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{
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"structure_string": "Cu4 H28 C12 S4 N12 O16\n1.0\n15.080458 0.000000 0.000000\n0.000000 7.505679 0.000000\n0.000000 0.948698 9.771548\nCu H C S N O\n4 28 12 4 12 16\ndirect\n0.244125 0.255398 0.802267 Cu\n0.744125 0.744602 0.697733 Cu\n0.755875 0.744602 0.197733 Cu\n0.255875 0.255398 0.302267 Cu\n0.348227 0.496876 0.093208 H\n0.848227 0.503124 0.406792 H\n0.651773 0.503124 0.906792 H\n0.151773 0.496876 0.593208 H\n0.051440 0.268340 0.050894 H\n0.551440 0.731660 0.449106 H\n0.948560 0.731660 0.949106 H\n0.448560 0.268340 0.550894 H\n0.128860 0.782990 0.185328 H\n0.628860 0.217010 0.314672 H\n0.871140 0.217010 0.814672 H\n0.371140 0.782990 0.685328 H\n0.077266 0.769326 0.025138 H\n0.577266 0.230674 0.474862 H\n0.922734 0.230674 0.974862 H\n0.422734 0.769326 0.525138 H\n0.471572 0.325447 0.599570 H\n0.971572 0.674553 0.900430 H\n0.528428 0.674553 0.400430 H\n0.028428 0.325447 0.099570 H\n0.068290 0.407953 0.852543 H\n0.568290 0.592047 0.647457 H\n0.931710 0.592047 0.147457 H\n0.431710 0.407953 0.352543 H\n0.003824 0.420640 0.729207 H\n0.503824 0.579360 0.770793 H\n0.996176 0.579360 0.270793 H\n0.496176 0.420640 0.229207 H\n0.165548 0.969178 0.021072 C\n0.665548 0.030822 0.478928 C\n0.834452 0.030822 0.978928 C\n0.334452 0.969178 0.521072 C\n0.326118 0.446677 0.997991 C\n0.826118 0.553323 0.502009 C\n0.673882 0.553323 0.002009 C\n0.173882 0.446677 0.497991 C\n0.344000 0.542217 0.862783 C\n0.844000 0.457783 0.637217 C\n0.656000 0.457783 0.137217 C\n0.156000 0.542217 0.362783 C\n0.137519 0.058423 0.861409 S\n0.637519 0.941577 0.638591 S\n0.862481 0.941577 0.138591 S\n0.362481 0.058423 0.361409 S\n0.282971 0.293906 0.996345 N\n0.782971 0.706094 0.503655 N\n0.717029 0.706094 0.003655 N\n0.217029 0.293906 0.496345 N\n0.247768 0.212086 0.105982 N\n0.747768 0.787914 0.394018 N\n0.752232 0.787914 0.894018 N\n0.252232 0.212086 0.605982 N\n0.122341 0.830928 0.081720 N\n0.622341 0.169072 0.418280 N\n0.877659 0.169072 0.918280 N\n0.377659 0.830928 0.581720 N\n0.309348 0.476219 0.757535 O\n0.809348 0.523781 0.742465 O\n0.690652 0.523781 0.242465 O\n0.190652 0.476219 0.257535 O\n0.392135 0.680607 0.850651 O\n0.892135 0.319393 0.649349 O\n0.607865 0.319393 0.149349 O\n0.107865 0.680607 0.350651 O\n0.764225 0.980717 0.905279 O\n0.264225 0.019283 0.594721 O\n0.235775 0.019283 0.094721 O\n0.735775 0.980717 0.405279 O\n0.051584 0.485481 0.771411 O\n0.551584 0.514519 0.728589 O\n0.948416 0.514519 0.228589 O\n0.448416 0.485481 0.271411 O\n",
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"elements": [
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],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.4696172486248895,
"density_atomic": 0.06871407496892021,
"volume": 1106.0324982090679,
"volume_molar": 8.764057091249283,
"formula_full": "Cu4 H28 C12 S4 N12 O16",
"formula_reduced": "CuH7C3SN3O4",
"formula_anonymous": "ABC3D3E4F7",
"energy": -456.60018111,
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"updated_at": "2021-11-28T01:35:22.146000Z",
"spacegroup": 14
},
{
"id": "mp-1196382",
"created_at": "2022-09-04T14:41:32.488995Z",
"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.700243 0.000000 0.000000\n-4.748358 -8.824605 0.000000\n-2.128133 0.542874 -10.206133\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.000000 0.500000 Ni\n0.460279 0.211845 0.624930 H\n0.539721 0.788155 0.375070 H\n0.627095 0.225909 0.703773 H\n0.372905 0.774091 0.296227 H\n0.666199 0.280102 0.366996 H\n0.333801 0.719898 0.633004 H\n0.710669 0.153467 0.346821 H\n0.289331 0.846533 0.653179 H\n0.083922 0.861050 0.395672 H\n0.916078 0.138950 0.604328 H\n0.294916 0.006461 0.330891 H\n0.705084 0.993539 0.669109 H\n0.866955 0.438618 0.833311 H\n0.133045 0.561382 0.166689 H\n0.830119 0.302955 0.922444 H\n0.169881 0.697045 0.077556 H\n0.317670 0.355833 0.968948 H\n0.682330 0.644167 0.031052 H\n0.060778 0.269070 0.185546 H\n0.939222 0.730930 0.814454 H\n0.670951 0.567525 0.481562 H\n0.329049 0.432475 0.518438 H\n0.522587 0.489409 0.333983 H\n0.477413 0.510591 0.666017 H\n0.510953 0.653526 0.164682 H\n0.489047 0.346474 0.835318 H\n0.677991 0.836639 0.161910 H\n0.322009 0.163361 0.838090 H\n0.849658 0.827314 0.505406 H\n0.150342 0.172686 0.494594 H\n0.880974 0.943319 0.368842 H\n0.119026 0.056681 0.631158 H\n0.797049 0.491488 0.143322 H\n0.202951 0.508512 0.856678 H\n0.592142 0.418617 0.152557 H\n0.407858 0.581383 0.847443 H\n0.023625 0.927009 0.081458 H\n0.976375 0.072991 0.918542 H\n0.969222 0.864777 0.119825 H\n0.030778 0.135223 0.880175 H\n0.930592 0.600949 0.492869 H\n0.069408 0.399051 0.507131 H\n0.001350 0.599771 0.348166 H\n0.998650 0.400229 0.651834 H\n0.649037 0.569114 0.374170 C\n0.350963 0.430886 0.625830 C\n0.643356 0.720264 0.192766 C\n0.356644 0.279736 0.807234 C\n0.851045 0.827703 0.398973 C\n0.148955 0.172297 0.601027 C\n0.714022 0.516160 0.182567 C\n0.285978 0.483840 0.817433 C\n0.289035 0.145441 0.175300 C\n0.710965 0.854559 0.824700 C\n0.920485 0.627678 0.387321 C\n0.079515 0.372322 0.612679 C\n0.682754 0.723137 0.336214 N\n0.317246 0.276863 0.663786 N\n0.752089 0.521104 0.326055 N\n0.247911 0.478896 0.673945 N\n0.724798 0.658474 0.129851 N\n0.275202 0.341526 0.870149 N\n0.961875 0.784176 0.364815 N\n0.038125 0.215824 0.635185 N\n0.943119 0.296027 0.186187 Cl\n0.056881 0.703973 0.813813 Cl\n0.548072 0.187691 0.621206 O\n0.451928 0.812309 0.378794 O\n0.619691 0.169770 0.348075 O\n0.380309 0.830230 0.651925 O\n0.290862 0.991716 0.423240 O\n0.709138 0.008284 0.576760 O\n0.778712 0.348643 0.858866 O\n0.221288 0.651357 0.141134 O\n0.255387 0.240605 0.178297 O\n0.744613 0.759395 0.821703 O\n",
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"density": 1.1216408606129868,
"density_atomic": 0.08813565021872967,
"volume": 873.65328115134,
"volume_molar": 6.83280913575224,
"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
"formula_reduced": "NiH44C12N8(ClO5)2",
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"energy": -418.06410749,
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},
{
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"structure_string": "Mo4 P16 H152 C52 N16 Cl16\n1.0\n-12.957106 0.000000 0.070947\n-0.013964 0.000000 -16.686430\n0.000000 -16.663976 0.000000\nMo P H C N Cl\n4 16 152 52 16 16\ndirect\n0.756233 0.424943 0.751195 Mo\n0.243767 0.075057 0.251195 Mo\n0.243767 0.575057 0.248805 Mo\n0.756233 0.924943 0.748805 Mo\n0.752087 0.629609 0.736883 P\n0.247913 0.870391 0.236883 P\n0.247913 0.370391 0.263117 P\n0.752087 0.129609 0.763117 P\n0.813443 0.398850 0.943085 P\n0.186557 0.101150 0.443085 P\n0.186557 0.601150 0.056915 P\n0.813443 0.898850 0.556915 P\n0.563444 0.382282 0.629473 P\n0.436556 0.117718 0.129473 P\n0.436556 0.617718 0.370527 P\n0.563444 0.882282 0.870527 P\n0.980972 0.393750 0.656713 P\n0.019028 0.106250 0.156713 P\n0.019028 0.606250 0.343287 P\n0.980972 0.893750 0.843287 P\n0.693742 0.644895 0.872823 H\n0.306258 0.855105 0.372823 H\n0.306258 0.355105 0.127177 H\n0.693742 0.144895 0.627177 H\n0.832404 0.650664 0.863286 H\n0.167596 0.849336 0.363286 H\n0.167596 0.349336 0.136714 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"structure_string": "H56 Rh4 C24 N4 Cl4 O16\n1.0\n9.334513 0.000000 0.000000\n4.407610 10.334997 0.000000\n0.797046 0.098860 12.024620\nH Rh C N Cl O\n56 4 24 4 4 16\ndirect\n0.939908 0.192204 0.315130 H\n0.970981 0.723912 0.606732 H\n0.097322 0.469551 0.136728 H\n0.617151 0.185191 0.776209 H\n0.504155 0.952940 0.683305 H\n0.659708 0.982057 0.217364 H\n0.641768 0.886500 0.335367 H\n0.455953 0.675093 0.140342 H\n0.495845 0.047060 0.316695 H\n0.905315 0.512998 0.304593 H\n0.886849 0.343168 0.701351 H\n0.553014 0.307707 0.179079 H\n0.113151 0.656832 0.298649 H\n0.340292 0.017943 0.782636 H\n0.958037 0.358468 0.885545 H\n0.446986 0.692293 0.820921 H\n0.849217 0.683040 0.277253 H\n0.569529 0.389274 0.050731 H\n0.283355 0.262487 0.000696 H\n0.831391 0.984751 0.347813 H\n0.426316 0.108105 0.031388 H\n0.430471 0.610726 0.949269 H\n0.716645 0.737513 0.999304 H\n0.298533 0.066495 0.482229 H\n0.236057 0.936181 0.466639 H\n0.316285 0.614411 0.835127 H\n0.916676 0.615790 0.410256 H\n0.563406 0.099853 0.514166 H\n0.411733 0.264391 0.803636 H\n0.382849 0.814809 0.223791 H\n0.094685 0.487002 0.695407 H\n0.301583 0.201677 0.141713 H\n0.683715 0.385589 0.164873 H\n0.029019 0.276088 0.393268 H\n0.701467 0.933505 0.517771 H\n0.083324 0.384210 0.589744 H\n0.150783 0.316960 0.722747 H\n0.902678 0.530449 0.863272 H\n0.312131 0.866398 0.652478 H\n0.358232 0.113500 0.664633 H\n0.168609 0.015249 0.652187 H\n0.170397 0.493104 0.319090 H\n0.588267 0.735609 0.196364 H\n0.698417 0.798323 0.858287 H\n0.436594 0.900147 0.485834 H\n0.829603 0.506896 0.680910 H\n0.060092 0.807796 0.684870 H\n0.763943 0.063819 0.533361 H\n0.025679 0.844946 0.541974 H\n0.758892 0.461363 0.864860 H\n0.687869 0.133602 0.347522 H\n0.041963 0.641532 0.114455 H\n0.241108 0.538637 0.135140 H\n0.974321 0.155054 0.458026 H\n0.573684 0.891895 0.968612 H\n0.544047 0.324907 0.859658 H\n0.017095 0.955019 0.094007 Rh\n0.559999 0.562376 0.545688 Rh\n0.982905 0.044981 0.905993 Rh\n0.440001 0.437624 0.454312 Rh\n0.806407 0.885824 0.965447 C\n0.306688 0.176573 0.053863 C\n0.762975 0.208331 0.075541 C\n0.520209 0.280022 0.787802 C\n0.479791 0.719978 0.212198 C\n0.880673 0.445068 0.842593 C\n0.316932 0.967134 0.507631 C\n0.511547 0.360843 0.684153 C\n0.193593 0.114176 0.034553 C\n0.488453 0.639157 0.315847 C\n0.237025 0.791669 0.924459 C\n0.619936 0.984865 0.305120 C\n0.070503 0.401596 0.679376 C\n0.119327 0.554932 0.157407 C\n0.380064 0.015135 0.694880 C\n0.633351 0.329668 0.119221 C\n0.218273 0.668855 0.567975 C\n0.929497 0.598404 0.320624 C\n0.940855 0.233937 0.395928 C\n0.693312 0.823427 0.946137 C\n0.366649 0.670332 0.880779 C\n0.683068 0.032866 0.492369 C\n0.781727 0.331145 0.432025 C\n0.059145 0.766063 0.604072 C\n0.908539 0.424463 0.720720 N\n0.711797 0.037914 0.369645 N\n0.288203 0.962086 0.630355 N\n0.091461 0.575537 0.279280 N\n0.943828 0.134377 0.699284 Cl\n0.056172 0.865623 0.300716 Cl\n0.687131 0.698603 0.642165 Cl\n0.312869 0.301397 0.357835 Cl\n0.774495 0.427215 0.489639 O\n0.134816 0.132561 0.938787 O\n0.336809 0.690017 0.596320 O\n0.865184 0.867439 0.061213 O\n0.450820 0.334136 0.601004 O\n0.171299 0.880539 0.852882 O\n0.433985 0.550761 0.313523 O\n0.566015 0.449239 0.686477 O\n0.663191 0.309983 0.403680 O\n0.833199 0.953277 0.885494 O\n0.549180 0.665864 0.398996 O\n0.799616 0.204017 0.971099 O\n0.200384 0.795983 0.028901 O\n0.225505 0.572785 0.510361 O\n0.166801 0.046723 0.114506 O\n0.828701 0.119461 0.147118 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
"H",
"Rh",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Rh",
"density": 1.7322711379812314,
"density_atomic": 0.0931001487671382,
"volume": 1160.0411108915548,
"volume_molar": 6.4684544973849185,
"formula_full": "H56 Rh4 C24 N4 Cl4 O16",
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"updated_at": "2021-11-28T01:35:23.661000Z",
"spacegroup": 2
},
{
"id": "mp-1204279",
"created_at": "2022-09-04T14:41:35.251203Z",
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H\n0.681656 0.446392 0.374996 H\n0.330029 0.465140 0.687552 H\n0.669971 0.534860 0.312448 H\n0.374269 0.434715 0.618616 H\n0.625731 0.565285 0.381384 H\n0.006483 0.454474 0.662485 H\n0.993517 0.545526 0.337515 H\n0.095816 0.480360 0.714737 H\n0.904184 0.519640 0.285263 H\n0.080737 0.566889 0.651665 H\n0.919263 0.433111 0.348335 H\n0.106876 0.247392 0.651819 H\n0.893124 0.752608 0.348181 H\n0.239182 0.239893 0.632549 H\n0.760818 0.760107 0.367451 H\n0.200730 0.269860 0.702136 H\n0.799270 0.730140 0.297864 H\n0.175704 0.493317 0.276450 H\n0.824296 0.506683 0.723550 H\n0.306545 0.514605 0.289814 H\n0.693455 0.485395 0.710186 H\n0.272209 0.424828 0.243037 H\n0.727791 0.575172 0.756963 H\n0.070447 0.293087 0.324125 H\n0.929553 0.706913 0.675875 H\n0.168527 0.224092 0.292420 H\n0.831473 0.775908 0.707580 H\n0.135915 0.198137 0.367603 H\n0.864085 0.801863 0.632397 H\n0.371618 0.234824 0.392054 H\n0.628382 0.765176 0.607946 H\n0.397853 0.265098 0.316690 H\n0.602147 0.734902 0.683310 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H\n0.444159 0.113931 0.186224 H\n0.454773 0.863675 0.866894 H\n0.545227 0.136325 0.133106 H\n0.574617 0.908454 0.886542 H\n0.425383 0.091546 0.113458 H\n0.968157 0.754929 0.201828 H\n0.031843 0.245071 0.798172 H\n0.072554 0.708497 0.243272 H\n0.927446 0.291503 0.756728 H\n0.074682 0.834686 0.209618 H\n0.925318 0.165314 0.790382 H\n0.102294 0.534682 0.106968 H\n0.897706 0.465318 0.893032 H\n0.089568 0.533366 0.183517 H\n0.910432 0.466634 0.816483 H\n0.986914 0.573927 0.138812 H\n0.013086 0.426073 0.861188 H\n0.301073 0.691358 0.109656 H\n0.698927 0.308642 0.890344 H\n0.278942 0.801269 0.144026 H\n0.721058 0.198731 0.855974 H\n0.283060 0.681792 0.186058 H\n0.716940 0.318208 0.813942 H\n0.006383 0.997536 0.818242 H\n0.993617 0.002464 0.181758 H\n0.004048 0.916474 0.763002 H\n0.995952 0.083526 0.236998 H\n0.911384 0.901935 0.820863 H\n0.088616 0.098065 0.179137 H\n0.233901 0.940749 0.843416 H\n0.766099 0.059251 0.156584 H\n0.268531 0.812386 0.858436 H\n0.731469 0.187614 0.141564 H\n0.233521 0.860374 0.787748 H\n0.766479 0.139626 0.212252 H\n0.973110 0.676539 0.844174 H\n0.026890 0.323461 0.155826 H\n0.069570 0.692823 0.788286 H\n0.930430 0.307177 0.211714 H\n0.101012 0.642577 0.859600 H\n0.898988 0.357423 0.140400 H\n0.079286 0.892568 0.505591 Pd\n0.920714 0.107432 0.494409 Pd\n0.421419 0.391244 0.507386 Pd\n0.578581 0.608756 0.492614 Pd\n0.608894 0.922211 0.003245 Pd\n0.391106 0.077789 0.996755 Pd\n0.107920 0.579032 0.988666 Pd\n0.892080 0.420968 0.011334 Pd\n0.339870 0.939484 0.550587 C\n0.660130 0.060516 0.449413 C\n0.308384 0.932930 0.412436 C\n0.691616 0.067070 0.587564 C\n0.156647 0.438769 0.548821 C\n0.843353 0.561231 0.451179 C\n0.200848 0.418707 0.412292 C\n0.799152 0.581293 0.587708 C\n0.566438 0.683413 0.094534 C\n0.433562 0.316587 0.905466 C\n0.553719 0.678706 0.955625 C\n0.446281 0.321294 0.044375 C\n0.074389 0.789741 0.071522 C\n0.925611 0.210259 0.928478 C\n0.048617 0.838747 0.931967 C\n0.951383 0.161253 0.068033 C\n0.305543 0.967377 0.280898 C\n0.694457 0.032623 0.719102 C\n0.279241 0.751461 0.342394 C\n0.720759 0.248539 0.657606 C\n0.107270 0.906791 0.349984 C\n0.892730 0.093209 0.650016 C\n0.300231 0.774404 0.654459 C\n0.699769 0.225596 0.345541 C\n0.172586 0.968064 0.644596 C\n0.827414 0.031936 0.355404 C\n0.400955 0.975407 0.671505 C\n0.599045 0.024593 0.328495 C\n0.313684 0.473432 0.641196 C\n0.686316 0.526568 0.358804 C\n0.082325 0.486628 0.668039 C\n0.917675 0.513372 0.331961 C\n0.182225 0.281453 0.656066 C\n0.817775 0.718547 0.343934 C\n0.250072 0.456722 0.283109 C\n0.749928 0.543278 0.716891 C\n0.145580 0.258410 0.331603 C\n0.854420 0.741590 0.668397 C\n0.371975 0.296332 0.356381 C\n0.628025 0.703668 0.643619 C\n0.743660 0.616515 0.173578 C\n0.256340 0.383485 0.826422 C\n0.534735 0.674013 0.225660 C\n0.465265 0.325987 0.774340 C\n0.677640 0.836806 0.162734 C\n0.322360 0.163194 0.837266 C\n0.724172 0.717794 0.860000 C\n0.275828 0.282206 0.140000 C\n0.513780 0.638929 0.832164 C\n0.486220 0.361071 0.167836 C\n0.537675 0.858019 0.859276 C\n0.462325 0.141981 0.140724 C\n0.051702 0.757634 0.204162 C\n0.948298 0.242366 0.795838 C\n0.070587 0.575151 0.141746 C\n0.929413 0.424849 0.858254 C\n0.257865 0.721466 0.145000 C\n0.742135 0.278534 0.855000 C\n0.992036 0.919831 0.809784 C\n0.007964 0.080169 0.190216 C\n0.216234 0.864221 0.834044 C\n0.783766 0.135779 0.165956 C\n0.053371 0.698119 0.834555 C\n0.946629 0.301881 0.165445 C\n0.103408 0.066714 0.483958 Cl\n0.896592 0.933286 0.516042 Cl\n0.052720 0.721125 0.526991 Cl\n0.947280 0.278875 0.473009 Cl\n0.400653 0.562395 0.476098 Cl\n0.599347 0.437605 0.523902 Cl\n0.445716 0.222672 0.538498 Cl\n0.554284 0.777328 0.461502 Cl\n0.431652 0.897945 0.014267 Cl\n0.568348 0.102055 0.985733 Cl\n0.783669 0.949047 0.993662 Cl\n0.216331 0.050953 0.006338 Cl\n0.932345 0.601148 0.006305 Cl\n0.067655 0.398852 0.993695 Cl\n0.280215 0.556513 0.968857 Cl\n0.719785 0.443487 0.031143 Cl\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pd",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Pd-Si-Te",
"density": 1.569475682305679,
"density_atomic": 0.0709820711045198,
"volume": 4057.362591969531,
"volume_molar": 8.484030778888528,
"formula_full": "Si16 Te8 H176 Pd8 C64 Cl16",
"formula_reduced": "Si2TeH22Pd(C4Cl)2",
"formula_anonymous": "ABC2D2E8F22",
"energy": -1444.43306251,
"energy_per_atom": -5.015392578159722,
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"is_stable": null,
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"energy_uncorrected": -1434.60906251,
"band_gap": 1.7525,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.940000Z",
"spacegroup": 2
},
{
"id": "mp-1234654",
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},
{
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{
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{
"id": "mp-1216219",
"created_at": "2022-09-04T14:41:31.329110Z",
"structure_string": "Zn3 Cr1 H80 S8 N8 O56\n1.0\n9.612933 0.000000 0.000000\n-4.659365 11.822484 0.000000\n-2.445614 -5.907944 12.514727\nZn Cr H S N O\n3 1 80 8 8 56\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Cr\n0.517698 0.186436 0.078614 H\n0.017761 0.686483 0.078623 H\n0.560836 0.392111 0.578517 H\n0.060979 0.892154 0.578592 H\n0.982239 0.313517 0.921377 H\n0.482302 0.813564 0.921386 H\n0.939021 0.107846 0.421408 H\n0.439164 0.607889 0.421483 H\n0.702717 0.273212 0.169513 H\n0.202912 0.773187 0.169430 H\n0.466563 0.396359 0.669547 H\n0.966580 0.896314 0.669557 H\n0.797088 0.226813 0.830570 H\n0.297283 0.726788 0.830487 H\n0.033420 0.103686 0.330443 H\n0.533437 0.603641 0.330453 H\n0.676939 0.408651 0.410390 H\n0.182016 0.909006 0.412036 H\n0.730002 0.503052 0.912030 H\n0.230034 0.003072 0.912030 H\n0.817984 0.090994 0.587964 H\n0.323061 0.591349 0.589610 H\n0.769966 0.996928 0.087970 H\n0.269998 0.496948 0.087970 H\n0.757516 0.521135 0.378551 H\n0.263257 0.021201 0.380399 H\n0.617195 0.359191 0.880413 H\n0.117229 0.859247 0.880421 H\n0.736743 0.978799 0.619601 H\n0.242484 0.478865 0.621449 H\n0.882771 0.140753 0.119579 H\n0.382805 0.640809 0.119587 H\n0.576454 0.146915 0.178100 H\n0.076474 0.646891 0.178082 H\n0.601497 0.531293 0.678127 H\n0.101577 0.031264 0.678143 H\n0.923526 0.353109 0.821918 H\n0.423546 0.853085 0.821900 H\n0.898423 0.968736 0.321857 H\n0.398503 0.468707 0.321873 H\n0.911066 0.312470 0.559399 H\n0.411824 0.813231 0.559155 H\n0.647664 0.745925 0.059037 H\n0.147698 0.245895 0.059041 H\n0.588176 0.186769 0.440845 H\n0.088934 0.687530 0.440601 H\n0.852302 0.754105 0.940959 H\n0.352336 0.254075 0.940963 H\n0.614555 0.847646 0.401525 H\n0.115535 0.345913 0.400073 H\n0.287009 0.553934 0.901581 H\n0.786930 0.053887 0.901581 H\n0.884465 0.654087 0.599927 H\n0.385445 0.152354 0.598475 H\n0.213070 0.946113 0.098419 H\n0.712991 0.446066 0.098419 H\n0.544594 0.274495 0.207627 H\n0.044037 0.774182 0.207358 H\n0.663009 0.433168 0.707306 H\n0.163077 0.933133 0.707284 H\n0.955963 0.225818 0.792642 H\n0.455406 0.725505 0.792373 H\n0.836923 0.066867 0.292716 H\n0.336991 0.566832 0.292694 H\n0.479478 0.838198 0.311462 H\n0.979656 0.336297 0.309828 H\n0.332180 0.473400 0.811454 H\n0.832082 0.973232 0.811453 H\n0.020344 0.663703 0.690172 H\n0.520522 0.161802 0.688538 H\n0.167918 0.026768 0.188547 H\n0.667820 0.526600 0.188546 H\n0.899357 0.422655 0.645859 H\n0.399875 0.923080 0.645262 H\n0.245328 0.222159 0.145222 H\n0.745284 0.722165 0.145195 H\n0.600125 0.076920 0.354738 H\n0.100643 0.577345 0.354141 H\n0.254716 0.277835 0.854805 H\n0.754672 0.777841 0.854778 H\n0.490755 0.905199 0.132322 S\n0.990707 0.405229 0.132353 S\n0.141462 0.227027 0.632325 S\n0.641698 0.727280 0.632309 S\n0.009293 0.594771 0.867647 S\n0.509245 0.094801 0.867678 S\n0.358302 0.272720 0.367691 S\n0.858538 0.772973 0.367675 S\n0.584571 0.220726 0.158573 N\n0.084702 0.720781 0.158607 N\n0.573935 0.437912 0.658633 N\n0.073974 0.937897 0.658662 N\n0.915298 0.279219 0.841393 N\n0.415429 0.779274 0.841427 N\n0.926026 0.062103 0.341338 N\n0.426065 0.562088 0.341367 N\n0.008800 0.343663 0.383750 O\n0.508274 0.846034 0.385524 O\n0.877265 0.039465 0.885507 O\n0.377280 0.539368 0.885586 O\n0.491726 0.153966 0.614476 O\n0.991200 0.656337 0.616250 O\n0.622720 0.460632 0.114414 O\n0.122735 0.960535 0.114493 O\n0.365060 0.918740 0.068384 O\n0.865191 0.418876 0.068438 O\n0.703337 0.649452 0.568080 O\n0.203100 0.149307 0.568076 O\n0.134809 0.581124 0.931562 O\n0.634940 0.081260 0.931616 O\n0.796900 0.850693 0.431924 O\n0.296663 0.350548 0.431920 O\n0.763411 0.448120 0.385389 O\n0.273450 0.951406 0.391854 O\n0.618525 0.440447 0.891763 O\n0.118540 0.940492 0.891808 O\n0.726550 0.048594 0.608146 O\n0.236589 0.551880 0.614611 O\n0.881460 0.059508 0.108192 O\n0.381475 0.559553 0.108237 O\n0.888147 0.384557 0.569114 O\n0.386454 0.884006 0.568294 O\n0.681635 0.684160 0.068381 O\n0.181612 0.184130 0.068394 O\n0.613546 0.115994 0.431706 O\n0.111853 0.615443 0.430886 O\n0.818388 0.815870 0.931606 O\n0.318365 0.315840 0.931619 O\n0.605810 0.029362 0.224416 O\n0.105755 0.529456 0.224634 O\n0.118025 0.194726 0.724358 O\n0.618795 0.695153 0.724417 O\n0.894245 0.470544 0.775366 O\n0.394190 0.970638 0.775584 O\n0.381205 0.304847 0.275583 O\n0.881975 0.805274 0.275642 O\n0.420738 0.811465 0.175329 O\n0.920794 0.311475 0.175279 O\n0.254484 0.363462 0.675430 O\n0.754560 0.863908 0.675259 O\n0.079206 0.688525 0.824721 O\n0.579262 0.188535 0.824671 O\n0.245440 0.136092 0.324741 O\n0.745516 0.636538 0.324570 O\n0.581899 0.863966 0.064054 O\n0.081961 0.364147 0.064125 O\n0.982437 0.200426 0.564249 O\n0.483001 0.700588 0.563988 O\n0.918039 0.635853 0.935875 O\n0.418101 0.136034 0.935946 O\n0.516999 0.299412 0.436012 O\n0.017563 0.799574 0.435751 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Zn",
"Cr",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-S-Zn",
"density": 1.8603189774526925,
"density_atomic": 0.10968280988853732,
"volume": 1422.2830374106159,
"volume_molar": 5.490505546055816,
"formula_full": "Zn3 Cr1 H80 S8 N8 O56",
"formula_reduced": "Zn3CrH80S8(NO7)8",
"formula_anonymous": "AB3C8D8E56F80",
"energy": -864.01267921,
"energy_per_atom": -5.538542815448718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.6536792099998,
"band_gap": 2.8637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.160000Z",
"spacegroup": 2
}
]
}