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{
"id": "mp-505478",
"created_at": "2022-09-04T14:45:37.873954Z",
"structure_string": "Na2 Fe2 B2 P4 H6 O20\n1.0\n4.162152 5.261009 0.000000\n-4.162152 5.261009 0.000000\n0.000000 4.086704 8.331619\nNa Fe B P H O\n2 2 2 4 6 20\ndirect\n0.868347 0.131653 0.750000 Na\n0.131653 0.868347 0.250000 Na\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.472825 0.527175 0.750000 B\n0.527175 0.472825 0.250000 B\n0.845551 0.708192 0.676274 P\n0.291808 0.154449 0.823726 P\n0.154449 0.291808 0.323726 P\n0.708192 0.845551 0.176274 P\n0.339592 0.690118 0.922505 H\n0.309882 0.660408 0.577495 H\n0.660408 0.309882 0.077495 H\n0.690118 0.339592 0.422505 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.691926 0.530206 0.749122 O\n0.469794 0.308074 0.750878 O\n0.308074 0.469794 0.250878 O\n0.530206 0.691926 0.249122 O\n0.964189 0.362506 0.457837 O\n0.637494 0.035811 0.042163 O\n0.035811 0.637494 0.542163 O\n0.362506 0.964189 0.957837 O\n0.071480 0.274297 0.890564 O\n0.725703 0.928520 0.609436 O\n0.928520 0.725703 0.109436 O\n0.274297 0.071480 0.390564 O\n0.925232 0.724811 0.807221 O\n0.275189 0.074768 0.692779 O\n0.074768 0.275189 0.192779 O\n0.724811 0.925232 0.307221 O\n0.315124 0.567097 0.898532 O\n0.432903 0.684876 0.601468 O\n0.684876 0.432903 0.101468 O\n0.567097 0.315124 0.398532 O\n",
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"formula_full": "Na2 Fe2 B2 P4 H6 O20",
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"spacegroup": 15
},
{
"id": "mp-1195110",
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"structure_string": "Na2 Fe2 H44 C20 N4 O24\n1.0\n-8.404198 0.033126 0.038591\n0.025931 -9.411327 0.243626\n0.029257 0.854844 12.717646\nNa Fe H C N O\n2 2 44 20 4 24\ndirect\n0.768882 0.745512 0.752808 Na\n0.231118 0.254488 0.247192 Na\n0.265884 0.255805 0.747055 Fe\n0.734116 0.744195 0.252945 Fe\n0.916527 0.187207 0.985953 H\n0.083473 0.812793 0.014047 H\n0.755151 0.127353 0.912621 H\n0.244849 0.872647 0.087379 H\n0.792605 0.187174 0.389787 H\n0.207395 0.812826 0.610213 H\n0.598704 0.215282 0.434188 H\n0.401296 0.784718 0.565812 H\n0.805151 0.378329 0.889583 H\n0.194849 0.621671 0.110417 H\n0.621238 0.350668 0.956936 H\n0.378762 0.649332 0.043064 H\n0.792947 0.407951 0.029611 H\n0.207053 0.592049 0.970389 H\n0.244504 0.975850 0.918749 H\n0.755496 0.024150 0.081251 H\n0.409369 0.857339 0.931140 H\n0.590631 0.142661 0.068860 H\n0.238749 0.801287 0.857400 H\n0.761251 0.198713 0.142600 H\n0.328249 0.564471 0.482682 H\n0.671751 0.435529 0.517318 H\n0.286423 0.568275 0.620917 H\n0.713577 0.431725 0.379083 H\n0.128672 0.586977 0.528431 H\n0.871328 0.413023 0.471569 H\n0.690970 0.215933 0.612855 H\n0.309030 0.784067 0.387145 H\n0.731377 0.051225 0.543355 H\n0.268623 0.948775 0.456645 H\n0.887811 0.180450 0.565691 H\n0.112189 0.819550 0.434309 H\n0.314836 0.304622 0.985530 H\n0.685164 0.695378 0.014470 H\n0.964216 0.059975 0.754646 H\n0.035784 0.940025 0.245354 H\n0.055484 0.490220 0.807010 H\n0.944516 0.509780 0.192990 H\n0.565043 0.433403 0.730247 H\n0.434957 0.566597 0.269753 H\n0.480639 0.000300 0.710391 H\n0.519361 0.999700 0.289609 H\n0.186150 0.234641 0.519483 H\n0.813850 0.765359 0.480517 H\n0.193039 0.259378 0.978332 C\n0.806961 0.740622 0.021668 C\n0.056623 0.995596 0.713169 C\n0.943377 0.004404 0.286831 C\n0.002279 0.454497 0.730724 C\n0.997721 0.545503 0.269276 C\n0.484730 0.502991 0.778460 C\n0.515270 0.497009 0.221540 C\n0.537705 0.058594 0.777770 C\n0.462295 0.941406 0.222230 C\n0.318130 0.240389 0.517373 C\n0.681870 0.759611 0.482627 C\n0.750578 0.342772 0.962163 C\n0.249422 0.657228 0.037837 C\n0.279922 0.865021 0.925800 C\n0.720078 0.134979 0.074200 C\n0.253629 0.610940 0.545467 C\n0.746371 0.389060 0.454533 C\n0.760975 0.164716 0.549682 C\n0.239025 0.835284 0.450318 C\n0.793103 0.191730 0.977910 N\n0.206897 0.808270 0.022090 N\n0.720728 0.232414 0.449653 N\n0.279272 0.767586 0.550347 N\n0.345213 0.449811 0.797718 O\n0.654787 0.550189 0.202282 O\n0.141830 0.231779 0.884195 O\n0.858170 0.768221 0.115805 O\n0.387599 0.263622 0.606332 O\n0.612401 0.736378 0.393668 O\n0.070345 0.344817 0.684873 O\n0.929655 0.655183 0.315127 O\n0.191809 0.056403 0.697217 O\n0.808191 0.943597 0.302783 O\n0.465393 0.170429 0.813633 O\n0.534607 0.829572 0.186367 O\n0.886797 0.519075 0.695322 O\n0.113203 0.480925 0.304678 O\n0.665311 0.012333 0.813908 O\n0.334689 0.987667 0.186092 O\n0.025449 0.869578 0.684435 O\n0.974551 0.130422 0.315565 O\n0.530725 0.623416 0.809565 O\n0.469275 0.376584 0.190435 O\n0.387792 0.224495 0.430526 O\n0.612208 0.775505 0.569474 O\n0.113170 0.237770 0.059098 O\n0.886830 0.762230 0.940902 O\n",
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"elements": [
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],
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"density_atomic": 0.09527127951922354,
"volume": 1007.648899904083,
"volume_molar": 6.321045324876602,
"formula_full": "Na2 Fe2 H44 C20 N4 O24",
"formula_reduced": "NaFeH22C10(NO6)2",
"formula_anonymous": "ABC2D10E12F22",
"energy": -587.9263495099999,
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"updated_at": "2021-11-28T01:37:05.836000Z",
"spacegroup": 2
},
{
"id": "mp-540591",
"created_at": "2022-09-04T14:41:47.055720Z",
"structure_string": "Na8 Fe4 H16 C20 N24 O12\n1.0\n6.173650 0.000000 0.000000\n0.000000 11.947176 0.000000\n0.000000 0.000000 15.633413\nNa Fe H C N O\n8 4 16 20 24 12\ndirect\n0.500000 0.500000 0.621232 Na\n0.500000 0.500000 0.378768 Na\n0.000000 0.500000 0.754366 Na\n0.000000 0.000000 0.878768 Na\n0.000000 0.000000 0.121232 Na\n0.500000 0.000000 0.745634 Na\n0.000000 0.500000 0.245634 Na\n0.500000 0.000000 0.254366 Na\n0.999520 0.780454 0.500000 Fe\n0.000480 0.219546 0.500000 Fe\n0.500480 0.280454 0.000000 Fe\n0.499520 0.719546 0.000000 Fe\n0.055256 0.122060 0.726112 H\n0.314398 0.699646 0.288411 H\n0.944744 0.877940 0.726112 H\n0.555256 0.377940 0.226112 H\n0.814398 0.800354 0.211589 H\n0.314398 0.699646 0.711589 H\n0.685602 0.300354 0.711589 H\n0.185602 0.199646 0.788411 H\n0.814398 0.800354 0.788411 H\n0.685602 0.300354 0.288411 H\n0.444744 0.622060 0.773888 H\n0.055256 0.122060 0.273888 H\n0.555256 0.377940 0.773888 H\n0.444744 0.622060 0.226112 H\n0.185602 0.199646 0.211589 H\n0.944744 0.877940 0.273888 H\n0.346016 0.359858 0.911697 C\n0.153984 0.859858 0.588303 C\n0.653984 0.640142 0.088303 C\n0.346016 0.359858 0.088303 C\n0.604442 0.180355 0.087070 C\n0.104442 0.319645 0.412930 C\n0.846016 0.140142 0.588303 C\n0.653984 0.640142 0.911697 C\n0.895558 0.680355 0.587070 C\n0.604442 0.180355 0.912930 C\n0.846016 0.140142 0.411697 C\n0.246713 0.683831 0.500000 C\n0.746713 0.816169 0.000000 C\n0.753287 0.316169 0.500000 C\n0.395558 0.819645 0.087070 C\n0.104442 0.319645 0.587070 C\n0.395558 0.819645 0.912930 C\n0.895558 0.680355 0.412930 C\n0.253287 0.183831 0.000000 C\n0.153984 0.859858 0.411697 C\n0.275076 0.642566 0.000000 N\n0.666444 0.120313 0.858686 N\n0.251726 0.404278 0.855746 N\n0.833556 0.620313 0.358686 N\n0.775076 0.857434 0.500000 N\n0.751726 0.095722 0.355746 N\n0.748274 0.595722 0.855746 N\n0.102319 0.124334 0.000000 N\n0.602319 0.375666 0.500000 N\n0.333556 0.879687 0.141314 N\n0.251726 0.404278 0.144254 N\n0.833556 0.620313 0.641314 N\n0.248274 0.904278 0.644254 N\n0.224924 0.142566 0.500000 N\n0.166444 0.379687 0.641314 N\n0.751726 0.095722 0.644254 N\n0.166444 0.379687 0.358686 N\n0.748274 0.595722 0.144254 N\n0.248274 0.904278 0.355746 N\n0.897681 0.875666 0.000000 N\n0.666444 0.120313 0.141314 N\n0.724924 0.357434 0.000000 N\n0.397681 0.624334 0.500000 N\n0.333556 0.879687 0.858686 N\n0.328625 0.622039 0.269085 O\n0.171375 0.122039 0.230915 O\n0.828625 0.877961 0.769085 O\n0.328625 0.622039 0.730915 O\n0.613611 0.904997 0.500000 O\n0.171375 0.122039 0.769085 O\n0.828625 0.877961 0.230915 O\n0.671375 0.377961 0.269085 O\n0.113611 0.595003 0.000000 O\n0.671375 0.377961 0.730915 O\n0.386389 0.095003 0.500000 O\n0.886389 0.404997 0.000000 O\n",
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"formula_full": "Na8 Fe4 H16 C20 N24 O12",
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"energy": -571.87710824,
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{
"id": "mp-1193859",
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"structure_string": "Na2 Fe2 H8 S2 O12 F2\n1.0\n-5.383463 -0.004822 2.276802\n-0.036256 -0.005736 -7.304304\n-0.009063 -7.476178 -0.005596\nNa Fe H S O F\n2 2 8 2 12 2\ndirect\n0.866075 0.294326 0.750249 Na\n0.133917 0.705604 0.249693 Na\n0.499848 0.500061 0.000345 Fe\n0.499842 0.500042 0.499830 Fe\n0.807058 0.877746 0.092325 H\n0.191678 0.122037 0.590906 H\n0.193016 0.122290 0.907673 H\n0.808260 0.877872 0.409076 H\n0.935018 0.807628 0.568969 H\n0.066375 0.191831 0.068207 H\n0.064995 0.192338 0.430988 H\n0.933809 0.808321 0.931786 H\n0.346664 0.809302 0.750969 S\n0.653286 0.190744 0.249032 S\n0.158285 0.907582 0.750349 O\n0.841721 0.092459 0.249584 O\n0.599252 0.960278 0.750442 O\n0.400707 0.039689 0.249452 O\n0.295509 0.679518 0.588808 O\n0.705127 0.319758 0.085731 O\n0.704404 0.320446 0.411251 O\n0.294890 0.680281 0.914214 O\n0.839077 0.763574 0.045008 O\n0.159488 0.236347 0.543966 O\n0.160936 0.236458 0.954922 O\n0.840418 0.763552 0.456045 O\n0.615987 0.469250 0.749917 F\n0.384357 0.530666 0.250262 F\n",
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"formula_full": "Na2 Fe2 H8 S2 O12 F2",
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{
"id": "mp-1307582",
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"structure_string": "Na4 Fe4 H16 S4 O24 F4\n1.0\n-5.454171 0.001086 -5.050860\n5.301696 -0.003464 -9.528658\n0.002644 -7.508830 -0.001253\nNa Fe H S O F\n4 4 16 4 24 4\ndirect\n0.581340 0.714150 0.749859 Na\n0.081000 0.212779 0.749836 Na\n0.418680 0.285833 0.250176 Na\n0.918966 0.787267 0.250169 Na\n0.999897 0.500076 0.499857 Fe\n0.999938 0.500086 0.000147 Fe\n0.500041 0.000076 0.500087 Fe\n0.499921 0.999910 0.000028 Fe\n0.842414 0.033943 0.094089 H\n0.341309 0.535515 0.090939 H\n0.157563 0.965889 0.594036 H\n0.658897 0.464442 0.591105 H\n0.157629 0.966052 0.905915 H\n0.658784 0.464454 0.909064 H\n0.842376 0.034108 0.405982 H\n0.341221 0.535526 0.408903 H\n0.868577 0.937746 0.568909 H\n0.369187 0.437148 0.568160 H\n0.131302 0.062112 0.068941 H\n0.630638 0.562884 0.068092 H\n0.131382 0.062241 0.431105 H\n0.630903 0.562856 0.431799 H\n0.868717 0.937874 0.931065 H\n0.369424 0.437108 0.931949 H\n0.582132 0.229234 0.750068 S\n0.082251 0.730624 0.749829 S\n0.417824 0.770770 0.249941 S\n0.917764 0.269355 0.250171 S\n0.533985 0.373025 0.749877 O\n0.039415 0.874579 0.749669 O\n0.465991 0.626980 0.249981 O\n0.960569 0.125401 0.250334 O\n0.782803 0.179729 0.750305 O\n0.282828 0.677887 0.750049 O\n0.217154 0.820300 0.249677 O\n0.717188 0.322107 0.249966 O\n0.493440 0.188541 0.587872 O\n0.991741 0.691818 0.587595 O\n0.506764 0.811448 0.087785 O\n0.008520 0.308123 0.088125 O\n0.506550 0.811383 0.412138 O\n0.008241 0.308169 0.412420 O\n0.493165 0.188600 0.912208 O\n0.991449 0.691882 0.911867 O\n0.800159 0.961912 0.043738 O\n0.301095 0.461627 0.044753 O\n0.200196 0.037812 0.543668 O\n0.699274 0.538248 0.544668 O\n0.199840 0.038102 0.956251 O\n0.698918 0.538375 0.955255 O\n0.799782 0.962165 0.456336 O\n0.300758 0.461756 0.455317 O\n0.558529 0.921118 0.749979 F\n0.040664 0.426023 0.750300 F\n0.441489 0.078861 0.249947 F\n0.959416 0.573970 0.249699 F\n",
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"formula_full": "Na4 Fe4 H16 S4 O24 F4",
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},
{
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{
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"created_at": "2022-09-04T14:41:14.070002Z",
"structure_string": "Na1 Fe9 Si6 B3 H2 O31\n1.0\n8.184869 5.385379 0.000000\n-8.184869 5.385379 0.000000\n0.000000 3.613126 6.695614\nNa Fe Si B H O\n1 9 6 3 2 31\ndirect\n0.003580 0.003580 0.762551 Na\n0.551424 0.338364 0.095317 Fe\n0.226225 0.667124 0.421105 Fe\n0.996843 0.821833 0.413357 Fe\n0.189843 0.189843 0.233222 Fe\n0.772121 0.438475 0.651427 Fe\n0.338364 0.551424 0.095317 Fe\n0.821833 0.996843 0.413357 Fe\n0.667124 0.226225 0.421105 Fe\n0.438475 0.772121 0.651427 Fe\n0.623647 0.813993 0.187474 Si\n0.808602 0.187006 0.000810 Si\n0.374710 0.188218 0.811385 Si\n0.187006 0.808602 0.000810 Si\n0.813993 0.623647 0.187474 Si\n0.188218 0.374710 0.811385 Si\n0.328080 0.000802 0.434684 B\n0.673585 0.673585 0.761708 B\n0.000802 0.328080 0.434684 B\n0.999528 0.630473 0.734589 H\n0.630473 0.999528 0.734589 H\n0.727164 0.000472 0.005439 O\n0.279329 0.562230 0.644556 O\n0.719067 0.438339 0.205170 O\n0.474999 0.143725 0.353255 O\n0.326107 0.853719 0.500193 O\n0.725243 0.725243 0.113437 O\n0.998629 0.275945 0.836444 O\n0.377072 0.195858 0.022299 O\n0.177513 0.797921 0.221372 O\n0.384704 0.384704 0.218885 O\n0.000078 0.614605 0.612862 O\n0.184843 0.002431 0.448043 O\n0.717892 0.282220 0.923385 O\n0.438339 0.719067 0.205170 O\n0.195858 0.377072 0.022299 O\n0.823747 0.622173 0.398765 O\n0.012055 0.012055 0.214713 O\n0.143725 0.474999 0.353255 O\n0.672594 0.527526 0.824728 O\n0.002431 0.184843 0.448043 O\n0.817526 0.817526 0.636600 O\n0.527526 0.672594 0.824728 O\n0.853719 0.326107 0.500193 O\n0.622173 0.823747 0.398765 O\n0.797921 0.177513 0.221372 O\n0.614605 0.000078 0.612862 O\n0.000472 0.727164 0.005439 O\n0.269797 0.269797 0.737468 O\n0.562230 0.279329 0.644556 O\n0.282220 0.717892 0.923385 O\n0.275945 0.998629 0.836444 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Fe",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-Si",
"density": 3.4448710663118973,
"density_atomic": 0.08809574524849824,
"volume": 590.266872177762,
"volume_molar": 6.835904211960405,
"formula_full": "Na1 Fe9 Si6 B3 H2 O31",
"formula_reduced": "NaFe9Si6B3H2O31",
"formula_anonymous": "AB2C3D6E9F31",
"energy": -414.81043519,
"energy_per_atom": -7.977123753653847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.20943519,
"band_gap": 0.8508,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 44.0005377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.945000Z",
"spacegroup": 8
},
{
"id": "mp-1238646",
"created_at": "2022-09-04T14:39:08.803903Z",
"structure_string": "Na2 Ga2 B2 P4 H6 O20\n1.0\n6.959690 4.357209 -2.426169\n6.959690 -4.357209 -2.426169\n1.340747 0.000000 -7.863865\nNa Ga B P H O\n2 2 2 4 6 20\ndirect\n0.071139 0.928861 0.250000 Na\n0.928861 0.071139 0.750000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.605883 0.394117 0.750000 B\n0.394117 0.605883 0.250000 B\n0.261897 0.138884 0.824571 P\n0.861116 0.738103 0.675429 P\n0.738103 0.861116 0.175429 P\n0.138884 0.261897 0.324571 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.270077 0.485147 0.130655 H\n0.514853 0.729923 0.369345 H\n0.729923 0.514853 0.869345 H\n0.485147 0.270077 0.630655 H\n0.205541 0.401269 0.120316 O\n0.598731 0.794459 0.379684 O\n0.794459 0.598731 0.879684 O\n0.401269 0.205541 0.620316 O\n0.573319 0.342638 0.646131 O\n0.657362 0.426681 0.853869 O\n0.426681 0.657362 0.353869 O\n0.342638 0.573319 0.146131 O\n0.210655 0.018037 0.777267 O\n0.981963 0.789345 0.722733 O\n0.789345 0.981963 0.222733 O\n0.018037 0.210655 0.277267 O\n0.354440 0.026278 0.988629 O\n0.973722 0.645560 0.511371 O\n0.645560 0.973722 0.011371 O\n0.026278 0.354440 0.488629 O\n0.104818 0.322046 0.864271 O\n0.677954 0.895182 0.635729 O\n0.895182 0.677954 0.135729 O\n0.322046 0.104818 0.364271 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Ga",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ga-H-Na-O-P",
"density": 2.4319066859524288,
"density_atomic": 0.0802507931732365,
"volume": 448.5936970403171,
"volume_molar": 7.504151076737736,
"formula_full": "Na2 Ga2 B2 P4 H6 O20",
"formula_reduced": "NaGaBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -238.54298772,
"energy_per_atom": -6.626194103333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.80298772,
"band_gap": 3.1513,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.608000Z",
"spacegroup": 15
}
]
}