041 0.138136 0.352688 C\n0.854384 0.753533 0.902046 S\n0.246467 0.145616 0.597954 S\n0.145616 0.246467 0.097954 S\n0.753533 0.854384 0.402046 S\n0.348415 0.482048 0.816670 N\n0.517952 0.651585 0.683330 N\n0.651585 0.517952 0.183330 N\n0.482048 0.348415 0.316670 N\n0.945775 0.119916 0.816323 N\n0.880084 0.054225 0.683677 N\n0.054225 0.880084 0.183677 N\n0.119916 0.945775 0.316323 N\n0.270121 0.818338 0.916064 N\n0.181662 0.729879 0.583936 N\n0.729879 0.181662 0.083936 N\n0.818338 0.270121 0.416064 N\n0.425077 0.754129 0.009282 N\n0.245871 0.574923 0.490718 N\n0.574923 0.245871 0.990718 N\n0.754129 0.425077 0.509282 N\n0.118444 0.172154 0.924020 N\n0.827846 0.881556 0.575980 N\n0.881556 0.827846 0.075980 N\n0.172154 0.118444 0.424020 N\n0.917952 0.493993 0.769948 O\n0.506007 0.082048 0.730052 O\n0.082048 0.506007 0.230052 O\n0.493993 0.917952 0.269948 O\n",
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{
"id": "mp-760258",
"created_at": "2022-09-04T14:45:15.726418Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.442401 0.000000 0.000000\n-2.657044 7.022899 0.000000\n-0.654856 -1.654658 14.371548\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.265835 0.868341 0.692713 Li\n0.065939 0.464319 0.641271 Li\n0.400444 0.797360 0.974639 Li\n0.599878 0.202692 0.025665 Li\n0.933331 0.536369 0.358570 Li\n0.733967 0.131140 0.307108 Li\n0.333774 0.334370 0.333601 V\n0.999631 0.999997 0.499455 V\n0.000207 0.999589 0.000202 V\n0.333700 0.333584 0.833838 Fe\n0.666527 0.666007 0.666232 Fe\n0.666584 0.666638 0.166759 Fe\n0.019418 0.380564 0.147927 P\n0.313368 0.953108 0.185729 P\n0.351812 0.714296 0.481337 P\n0.646616 0.286974 0.518557 P\n0.686859 0.046217 0.814490 P\n0.981931 0.619360 0.852240 P\n0.044840 0.986251 0.325688 H\n0.286211 0.345384 0.007556 H\n0.379438 0.320313 0.659727 H\n0.620822 0.679072 0.340873 H\n0.713517 0.654541 0.992332 H\n0.955554 0.013136 0.673162 H\n0.082836 0.827547 0.900739 O\n0.041573 0.838259 0.218691 O\n0.137270 0.792033 0.450081 O\n0.197162 0.540395 0.882931 O\n0.295453 0.957377 0.077822 O\n0.036371 0.374643 0.255764 O\n0.367987 0.709117 0.589018 O\n0.252122 0.506434 0.432296 O\n0.048702 0.093884 0.371900 O\n0.291408 0.495620 0.115094 O\n0.286166 0.238268 0.961683 O\n0.589543 0.837255 0.765858 O\n0.529755 0.874686 0.215024 O\n0.378584 0.428122 0.704682 O\n0.624243 0.828690 0.448890 O\n0.374381 0.172221 0.550586 O\n0.620082 0.572596 0.294727 O\n0.470212 0.124396 0.785270 O\n0.413744 0.161584 0.233883 O\n0.714262 0.761247 0.038553 O\n0.709275 0.504270 0.884868 O\n0.952200 0.904165 0.627919 O\n0.744082 0.495448 0.567764 O\n0.630770 0.292371 0.410668 O\n0.965238 0.624511 0.744619 O\n0.704438 0.042099 0.922476 O\n0.803775 0.459655 0.118500 O\n0.861457 0.209064 0.548451 O\n0.958609 0.162103 0.781851 O\n0.918092 0.172320 0.099725 O\n",
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"formula_full": "Li6 V3 Fe3 P6 H6 O30",
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{
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"structure_string": "Cd2 H24 C4 S4 N16 Cl4\n1.0\n8.891880 0.000000 0.000000\n0.000000 6.158545 0.000000\n-7.487082 0.000000 12.374870\nCd H C S N Cl\n2 24 4 4 16 4\ndirect\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.415722 0.402054 0.072664 H\n0.415722 0.097946 0.572664 H\n0.584278 0.597946 0.927336 H\n0.584278 0.902054 0.427336 H\n0.382256 0.197385 0.134592 H\n0.382256 0.302615 0.634592 H\n0.617744 0.802615 0.865408 H\n0.617744 0.697385 0.365408 H\n0.110466 0.387265 0.986498 H\n0.110466 0.112735 0.486498 H\n0.889534 0.612735 0.013502 H\n0.889534 0.887265 0.513502 H\n0.843928 0.017745 0.792905 H\n0.843928 0.482255 0.292905 H\n0.156072 0.982255 0.207095 H\n0.156072 0.517745 0.707095 H\n0.726305 0.291654 0.856566 H\n0.726305 0.208346 0.356566 H\n0.273695 0.708346 0.143434 H\n0.273695 0.791654 0.643434 H\n0.807788 0.417496 0.789331 H\n0.807788 0.082504 0.289331 H\n0.192212 0.582504 0.210669 H\n0.192212 0.917496 0.710669 H\n0.090521 0.097814 0.915092 C\n0.090521 0.402186 0.415092 C\n0.909479 0.902186 0.084908 C\n0.909479 0.597814 0.584908 C\n0.175464 0.858927 0.902874 S\n0.175464 0.641073 0.402874 S\n0.824536 0.141073 0.097126 S\n0.824536 0.358927 0.597126 S\n0.916160 0.130059 0.851992 N\n0.916160 0.369941 0.351992 N\n0.083840 0.869941 0.148008 N\n0.083840 0.630059 0.648008 N\n0.839380 0.326353 0.856589 N\n0.839380 0.173647 0.356589 N\n0.160620 0.673647 0.143411 N\n0.160620 0.826353 0.643411 N\n0.362280 0.247776 0.061160 N\n0.362280 0.252224 0.561160 N\n0.637720 0.752224 0.938840 N\n0.637720 0.747776 0.438840 N\n0.182178 0.258811 0.984872 N\n0.182178 0.241189 0.484872 N\n0.817822 0.741189 0.015128 N\n0.817822 0.758811 0.515128 N\n0.579017 0.704793 0.163914 Cl\n0.579017 0.795207 0.663914 Cl\n0.420983 0.295207 0.836086 Cl\n0.420983 0.204793 0.336086 Cl\n",
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"formula_full": "Cd2 H24 C4 S4 N16 Cl4",
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},
{
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.269000Z",
"spacegroup": 4
},
{
"id": "mp-1222936",
"created_at": "2022-09-04T14:45:20.168828Z",
"structure_string": "Li4 Al2 Ga2 Si4 H8 O20\n1.0\n0.000000 0.000000 -5.052861\n0.004339 -8.318503 0.000000\n-10.604594 0.005244 0.000000\nLi Al Ga Si H O\n4 2 2 4 8 20\ndirect\n0.243040 0.686539 0.186187 Li\n0.743040 0.313461 0.813813 Li\n0.740797 0.179328 0.311570 Li\n0.240797 0.820672 0.688430 Li\n0.247874 0.080808 0.156088 Al\n0.747874 0.919192 0.843912 Al\n0.745439 0.581751 0.344864 Ga\n0.245439 0.418249 0.655136 Ga\n0.748807 0.875107 0.142871 Si\n0.248807 0.124893 0.857129 Si\n0.247857 0.369926 0.353612 Si\n0.747857 0.630074 0.646388 Si\n0.655643 0.330237 0.037935 H\n0.155643 0.669763 0.962065 H\n0.154048 0.830237 0.464642 H\n0.654048 0.169763 0.535358 H\n0.884377 0.460464 0.018763 H\n0.384377 0.539536 0.981237 H\n0.384803 0.960824 0.481557 H\n0.884803 0.039176 0.518443 H\n0.220338 0.584760 0.017383 O\n0.720338 0.415240 0.982617 O\n0.720310 0.082837 0.481912 O\n0.220310 0.917163 0.518088 O\n0.867374 0.722453 0.223418 O\n0.367374 0.277547 0.776582 O\n0.364266 0.220052 0.269454 O\n0.864266 0.779948 0.730546 O\n0.391402 0.540667 0.311724 O\n0.891402 0.459333 0.688276 O\n0.909503 0.039184 0.186311 O\n0.409503 0.960816 0.813689 O\n0.817635 0.670619 0.499207 O\n0.317635 0.329381 0.500793 O\n0.304763 0.160000 0.005771 O\n0.804763 0.840000 0.994229 O\n0.929170 0.388245 0.324023 O\n0.429170 0.611755 0.675977 O\n0.432554 0.899251 0.175586 O\n0.932554 0.100749 0.824414 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Al",
"Ga",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ga-H-Li-O-Si",
"density": 2.464598636519522,
"density_atomic": 0.08973947580770497,
"volume": 445.73471863945997,
"volume_molar": 6.71069304316456,
"formula_full": "Li4 Al2 Ga2 Si4 H8 O20",
"formula_reduced": "Li2AlGaSi2(H2O5)2",
"formula_anonymous": "ABC2D2E4F10",
"energy": -267.75323101,
"energy_per_atom": -6.6938307752499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.01323101,
"band_gap": 4.349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.258000Z",
"spacegroup": 4
}
]
}