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{
"id": "mp-757387",
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"structure_string": "Na2 Ni6 P8 H16 N2 O32\n1.0\n4.031047 9.598275 0.000000\n-4.031047 9.598275 0.000000\n0.000000 2.932428 8.717434\nNa Ni P H N O\n2 6 8 16 2 32\ndirect\n0.539131 0.460869 0.250000 Na\n0.460869 0.539131 0.750000 Na\n0.203516 0.426457 0.432039 Ni\n0.426457 0.203516 0.932039 Ni\n0.000000 0.500000 0.000000 Ni\n0.573543 0.796484 0.067961 Ni\n0.500000 0.000000 0.500000 Ni\n0.796484 0.573543 0.567961 Ni\n0.214326 0.585008 0.086307 P\n0.847772 0.752907 0.242026 P\n0.585008 0.214326 0.586307 P\n0.752907 0.847772 0.742026 P\n0.247093 0.152228 0.257974 P\n0.414992 0.785674 0.413693 P\n0.152228 0.247093 0.757974 P\n0.785674 0.414992 0.913693 P\n0.886324 0.106461 0.343385 H\n0.993965 0.913243 0.275428 H\n0.106461 0.886324 0.843385 H\n0.646904 0.225421 0.006795 H\n0.913243 0.993965 0.775428 H\n0.639169 0.082471 0.122269 H\n0.225421 0.646904 0.506795 H\n0.082471 0.639169 0.622269 H\n0.917529 0.360831 0.377731 H\n0.774579 0.353096 0.493205 H\n0.360831 0.917529 0.877731 H\n0.086757 0.006035 0.224572 H\n0.353096 0.774579 0.993205 H\n0.893539 0.113676 0.156615 H\n0.006035 0.086757 0.724572 H\n0.113676 0.893539 0.656615 H\n0.967508 0.032492 0.250000 N\n0.032492 0.967508 0.750000 N\n0.673989 0.277486 0.466578 O\n0.277486 0.673989 0.966578 O\n0.309643 0.490037 0.229635 O\n0.001626 0.759346 0.139657 O\n0.631876 0.139932 0.013113 O\n0.695418 0.939473 0.294749 O\n0.490037 0.309643 0.729635 O\n0.215700 0.464429 0.019698 O\n0.942533 0.597239 0.371691 O\n0.759346 0.001626 0.639657 O\n0.139932 0.631876 0.513113 O\n0.290218 0.199775 0.368246 O\n0.939473 0.695418 0.794749 O\n0.800225 0.709782 0.131754 O\n0.464429 0.215700 0.519698 O\n0.597239 0.942533 0.871691 O\n0.402761 0.057467 0.128309 O\n0.535571 0.784300 0.480302 O\n0.199775 0.290218 0.868246 O\n0.060527 0.304582 0.205251 O\n0.709782 0.800225 0.631754 O\n0.860068 0.368124 0.486887 O\n0.240654 0.998374 0.360343 O\n0.057467 0.402761 0.628309 O\n0.784300 0.535571 0.980302 O\n0.509963 0.690357 0.270365 O\n0.304582 0.060527 0.705251 O\n0.368124 0.860068 0.986887 O\n0.998374 0.240654 0.860343 O\n0.690357 0.509963 0.770365 O\n0.722514 0.326011 0.033422 O\n0.326011 0.722514 0.533422 O\n",
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"density": 2.958982362592725,
"density_atomic": 0.09783949925378281,
"volume": 674.5741801969434,
"volume_molar": 6.155122221526664,
"formula_full": "Na2 Ni6 P8 H16 N2 O32",
"formula_reduced": "NaNi3P4H8NO16",
"formula_anonymous": "ABC3D4E8F16",
"energy": -435.30756567,
"energy_per_atom": -6.595569176818182,
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"band_gap": 1.0008000000000004,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.153000Z",
"spacegroup": 15
},
{
"id": "mp-1202532",
"created_at": "2022-09-04T14:44:03.331725Z",
"structure_string": "Ni2 H48 C12 S12 Br4 N24\n1.0\n0.000000 -9.064394 0.000000\n-11.841597 -4.532197 0.000000\n-0.493858 -4.532197 -12.390361\nNi H C S Br N\n2 48 12 12 4 24\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.831951 0.581707 0.237037 H\n0.349305 0.081707 0.737037 H\n0.168049 0.418293 0.762963 H\n0.650695 0.918293 0.262963 H\n0.884047 0.546703 0.102526 H\n0.466724 0.046703 0.602526 H\n0.115953 0.453297 0.897474 H\n0.533276 0.953297 0.397474 H\n0.013270 0.612452 0.298457 H\n0.075821 0.112452 0.798457 H\n0.986730 0.387548 0.701543 H\n0.924179 0.887548 0.201543 H\n0.212814 0.609528 0.211037 H\n0.966621 0.109528 0.711037 H\n0.787186 0.390472 0.788963 H\n0.033379 0.890472 0.288963 H\n0.494194 0.132811 0.889764 H\n0.483231 0.632811 0.389764 H\n0.505806 0.867189 0.110236 H\n0.516769 0.367189 0.610236 H\n0.657655 0.040563 0.935289 H\n0.366494 0.540563 0.435289 H\n0.342345 0.959437 0.064711 H\n0.633506 0.459437 0.564711 H\n0.794022 0.251469 0.975313 H\n0.979197 0.751469 0.475313 H\n0.205978 0.748531 0.024687 H\n0.020803 0.248531 0.524687 H\n0.822861 0.105259 0.984562 H\n0.087317 0.605259 0.484562 H\n0.177139 0.894741 0.015438 H\n0.912683 0.394741 0.515438 H\n0.219103 0.240405 0.155930 H\n0.384562 0.740405 0.655930 H\n0.780897 0.759595 0.844070 H\n0.615438 0.259595 0.344070 H\n0.331541 0.315100 0.054221 H\n0.299137 0.815100 0.554221 H\n0.668459 0.684900 0.945779 H\n0.700863 0.184900 0.445779 H\n0.318059 0.301421 0.367815 H\n0.012705 0.801421 0.867815 H\n0.681941 0.698579 0.632185 H\n0.987295 0.198579 0.132185 H\n0.223496 0.225595 0.326298 H\n0.224612 0.725595 0.826298 H\n0.776504 0.774405 0.673702 H\n0.775388 0.274405 0.173702 H\n0.065275 0.576450 0.142148 C\n0.216127 0.076450 0.642148 C\n0.934725 0.423550 0.857852 C\n0.783873 0.923550 0.357852 C\n0.636797 0.207418 0.924310 C\n0.231474 0.707418 0.424310 C\n0.363203 0.792582 0.075690 C\n0.768526 0.292582 0.575690 C\n0.347878 0.314133 0.205274 C\n0.132715 0.814133 0.705274 C\n0.652122 0.685867 0.794726 C\n0.867285 0.185867 0.294726 C\n0.204122 0.558818 0.013577 S\n0.223483 0.058818 0.513577 S\n0.795878 0.441182 0.986423 S\n0.776517 0.941182 0.486423 S\n0.525209 0.342555 0.892317 S\n0.239919 0.842555 0.392317 S\n0.474791 0.657445 0.107683 S\n0.760081 0.157445 0.607683 S\n0.477491 0.393562 0.173053 S\n0.955894 0.893562 0.673053 S\n0.522509 0.606438 0.826947 S\n0.044106 0.106438 0.326947 S\n0.196162 0.106105 0.951469 Br\n0.746263 0.606105 0.451469 Br\n0.803838 0.893895 0.048531 Br\n0.253737 0.393895 0.548531 Br\n0.916177 0.566131 0.162000 N\n0.355692 0.066131 0.662000 N\n0.083823 0.433869 0.838000 N\n0.644308 0.933869 0.338000 N\n0.099127 0.602927 0.223261 N\n0.074684 0.102927 0.723261 N\n0.900873 0.397073 0.776739 N\n0.925316 0.897073 0.276739 N\n0.598949 0.119816 0.908599 N\n0.372637 0.619816 0.408599 N\n0.401051 0.880184 0.091401 N\n0.627363 0.380184 0.591401 N\n0.763993 0.185888 0.961820 N\n0.088298 0.685888 0.461820 N\n0.236007 0.814112 0.038180 N\n0.911702 0.314112 0.538180 N\n0.290364 0.291362 0.133796 N\n0.284477 0.791362 0.633796 N\n0.709636 0.708638 0.866204 N\n0.715523 0.208638 0.366204 N\n0.302671 0.271405 0.306230 N\n0.119694 0.771405 0.806230 N\n0.697329 0.728595 0.693770 N\n0.880306 0.228595 0.193770 N\n",
"nsites": 102,
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"elements": [
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"C",
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],
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"density": 1.686147638300644,
"density_atomic": 0.07669501916487903,
"volume": 1329.942949498719,
"volume_molar": 7.8520623967165255,
"formula_full": "Ni2 H48 C12 S12 Br4 N24",
"formula_reduced": "NiH24C6S6(BrN6)2",
"formula_anonymous": "AB2C6D6E12F24",
"energy": -584.11509668,
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"updated_at": "2021-11-28T01:36:26.298000Z",
"spacegroup": 15
},
{
"id": "mp-1223691",
"created_at": "2022-09-04T14:44:02.474856Z",
"structure_string": "La3 Zn1 Cu1 Rh2 Pb1 O12\n1.0\n5.592856 0.000000 0.000000\n-0.063883 5.743900 0.000000\n-0.036983 -0.072996 7.939814\nLa Zn Cu Rh Pb O\n3 1 1 2 1 12\ndirect\n0.513145 0.051977 0.249206 La\n0.013660 0.445686 0.749854 La\n0.489832 0.944128 0.750915 La\n0.002955 0.997611 0.499024 Zn\n0.498363 0.504416 0.002846 Cu\n0.498547 0.501304 0.498937 Rh\n0.002024 0.003937 0.001327 Rh\n0.991030 0.554088 0.253165 Pb\n0.085108 0.954001 0.243970 O\n0.394538 0.470488 0.256158 O\n0.908094 0.033017 0.751350 O\n0.595527 0.523450 0.747113 O\n0.809574 0.296799 0.055760 O\n0.687737 0.797226 0.454365 O\n0.204740 0.693194 0.547338 O\n0.301926 0.201687 0.953928 O\n0.194528 0.714429 0.947436 O\n0.308883 0.200575 0.546810 O\n0.796532 0.310170 0.446129 O\n0.703259 0.801815 0.044368 O\n",
"nsites": 20,
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],
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"formula_full": "La3 Zn1 Cu1 Rh2 Pb1 O12",
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{
"id": "mp-604773",
"created_at": "2022-09-04T14:43:59.160337Z",
"structure_string": "Mo8 P9 H56 N12 Cl1 O56\n1.0\n9.821786 0.000000 0.000000\n0.000000 9.821786 0.000000\n0.000000 0.000000 14.841888\nMo P H N Cl O\n8 9 56 12 1 56\ndirect\n0.143910 0.370486 0.837553 Mo\n0.648174 0.123750 0.806592 Mo\n0.629514 0.143910 0.162447 Mo\n0.351826 0.876250 0.806592 Mo\n0.856090 0.629514 0.837553 Mo\n0.370486 0.856090 0.162447 Mo\n0.123750 0.351826 0.193408 Mo\n0.876250 0.648174 0.193408 Mo\n0.648238 0.822441 0.691404 P\n0.649568 0.858837 0.300086 P\n0.350432 0.141163 0.300086 P\n0.822441 0.351762 0.308596 P\n0.141163 0.649568 0.699914 P\n0.351762 0.177559 0.691404 P\n0.500000 0.500000 0.500000 P\n0.858837 0.350432 0.699914 P\n0.177559 0.648238 0.308596 P\n0.585532 0.512392 0.201868 H\n0.086564 0.998715 0.703415 H\n0.689407 0.046538 0.588348 H\n0.326738 0.665177 0.418608 H\n0.633298 0.893609 0.051994 H\n0.489956 0.585425 0.281696 H\n0.001285 0.086564 0.296585 H\n0.510044 0.414575 0.281696 H\n0.487608 0.585532 0.798132 H\n0.310593 0.953462 0.588348 H\n0.240456 0.123225 0.974954 H\n0.366702 0.106391 0.051994 H\n0.106391 0.633298 0.948006 H\n0.111859 0.220979 0.498846 H\n0.334823 0.326738 0.581392 H\n0.687373 0.735651 0.021641 H\n0.001897 0.085508 0.783483 H\n0.512392 0.414468 0.798132 H\n0.046538 0.310593 0.411652 H\n0.673262 0.334823 0.418608 H\n0.646083 0.011066 0.479578 H\n0.011066 0.353917 0.520422 H\n0.876775 0.240456 0.025046 H\n0.312627 0.264349 0.021641 H\n0.759544 0.876775 0.974954 H\n0.998103 0.914492 0.783483 H\n0.988934 0.646083 0.520422 H\n0.953462 0.689407 0.411652 H\n0.414468 0.487608 0.201868 H\n0.400729 0.168151 0.949540 H\n0.893609 0.366702 0.948006 H\n0.888141 0.779021 0.498846 H\n0.779021 0.111859 0.501154 H\n0.569207 0.750320 0.421092 H\n0.264349 0.687373 0.978359 H\n0.830444 0.619762 0.477079 H\n0.750320 0.430793 0.578908 H\n0.619762 0.169556 0.522921 H\n0.913436 0.001285 0.703415 H\n0.380238 0.830444 0.522921 H\n0.831849 0.400729 0.050460 H\n0.168151 0.599271 0.050460 H\n0.353917 0.988934 0.479578 H\n0.085508 0.998103 0.216517 H\n0.430793 0.249680 0.421092 H\n0.665177 0.673262 0.581392 H\n0.998715 0.913436 0.296585 H\n0.220979 0.888141 0.501154 H\n0.169556 0.380238 0.477079 H\n0.249680 0.569207 0.578908 H\n0.599271 0.831849 0.949540 H\n0.914492 0.001897 0.216517 H\n0.123225 0.759544 0.025046 H\n0.585425 0.510044 0.718304 H\n0.414575 0.489956 0.718304 H\n0.735651 0.312627 0.978359 H\n0.165478 0.670888 0.000060 N\n0.914350 0.682176 0.477186 N\n0.000000 0.000000 0.257114 N\n0.500000 0.500000 0.241987 N\n0.085650 0.317824 0.477186 N\n0.500000 0.500000 0.758013 N\n0.317824 0.914350 0.522814 N\n0.670888 0.834522 0.999940 N\n0.834522 0.329112 0.000060 N\n0.000000 0.000000 0.742886 N\n0.329112 0.165478 0.999940 N\n0.682176 0.085650 0.522814 N\n0.000000 0.000000 0.500000 Cl\n0.010195 0.331310 0.714860 O\n0.596735 0.269018 0.866458 O\n0.790712 0.467238 0.751055 O\n0.783962 0.781913 0.276284 O\n0.493099 0.812767 0.697155 O\n0.742493 0.580268 0.921462 O\n0.781913 0.216038 0.723716 O\n0.370322 0.472552 0.558276 O\n0.948355 0.765486 0.119794 O\n0.000000 0.500000 0.872271 O\n0.693219 0.773189 0.594699 O\n0.257507 0.419732 0.921462 O\n0.269826 0.714649 0.236317 O\n0.209288 0.532762 0.751055 O\n0.224285 0.929683 0.115869 O\n0.580268 0.257507 0.078538 O\n0.629678 0.527448 0.558276 O\n0.668690 0.010195 0.285140 O\n0.070317 0.224285 0.884131 O\n0.775715 0.070317 0.115869 O\n0.765486 0.051645 0.880206 O\n0.376030 0.162699 0.405261 O\n0.331310 0.989805 0.285140 O\n0.030696 0.702636 0.301680 O\n0.218087 0.783962 0.723716 O\n0.216038 0.218087 0.276284 O\n0.623970 0.837301 0.405261 O\n0.969304 0.297364 0.301680 O\n0.234514 0.948355 0.880206 O\n0.527448 0.370322 0.441724 O\n0.051645 0.234514 0.119794 O\n0.472552 0.629678 0.441724 O\n0.285351 0.269826 0.763683 O\n0.837301 0.376030 0.594739 O\n0.226811 0.693219 0.405301 O\n0.500000 0.000000 0.835242 O\n0.419732 0.742493 0.078538 O\n0.000000 0.500000 0.164758 O\n0.730982 0.596735 0.133542 O\n0.989805 0.668690 0.714860 O\n0.812767 0.506901 0.302845 O\n0.506901 0.187233 0.697155 O\n0.306781 0.226811 0.594699 O\n0.929683 0.775715 0.884131 O\n0.269018 0.403265 0.133542 O\n0.730174 0.285351 0.236317 O\n0.500000 0.000000 0.127729 O\n0.162699 0.623970 0.594739 O\n0.187233 0.493099 0.302845 O\n0.532762 0.790712 0.248945 O\n0.297364 0.030696 0.698320 O\n0.773189 0.306781 0.405301 O\n0.714649 0.730174 0.763683 O\n0.702636 0.969304 0.698320 O\n0.467238 0.209288 0.248945 O\n0.403265 0.730982 0.866458 O\n",
"nsites": 142,
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"elements": [
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],
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"density": 2.554120316544042,
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"volume": 1431.7595372128465,
"volume_molar": 6.07201230110438,
"formula_full": "Mo8 P9 H56 N12 Cl1 O56",
"formula_reduced": "Mo8P9H56N12ClO56",
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"energy": -918.18840761,
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"spacegroup": 81
},
{
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"structure_string": "Cu4 H28 C12 S4 N12 O16\n1.0\n14.110093 0.000000 0.000000\n0.000000 6.985308 0.000000\n0.000000 1.343602 9.704413\nCu H C S N O\n4 28 12 4 12 16\ndirect\n0.741468 0.241495 0.193785 Cu\n0.241468 0.758505 0.306215 Cu\n0.258532 0.758505 0.806215 Cu\n0.758532 0.241495 0.693785 Cu\n0.663083 0.554067 0.854648 H\n0.163083 0.445933 0.645352 H\n0.336917 0.445933 0.145352 H\n0.836917 0.554067 0.354648 H\n0.925122 0.263088 0.006258 H\n0.425122 0.736912 0.493742 H\n0.074878 0.736912 0.993742 H\n0.574878 0.263088 0.506258 H\n0.863122 0.883960 0.826685 H\n0.363122 0.116040 0.673315 H\n0.136878 0.116040 0.173315 H\n0.636878 0.883960 0.326685 H\n0.957225 0.889977 0.941856 H\n0.457225 0.110023 0.558144 H\n0.042775 0.110023 0.058144 H\n0.542775 0.889977 0.441856 H\n0.541476 0.313164 0.451551 H\n0.041476 0.686836 0.048449 H\n0.458524 0.686836 0.548449 H\n0.958524 0.313164 0.951551 H\n0.952501 0.425732 0.125525 H\n0.452501 0.574268 0.374475 H\n0.047499 0.574268 0.874475 H\n0.547499 0.425732 0.625525 H\n0.012275 0.496166 0.241354 H\n0.512275 0.503834 0.258646 H\n0.987725 0.503834 0.758646 H\n0.487725 0.496166 0.741354 H\n0.825704 0.961428 0.011658 C\n0.325704 0.038572 0.488342 C\n0.174296 0.038572 0.988342 C\n0.674296 0.961428 0.511658 C\n0.674392 0.483371 0.959676 C\n0.174392 0.516629 0.540324 C\n0.325608 0.516629 0.040324 C\n0.825608 0.483371 0.459676 C\n0.638956 0.564667 0.081163 C\n0.138956 0.435333 0.418837 C\n0.361044 0.435333 0.918837 C\n0.861044 0.564667 0.581163 C\n0.848543 0.994111 0.175001 S\n0.348543 0.005889 0.324999 S\n0.151457 0.005889 0.824999 S\n0.651457 0.994111 0.675001 S\n0.707664 0.306896 0.987388 N\n0.207664 0.693104 0.512612 N\n0.292336 0.693104 0.012612 N\n0.792336 0.306896 0.487388 N\n0.739954 0.205749 0.896209 N\n0.239954 0.794251 0.603791 N\n0.260046 0.794251 0.103791 N\n0.760046 0.205749 0.396209 N\n0.886804 0.908349 0.921190 N\n0.386804 0.091651 0.578810 N\n0.113196 0.091651 0.078810 N\n0.613196 0.908349 0.421190 N\n0.661717 0.467821 0.202445 O\n0.161717 0.532179 0.297555 O\n0.338283 0.532179 0.797555 O\n0.838283 0.467821 0.702445 O\n0.586437 0.708019 0.070326 O\n0.086437 0.291981 0.429674 O\n0.413563 0.291981 0.929674 O\n0.913563 0.708019 0.570326 O\n0.263785 0.000409 0.038604 O\n0.763785 0.999591 0.461396 O\n0.736215 0.999591 0.961396 O\n0.236215 0.000409 0.538604 O\n0.954524 0.525010 0.186260 O\n0.454524 0.474990 0.313740 O\n0.045476 0.474990 0.813740 O\n0.545476 0.525010 0.686260 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.6993679424374346,
"density_atomic": 0.07945640016520417,
"volume": 956.4994115260987,
"volume_molar": 7.579176438246491,
"formula_full": "Cu4 H28 C12 S4 N12 O16",
"formula_reduced": "CuH7C3SN3O4",
"formula_anonymous": "ABC3D3E4F7",
"energy": -453.39797447,
"energy_per_atom": -5.9657628219736845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.06197447,
"band_gap": 0.0046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.677000Z",
"spacegroup": 14
},
{
"id": "mp-1233294",
"created_at": "2022-09-04T14:44:08.431403Z",
"structure_string": "Ba1 Mg1 V2 Ni3 H2 O10\n1.0\n0.000000 -6.047798 0.000000\n4.629030 -3.023899 -2.206554\n4.934775 -3.023899 5.893338\nBa Mg V Ni H O\n1 1 2 3 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.604171 0.108885 0.682773 V\n0.395829 0.891115 0.317227 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.241067 0.769736 0.748129 H\n0.758933 0.230264 0.251871 H\n0.252856 0.219107 0.812795 O\n0.715242 0.219107 0.812795 O\n0.747144 0.780893 0.187205 O\n0.284758 0.780893 0.187205 O\n0.713132 0.745309 0.828428 O\n0.286868 0.254691 0.171572 O\n0.293512 0.869195 0.543782 O\n0.706488 0.130805 0.456218 O\n0.203710 0.709064 0.883515 O\n0.796290 0.290936 0.116485 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"V",
"Ni",
"H",
"O"
],
"chemical_system": "Ba-H-Mg-Ni-O-V",
"density": 4.3276216034604325,
"density_atomic": 0.08230804546400722,
"volume": 230.8401310332242,
"volume_molar": 7.316588221783792,
"formula_full": "Ba1 Mg1 V2 Ni3 H2 O10",
"formula_reduced": "BaMgV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -130.09072465,
"energy_per_atom": -6.846880244736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -112.19772465,
"band_gap": 1.3722,
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"is_magnetic": true,
"total_magnetization": 3.9992823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.436000Z",
"spacegroup": 12
}
]
}