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{
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{
"id": "mp-27604",
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"structure_string": "Mg4 Mo8 O28\n1.0\n5.792345 0.000000 0.000000\n0.000000 8.289405 0.000000\n0.000000 6.522008 14.042195\nMg Mo O\n4 8 28\ndirect\n0.127097 0.988233 0.909232 Mg\n0.627097 0.011767 0.590768 Mg\n0.872903 0.011767 0.090768 Mg\n0.372903 0.988233 0.409232 Mg\n0.363777 0.708648 0.125713 Mo\n0.136223 0.708648 0.625713 Mo\n0.636223 0.291352 0.874287 Mo\n0.863777 0.291352 0.374287 Mo\n0.626214 0.753702 0.861048 Mo\n0.126214 0.246298 0.638952 Mo\n0.373786 0.246298 0.138952 Mo\n0.873786 0.753702 0.361048 Mo\n0.679738 0.351391 0.754296 O\n0.179738 0.648609 0.745704 O\n0.320262 0.648609 0.245704 O\n0.820262 0.351391 0.254296 O\n0.867249 0.138825 0.937697 O\n0.367249 0.861175 0.562303 O\n0.132751 0.861175 0.062303 O\n0.632751 0.138825 0.437697 O\n0.371408 0.176470 0.904460 O\n0.871408 0.823530 0.595540 O\n0.628592 0.823530 0.095540 O\n0.128592 0.176470 0.404460 O\n0.111189 0.811153 0.415300 O\n0.611189 0.188847 0.084700 O\n0.888811 0.188847 0.584700 O\n0.388811 0.811153 0.915300 O\n0.884829 0.882160 0.237343 O\n0.384829 0.117840 0.262657 O\n0.115171 0.117840 0.762657 O\n0.615171 0.882160 0.737343 O\n0.628684 0.505660 0.893081 O\n0.120406 0.190223 0.095404 O\n0.379594 0.190223 0.595404 O\n0.879594 0.809777 0.904596 O\n0.871316 0.505660 0.393081 O\n0.371316 0.494340 0.106919 O\n0.128684 0.494340 0.606919 O\n0.620406 0.809777 0.404596 O\n",
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},
{
"id": "mp-1110760",
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"structure_string": "K2 Rb1 Bi1 Br6\n1.0\n0.000000 6.105941 6.105941\n6.105941 0.000000 6.105941\n6.105941 6.105941 0.000000\nK Rb Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.765613 0.234387 0.234387 Br\n0.234387 0.234387 0.765613 Br\n0.234387 0.765613 0.765613 Br\n0.234387 0.765613 0.234387 Br\n0.765613 0.234387 0.765613 Br\n0.765613 0.765613 0.234387 Br\n",
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"Rb",
"Bi",
"Br"
],
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"density_atomic": 0.02196403837295084,
"volume": 455.2896798939854,
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"formula_full": "K2 Rb1 Bi1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -32.92707918,
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},
{
"id": "mp-766473",
"created_at": "2022-09-04T14:45:54.675822Z",
"structure_string": "Ni1 H36 C12 S6 I4 O6\n1.0\n7.617045 -6.034564 0.000000\n7.617045 6.034564 0.000000\n2.836193 0.000000 9.294695\nNi H C S I O\n1 36 12 6 4 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.955723 0.197217 0.406078 H\n0.828756 0.109264 0.543364 H\n0.937831 0.299503 0.672407 H\n0.615716 0.117651 0.339752 H\n0.593922 0.044277 0.802783 H\n0.764180 0.253201 0.406580 H\n0.964136 0.479387 0.660400 H\n0.890736 0.456636 0.171244 H\n0.700497 0.327593 0.062169 H\n0.593420 0.235820 0.746799 H\n0.339600 0.035864 0.520613 H\n0.456636 0.171244 0.890736 H\n0.660248 0.384284 0.882349 H\n0.327593 0.062169 0.700497 H\n0.882349 0.660248 0.384284 H\n0.802783 0.593922 0.044277 H\n0.520613 0.339600 0.035864 H\n0.746799 0.593420 0.235820 H\n0.253201 0.406580 0.764180 H\n0.479387 0.660400 0.964136 H\n0.197217 0.406078 0.955723 H\n0.117651 0.339752 0.615716 H\n0.672407 0.937831 0.299503 H\n0.339752 0.615716 0.117651 H\n0.543364 0.828756 0.109264 H\n0.660400 0.964136 0.479387 H\n0.406580 0.764180 0.253201 H\n0.299503 0.672407 0.937831 H\n0.109264 0.543364 0.828756 H\n0.035864 0.520613 0.339600 H\n0.235820 0.746799 0.593420 H\n0.406078 0.955723 0.197217 H\n0.384284 0.882349 0.660248 H\n0.062169 0.700497 0.327593 H\n0.171244 0.890736 0.456636 H\n0.044277 0.802783 0.593922 H\n0.851498 0.162612 0.430409 C\n0.683369 0.011567 0.364704 C\n0.569591 0.148502 0.837388 C\n0.988433 0.635296 0.316631 C\n0.635296 0.316631 0.988433 C\n0.837388 0.569591 0.148502 C\n0.162612 0.430409 0.851498 C\n0.364704 0.683369 0.011567 C\n0.011567 0.364704 0.683369 C\n0.430409 0.851498 0.162612 C\n0.316631 0.988433 0.635296 C\n0.148502 0.837388 0.569591 C\n0.868195 0.031217 0.321335 S\n0.678665 0.131805 0.968783 S\n0.968783 0.678665 0.131805 S\n0.031217 0.321335 0.868195 S\n0.321335 0.868195 0.031217 S\n0.131805 0.968783 0.678665 S\n0.572412 0.572412 0.572412 I\n0.427588 0.427588 0.427588 I\n0.262540 0.262540 0.262540 I\n0.737460 0.737460 0.737460 I\n0.892345 0.113569 0.165982 O\n0.834018 0.107655 0.886431 O\n0.886431 0.834018 0.107655 O\n0.113569 0.165982 0.892345 O\n0.165982 0.892345 0.113569 O\n0.107655 0.886431 0.834018 O\n",
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"density": 2.011587135058879,
"density_atomic": 0.07607041732874102,
"volume": 854.4714526686528,
"volume_molar": 7.916534405188162,
"formula_full": "Ni1 H36 C12 S6 I4 O6",
"formula_reduced": "NiH36C12S6(I2O3)2",
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"energy": -321.88951273000004,
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"spacegroup": 148
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{
"id": "mp-600371",
"created_at": "2022-09-04T14:45:54.445727Z",
"structure_string": "H64 C24 S8 N16\n1.0\n6.364788 0.000000 0.000000\n0.000000 11.864670 0.000000\n0.000000 0.000000 15.116798\nH C S N\n64 24 8 16\ndirect\n0.267148 0.991207 0.197218 H\n0.283097 0.303098 0.137303 H\n0.369859 0.924463 0.960441 H\n0.732852 0.491207 0.302782 H\n0.232852 0.008793 0.697218 H\n0.948975 0.916477 0.785807 H\n0.216903 0.696902 0.637303 H\n0.325017 0.925934 0.607347 H\n0.449509 0.742551 0.852372 H\n0.716903 0.803098 0.362697 H\n0.050491 0.257449 0.352372 H\n0.551025 0.416477 0.785807 H\n0.856197 0.126174 0.089374 H\n0.143803 0.626174 0.410626 H\n0.948975 0.583523 0.285807 H\n0.550491 0.242551 0.647628 H\n0.051025 0.083523 0.214193 H\n0.585621 0.818677 0.258844 H\n0.767148 0.508793 0.802782 H\n0.856197 0.373826 0.589374 H\n0.949509 0.742551 0.647628 H\n0.216903 0.803098 0.137303 H\n0.643803 0.873826 0.589374 H\n0.414379 0.181323 0.741156 H\n0.767148 0.991207 0.302782 H\n0.630141 0.424463 0.539559 H\n0.643803 0.626174 0.089374 H\n0.051025 0.416477 0.714193 H\n0.551025 0.083523 0.285807 H\n0.143803 0.873826 0.910626 H\n0.914379 0.181323 0.758844 H\n0.174983 0.074066 0.107347 H\n0.783097 0.196902 0.862697 H\n0.085621 0.681323 0.741156 H\n0.356197 0.373826 0.910626 H\n0.869859 0.924463 0.539559 H\n0.085621 0.818677 0.241156 H\n0.674983 0.074066 0.392653 H\n0.716903 0.696902 0.862697 H\n0.050491 0.242551 0.852372 H\n0.130141 0.424463 0.960441 H\n0.914379 0.318677 0.258844 H\n0.356197 0.126174 0.410626 H\n0.448975 0.916477 0.714193 H\n0.449509 0.757449 0.352372 H\n0.174983 0.425934 0.607347 H\n0.283097 0.196902 0.637303 H\n0.732852 0.008793 0.802782 H\n0.869859 0.575537 0.039559 H\n0.630141 0.075537 0.039559 H\n0.550491 0.257449 0.147628 H\n0.949509 0.757449 0.147628 H\n0.825017 0.925934 0.892653 H\n0.674983 0.425934 0.892653 H\n0.267148 0.508793 0.697218 H\n0.448975 0.583523 0.214193 H\n0.783097 0.303098 0.362697 H\n0.130141 0.075537 0.460441 H\n0.232852 0.491207 0.197218 H\n0.414379 0.318677 0.241156 H\n0.369859 0.575537 0.460441 H\n0.585621 0.681323 0.758844 H\n0.325017 0.574066 0.107347 H\n0.825017 0.574066 0.392653 H\n0.689412 0.049019 0.596421 C\n0.189412 0.049019 0.903579 C\n0.064117 0.820838 0.168727 C\n0.810588 0.950981 0.096421 C\n0.626464 0.473732 0.833657 C\n0.564117 0.679162 0.831273 C\n0.310588 0.950981 0.403579 C\n0.810588 0.549019 0.596421 C\n0.373536 0.973732 0.666343 C\n0.873536 0.973732 0.833657 C\n0.064117 0.679162 0.668727 C\n0.126464 0.473732 0.666343 C\n0.935883 0.179162 0.831273 C\n0.189412 0.450981 0.403579 C\n0.435883 0.320838 0.168727 C\n0.126464 0.026268 0.166343 C\n0.435883 0.179162 0.668727 C\n0.564117 0.820838 0.331273 C\n0.310588 0.549019 0.903579 C\n0.626464 0.026268 0.333657 C\n0.373536 0.526268 0.166343 C\n0.689412 0.450981 0.096421 C\n0.935883 0.320838 0.331273 C\n0.873536 0.526268 0.333657 C\n0.357424 0.153074 0.936793 S\n0.357424 0.346926 0.436793 S\n0.857424 0.153074 0.563207 S\n0.142576 0.846926 0.436793 S\n0.642576 0.846926 0.063207 S\n0.142576 0.653074 0.936793 S\n0.642576 0.653074 0.563207 S\n0.857424 0.346926 0.063207 S\n0.510281 0.432349 0.142489 N\n0.738374 0.558922 0.076213 N\n0.489719 0.567651 0.857511 N\n0.238374 0.941078 0.923787 N\n0.010281 0.432349 0.357511 N\n0.989719 0.567651 0.642489 N\n0.238374 0.558922 0.423787 N\n0.261626 0.058922 0.423787 N\n0.510281 0.067651 0.642489 N\n0.989719 0.932349 0.142489 N\n0.761626 0.058922 0.076213 N\n0.010281 0.067651 0.857511 N\n0.489719 0.932349 0.357511 N\n0.761626 0.441078 0.576213 N\n0.738374 0.941078 0.576213 N\n0.261626 0.441078 0.923787 N\n",
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{
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"structure_string": "Mn8 H8 O16\n1.0\n6.076320 0.000000 0.000000\n0.000000 6.101868 0.000000\n0.000000 0.000000 9.001652\nMn H O\n8 8 16\ndirect\n0.718907 0.250756 0.500533 Mn\n0.281093 0.750756 0.999467 Mn\n0.218907 0.249244 0.499467 Mn\n0.781093 0.749244 0.000533 Mn\n0.499847 0.029412 0.250327 Mn\n0.999847 0.470588 0.749673 Mn\n0.500153 0.529412 0.249673 Mn\n0.000153 0.970588 0.750327 Mn\n0.544504 0.170633 0.989063 H\n0.955496 0.829367 0.489063 H\n0.074201 0.285117 0.239465 H\n0.425799 0.714883 0.739465 H\n0.455496 0.670633 0.510937 H\n0.044504 0.329367 0.010937 H\n0.925799 0.785117 0.260535 H\n0.574201 0.214883 0.760535 H\n0.470779 0.054025 0.471223 O\n0.028958 0.477232 0.970340 O\n0.471042 0.522768 0.470340 O\n0.029221 0.945975 0.971223 O\n0.695911 0.277135 0.278569 O\n0.274629 0.727871 0.777595 O\n0.225371 0.272129 0.277595 O\n0.804089 0.722865 0.778569 O\n0.529221 0.554025 0.028777 O\n0.971042 0.977232 0.529660 O\n0.528958 0.022768 0.029660 O\n0.970779 0.445975 0.528777 O\n0.774629 0.772129 0.222405 O\n0.195911 0.222865 0.721431 O\n0.304089 0.777135 0.221431 O\n0.725371 0.227871 0.722405 O\n",
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{
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"structure_string": "Zn4 Mo4 As4 O20\n1.0\n6.650261 0.000000 0.000000\n0.000000 7.899624 0.000000\n0.000000 0.015400 8.566706\nZn Mo As O\n4 4 4 20\ndirect\n0.248256 0.966713 0.812527 Zn\n0.748470 0.516612 0.309516 Zn\n0.248470 0.483388 0.690484 Zn\n0.748257 0.033287 0.187473 Zn\n0.499992 0.000846 0.500805 Mo\n0.498385 0.500231 0.999653 Mo\n0.998385 0.499769 0.000347 Mo\n0.999992 0.999154 0.499195 Mo\n0.747395 0.363230 0.664039 As\n0.253045 0.138508 0.164209 As\n0.753045 0.861492 0.835791 As\n0.247395 0.636770 0.335961 As\n0.749986 0.165433 0.573836 O\n0.248959 0.333946 0.068458 O\n0.748959 0.666054 0.931542 O\n0.249986 0.834567 0.426164 O\n0.742259 0.521755 0.529305 O\n0.267299 0.976883 0.033717 O\n0.767299 0.023117 0.966283 O\n0.242259 0.478245 0.470695 O\n0.963672 0.377254 0.773794 O\n0.036513 0.128296 0.274037 O\n0.536513 0.871704 0.725963 O\n0.463672 0.622746 0.226206 O\n0.531794 0.374602 0.775071 O\n0.466342 0.134532 0.278534 O\n0.966342 0.865468 0.721466 O\n0.031794 0.625398 0.224929 O\n0.248816 0.098251 0.622609 O\n0.748653 0.392296 0.117757 O\n0.248653 0.607704 0.882243 O\n0.748816 0.901749 0.377391 O\n",
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{
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}