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{
"id": "mp-11531",
"created_at": "2022-09-04T14:41:33.393263Z",
"structure_string": "V1 Ni2\n1.0\n-1.260755 1.787756 3.796610\n1.260755 -1.787756 3.796610\n1.260755 1.787756 -3.796610\nV Ni\n1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.667890 0.667890 0.000000 Ni\n0.332110 0.332110 0.000000 Ni\n",
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{
"id": "mp-556297",
"created_at": "2022-09-04T14:41:24.884013Z",
"structure_string": "Fe8 S24 N16 Cl32\n1.0\n11.835256 0.000000 0.000000\n0.000000 12.661526 0.000000\n0.000000 3.006112 14.095576\nFe S N Cl\n8 24 16 32\ndirect\n0.647314 0.033296 0.264612 Fe\n0.197114 0.553983 0.232360 Fe\n0.802886 0.446017 0.767640 Fe\n0.697114 0.446017 0.267640 Fe\n0.147314 0.966704 0.235388 Fe\n0.852686 0.033296 0.764612 Fe\n0.302886 0.553983 0.732360 Fe\n0.352686 0.966704 0.735388 Fe\n0.469363 0.738085 0.070458 S\n0.530637 0.261915 0.929542 S\n0.018794 0.771153 0.948622 S\n0.856731 0.870099 0.483080 S\n0.873370 0.715245 0.433228 S\n0.842369 0.639889 0.031935 S\n0.356731 0.129901 0.016920 S\n0.969363 0.261915 0.429542 S\n0.143959 0.203340 0.919459 S\n0.856041 0.796660 0.080541 S\n0.356041 0.203340 0.419459 S\n0.981206 0.228847 0.051378 S\n0.373370 0.284755 0.066772 S\n0.030637 0.738085 0.570458 S\n0.657631 0.639889 0.531935 S\n0.157631 0.360111 0.968065 S\n0.643959 0.796660 0.580541 S\n0.626630 0.715245 0.933229 S\n0.643269 0.870099 0.983080 S\n0.143269 0.129901 0.516920 S\n0.342369 0.360111 0.468065 S\n0.518794 0.228847 0.551378 S\n0.481206 0.771153 0.448622 S\n0.126630 0.284755 0.566771 S\n0.949779 0.661906 0.963544 N\n0.039860 0.153348 0.443746 N\n0.020120 0.328085 0.501505 N\n0.463681 0.160544 0.482582 N\n0.460140 0.153348 0.943746 N\n0.550221 0.661906 0.463544 N\n0.520120 0.671915 0.998495 N\n0.050221 0.338094 0.036456 N\n0.449779 0.338094 0.536456 N\n0.479880 0.328085 0.001505 N\n0.979880 0.671915 0.498495 N\n0.539860 0.846652 0.056254 N\n0.536319 0.839456 0.517418 N\n0.963681 0.839456 0.017418 N\n0.036319 0.160544 0.982582 N\n0.960140 0.846652 0.556254 N\n0.197318 0.142437 0.188358 Cl\n0.037348 0.033818 0.777223 Cl\n0.774025 0.120988 0.863250 Cl\n0.686045 0.623590 0.200436 Cl\n0.833994 0.377209 0.196882 Cl\n0.813955 0.623590 0.700436 Cl\n0.237710 0.568263 0.080341 Cl\n0.166006 0.622791 0.803118 Cl\n0.532785 0.372724 0.250349 Cl\n0.805511 0.093599 0.615377 Cl\n0.305511 0.906401 0.884623 Cl\n0.467215 0.627276 0.749651 Cl\n0.194489 0.906401 0.384623 Cl\n0.302682 0.142437 0.688358 Cl\n0.725975 0.120988 0.363250 Cl\n0.462652 0.033818 0.277223 Cl\n0.737710 0.431737 0.419659 Cl\n0.666006 0.377209 0.696882 Cl\n0.762290 0.431737 0.919659 Cl\n0.694489 0.093599 0.115377 Cl\n0.225975 0.879012 0.136750 Cl\n0.262290 0.568263 0.580341 Cl\n0.537348 0.966182 0.722777 Cl\n0.962652 0.966182 0.222777 Cl\n0.333994 0.622791 0.303118 Cl\n0.313955 0.376410 0.799564 Cl\n0.967215 0.372724 0.750349 Cl\n0.697318 0.857563 0.311642 Cl\n0.186045 0.376410 0.299564 Cl\n0.802682 0.857563 0.811642 Cl\n0.032785 0.627276 0.249651 Cl\n0.274025 0.879012 0.636750 Cl\n",
"nsites": 80,
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"elements": [
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"S",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-S",
"density": 2.024262560596812,
"density_atomic": 0.03787419859147572,
"volume": 2112.2559149807453,
"volume_molar": 15.900378051445802,
"formula_full": "Fe8 S24 N16 Cl32",
"formula_reduced": "FeS3(NCl2)2",
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"energy": -398.17472297,
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"updated_at": "2021-11-28T01:35:19.604000Z",
"spacegroup": 14
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{
"id": "mp-729142",
"created_at": "2022-09-04T14:41:24.889911Z",
"structure_string": "Ca8 C16 O40\n1.0\n14.801107 0.000000 0.000000\n0.000000 6.305524 0.000000\n0.000000 2.886864 9.500732\nCa C O\n8 16 40\ndirect\n0.624773 0.997350 0.438547 Ca\n0.124773 0.002650 0.061453 Ca\n0.375227 0.002650 0.561453 Ca\n0.875227 0.997350 0.938547 Ca\n0.624954 0.015236 0.058740 Ca\n0.124954 0.984764 0.441260 Ca\n0.375046 0.984764 0.941260 Ca\n0.875046 0.015236 0.558740 Ca\n0.821953 0.013863 0.247780 C\n0.321953 0.986137 0.252220 C\n0.178047 0.986137 0.752220 C\n0.678047 0.013863 0.747780 C\n0.927835 0.004382 0.250062 C\n0.427835 0.995618 0.249938 C\n0.072165 0.995618 0.749938 C\n0.572165 0.004382 0.750062 C\n0.624713 0.550840 0.317732 C\n0.124713 0.449160 0.182268 C\n0.375287 0.449160 0.682268 C\n0.875287 0.550840 0.817732 C\n0.624177 0.467327 0.181566 C\n0.124177 0.532673 0.318434 C\n0.375823 0.532673 0.818434 C\n0.875823 0.467327 0.681566 C\n0.783182 0.023482 0.359667 O\n0.283182 0.976518 0.140333 O\n0.216818 0.976518 0.640333 O\n0.716818 0.023482 0.859667 O\n0.967309 0.008832 0.362344 O\n0.467309 0.991168 0.137656 O\n0.032691 0.991168 0.637656 O\n0.532691 0.008832 0.862344 O\n0.782968 0.008921 0.134922 O\n0.282968 0.991079 0.365078 O\n0.217032 0.991079 0.865078 O\n0.717032 0.008921 0.634922 O\n0.966249 0.992222 0.138144 O\n0.466249 0.007778 0.361856 O\n0.033751 0.007778 0.861856 O\n0.533751 0.992222 0.638144 O\n0.622378 0.402674 0.434561 O\n0.122378 0.597326 0.065439 O\n0.377622 0.597326 0.565439 O\n0.877622 0.402674 0.934561 O\n0.627646 0.757910 0.296282 O\n0.127646 0.242090 0.203718 O\n0.372354 0.242090 0.703718 O\n0.872354 0.757910 0.796282 O\n0.624552 0.260356 0.202948 O\n0.124552 0.739644 0.297052 O\n0.375448 0.739644 0.797052 O\n0.875448 0.260356 0.702948 O\n0.623505 0.615751 0.064693 O\n0.123505 0.384249 0.435307 O\n0.376495 0.384249 0.935307 O\n0.876495 0.615751 0.564693 O\n0.898507 0.412450 0.391235 O\n0.398507 0.587550 0.108765 O\n0.101493 0.587550 0.608765 O\n0.601493 0.412450 0.891235 O\n0.854822 0.594691 0.107888 O\n0.354822 0.405309 0.392112 O\n0.145178 0.405309 0.892112 O\n0.645178 0.594691 0.607888 O\n",
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"density": 2.158836571203087,
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"volume": 886.6913030774697,
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"formula_full": "Ca8 C16 O40",
"formula_reduced": "CaC2O5",
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"energy": -472.98014565,
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},
{
"id": "mp-1234241",
"created_at": "2022-09-04T14:41:24.893799Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n10.585418 0.101835 -0.084613\n-5.194635 9.628249 -0.512580\n-0.069124 -0.473083 8.105794\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.686305 0.345481 0.462171 Ba\n0.327154 0.670774 0.516462 Ba\n0.001613 0.234335 0.171229 Ba\n0.309420 0.646938 0.013343 Ba\n0.718906 0.707834 0.276025 Ba\n0.258356 0.986678 0.289496 Ba\n0.761409 0.040455 0.631025 Ba\n0.985951 0.741954 0.772291 Ba\n0.694939 0.310336 0.976841 Ba\n0.280587 0.269106 0.737355 Ba\n0.654202 0.923575 0.958936 Mg\n0.968052 0.591942 0.251585 As\n0.597079 0.632554 0.772531 As\n0.365816 0.954247 0.795674 As\n0.405193 0.374533 0.247762 As\n0.042985 0.410101 0.720575 As\n0.603659 0.011863 0.241994 As\n0.963031 0.938664 0.089170 Cl\n0.021545 0.995115 0.554517 Cl\n0.622211 0.729296 0.967999 O\n0.391804 0.528100 0.271359 O\n0.381392 0.288895 0.423464 O\n0.413106 0.543722 0.744247 O\n0.105920 0.354798 0.552248 O\n0.669812 0.521371 0.763696 O\n0.859291 0.341479 0.705589 O\n0.120691 0.590342 0.745701 O\n0.584117 0.432549 0.207746 O\n0.784927 0.113073 0.943001 O\n0.109059 0.374222 0.897168 O\n0.903582 0.414633 0.238779 O\n0.480987 0.878579 0.804142 O\n0.894106 0.622939 0.080823 O\n0.897709 0.632412 0.428164 O\n0.458320 0.130691 0.785927 O\n0.285912 0.262816 0.090790 O\n0.767022 0.131668 0.353479 O\n0.152917 0.681566 0.261800 O\n0.261904 0.897093 0.962113 O\n0.506626 0.900622 0.390292 O\n0.252854 0.878706 0.619706 O\n0.671353 0.751681 0.631954 O\n0.528174 0.124763 0.225832 O\n",
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{
"id": "mp-1198661",
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"structure_string": "Cr4 P8 H56 C36 O16\n1.0\n8.966092 0.000000 0.000000\n0.000000 12.253589 0.000000\n-6.590422 0.000000 14.322911\nCr P H C O\n4 8 56 36 16\ndirect\n0.158849 0.799792 0.744955 Cr\n0.158849 0.700208 0.244956 Cr\n0.841151 0.200208 0.255045 Cr\n0.841151 0.299792 0.755045 Cr\n0.978105 0.737282 0.590377 P\n0.978105 0.762718 0.090377 P\n0.021895 0.262718 0.409623 P\n0.021895 0.237282 0.909623 P\n0.316423 0.760618 0.655578 P\n0.316423 0.739382 0.155578 P\n0.683577 0.239382 0.344422 P\n0.683577 0.260618 0.844422 P\n0.795411 0.593443 0.594734 H\n0.795411 0.906557 0.094734 H\n0.204589 0.406557 0.405266 H\n0.204589 0.093443 0.905266 H\n0.984244 0.538462 0.602891 H\n0.984244 0.961538 0.102891 H\n0.015756 0.461538 0.397109 H\n0.015756 0.038462 0.897109 H\n0.830934 0.582296 0.492115 H\n0.830934 0.917704 0.992115 H\n0.169066 0.417704 0.507885 H\n0.169066 0.082296 0.007885 H\n0.759436 0.786150 0.437944 H\n0.759436 0.713850 0.937944 H\n0.240564 0.213850 0.562056 H\n0.240564 0.286150 0.062056 H\n0.844616 0.904068 0.509061 H\n0.844616 0.595932 0.009061 H\n0.155384 0.095932 0.490939 H\n0.155384 0.404068 0.990939 H\n0.707437 0.817724 0.532884 H\n0.707437 0.682276 0.032884 H\n0.292563 0.182276 0.467116 H\n0.292563 0.317724 0.967116 H\n0.118248 0.805014 0.495203 H\n0.118248 0.694986 0.995203 H\n0.881752 0.194986 0.504797 H\n0.881752 0.305014 0.004797 H\n0.142135 0.661074 0.508394 H\n0.142135 0.838926 0.008394 H\n0.857865 0.338926 0.491606 H\n0.857865 0.161074 0.991606 H\n0.476266 0.621418 0.617020 H\n0.476266 0.878582 0.117020 H\n0.523734 0.378582 0.382980 H\n0.523734 0.121418 0.882980 H\n0.369409 0.565418 0.680516 H\n0.369409 0.934582 0.180516 H\n0.630591 0.434582 0.319484 H\n0.630591 0.065418 0.819484 H\n0.550454 0.643753 0.739923 H\n0.550454 0.856247 0.239923 H\n0.449546 0.356247 0.260077 H\n0.449546 0.143753 0.760077 H\n0.561862 0.869962 0.691316 H\n0.561862 0.630038 0.191316 H\n0.438138 0.130038 0.308684 H\n0.438138 0.369962 0.808684 H\n0.383337 0.940555 0.613804 H\n0.383337 0.559445 0.113804 H\n0.616663 0.059445 0.386196 H\n0.616663 0.440555 0.886196 H\n0.469561 0.834541 0.570604 H\n0.469561 0.665459 0.070604 H\n0.530439 0.165459 0.429396 H\n0.530439 0.334541 0.929396 H\n0.325889 0.847286 0.856620 C\n0.325889 0.652714 0.356620 C\n0.674111 0.152714 0.143380 C\n0.674111 0.347286 0.643380 C\n0.136639 0.944527 0.700601 C\n0.136639 0.555473 0.200601 C\n0.863361 0.055473 0.299399 C\n0.863361 0.444527 0.799399 C\n0.201815 0.658738 0.799038 C\n0.201815 0.841262 0.299038 C\n0.798185 0.341262 0.200962 C\n0.798185 0.158738 0.700962 C\n0.991510 0.821057 0.784390 C\n0.991510 0.678943 0.284390 C\n0.008490 0.178943 0.215610 C\n0.008490 0.321057 0.715610 C\n0.889291 0.599751 0.567398 C\n0.889291 0.900249 0.067398 C\n0.110709 0.400249 0.432602 C\n0.110709 0.099751 0.932602 C\n0.806440 0.819063 0.509209 C\n0.806440 0.680937 0.009209 C\n0.193560 0.180937 0.490791 C\n0.193560 0.319063 0.990791 C\n0.136231 0.736916 0.543766 C\n0.136231 0.763084 0.043766 C\n0.863769 0.263084 0.456234 C\n0.863769 0.236916 0.956234 C\n0.439605 0.636052 0.674431 C\n0.439605 0.863948 0.174431 C\n0.560395 0.363948 0.325569 C\n0.560395 0.136052 0.825569 C\n0.444374 0.860754 0.630018 C\n0.444374 0.639246 0.130018 C\n0.555626 0.139246 0.369982 C\n0.555626 0.360754 0.869982 C\n0.429190 0.876072 0.928433 O\n0.429190 0.623928 0.428433 O\n0.570810 0.123928 0.071567 O\n0.570810 0.376072 0.571567 O\n0.128302 0.035253 0.675903 O\n0.128302 0.464747 0.175903 O\n0.871698 0.964747 0.324097 O\n0.871698 0.535253 0.824097 O\n0.236589 0.575361 0.838378 O\n0.236589 0.924639 0.338378 O\n0.763411 0.424639 0.161622 O\n0.763411 0.075361 0.661622 O\n0.885761 0.835257 0.808866 O\n0.885761 0.664743 0.308866 O\n0.114239 0.164743 0.191134 O\n0.114239 0.335257 0.691134 O\n",
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},
{
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