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{
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{
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"formula_full": "Fe2 Si12 H108 C40",
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},
{
"id": "mp-697313",
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"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 O\n0.499833 0.783156 0.504850 O\n0.122873 0.022946 0.156283 O\n0.007122 0.505921 0.786770 O\n0.792915 0.147438 0.638353 O\n0.290515 0.777891 0.790005 O\n0.492453 0.847068 0.636687 O\n0.867530 0.408821 0.838399 O\n0.429345 0.958959 0.838592 O\n0.163850 0.678881 0.849632 O\n0.658626 0.846440 0.680229 O\n0.492138 0.846799 0.854513 O\n0.120537 0.598001 0.965046 O\n0.376647 0.843967 0.977230 O\n0.007386 0.360389 0.853868 O\n0.846670 0.022724 0.687981 O\n0.007020 0.145113 0.853804 O\n0.209050 0.496208 0.986050 O\n0.708837 0.847446 0.856321 O\n0.378649 0.034525 0.401819 O\n0.013194 0.013716 0.789607 O\n0.290768 0.014416 0.503496 O\n0.134126 0.321529 0.978000 O\n0.667884 0.845362 0.980679 O\n0.492511 0.146612 0.638529 O\n0.777461 0.778986 0.990943 O\n0.365243 0.022565 0.677993 O\n0.666361 0.323672 0.687583 O\n0.943523 0.843790 0.966982 O\n0.132982 0.032370 0.976803 O\n0.776393 0.499263 0.788404 O\n0.707263 0.361728 0.852373 O\n0.494242 0.146968 0.855026 O\n0.490053 0.212952 0.987458 O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
"nsites": 161,
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"elements": [
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],
"chemical_system": "Al-Cd-O-Si-Tl",
"density": 2.358730911117441,
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},
{
"id": "mp-707302",
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0.859706 0.214171 Al\n0.789236 0.604992 0.138793 Al\n0.858681 0.396919 0.030432 Al\n0.858254 0.029945 0.216103 Al\n0.215552 0.859541 0.029602 Al\n0.215858 0.028910 0.395427 Al\n0.029829 0.396291 0.214741 Al\n0.395870 0.214157 0.029738 Al\n0.998182 0.998961 0.007497 Cd\n0.994078 0.502012 0.002776 Cd\n0.502366 0.992746 0.002486 Cd\n0.999501 0.998833 0.494532 Cd\n0.167502 0.775458 0.777094 Cd\n0.779218 0.156762 0.780108 Cd\n0.215201 0.216080 0.854137 Cd\n0.789328 0.604158 0.963830 Si\n0.604900 0.964180 0.789205 Si\n0.964819 0.789135 0.604449 Si\n0.141920 0.788796 0.964861 Si\n0.966366 0.138583 0.789237 Si\n0.603603 0.140843 0.965999 Si\n0.140967 0.604691 0.788059 Si\n0.397004 0.210873 0.856467 Si\n0.142754 0.965751 0.603392 Si\n0.035365 0.399207 0.855266 Si\n0.788717 0.140162 0.603987 Si\n0.789721 0.964849 0.141256 Si\n0.210149 0.036462 0.856727 Si\n0.210911 0.854879 0.397631 Si\n0.964910 0.603827 0.141237 Si\n0.852996 0.036676 0.399845 Si\n0.603981 0.788856 0.141817 Si\n0.854337 0.398743 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0.680968 O\n0.318240 0.310309 0.844222 O\n0.036499 0.599080 0.840627 O\n0.594061 0.026797 0.843023 O\n0.850975 0.152418 0.641918 O\n0.157753 0.853903 0.640538 O\n0.216312 0.506060 0.777832 O\n0.495186 0.214493 0.775332 O\n0.968969 0.957519 0.163308 O\n0.776167 0.002977 0.214869 O\n0.218222 0.998196 0.505934 O\n0.156671 0.683092 0.687996 O\n0.688042 0.155397 0.682788 O\n0.146211 0.357888 0.849531 O\n0.356948 0.147010 0.849987 O\n0.017878 0.497860 0.775063 O\n0.841069 0.035788 0.597450 O\n0.027348 0.842544 0.595091 O\n0.028285 0.320222 0.841515 O\n0.309688 0.028243 0.843573 O\n0.851164 0.857025 0.157342 O\n0.779621 0.217852 0.506910 O\n0.218536 0.775554 0.496933 O\n0.145712 0.146656 0.849882 O\n0.687521 0.981590 0.150537 O\n0.981967 0.680248 0.149988 O\n0.969725 0.161621 0.412319 O\n0.161889 0.957520 0.411649 O\n0.004026 0.505793 0.214708 O\n0.633447 0.851428 0.158171 O\n0.857021 0.633472 0.158690 O\n0.311938 0.842369 0.321065 O\n0.841393 0.322093 0.312317 O\n0.774015 0.011948 0.499655 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O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
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],
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"formula_full": "Rb10 Al24 Cd7 Si24 O96",
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"updated_at": "2021-11-28T01:37:43.335000Z",
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},
{
"id": "mp-693682",
"created_at": "2022-09-04T14:43:17.448671Z",
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Zr\n0.657574 0.172025 0.012876 Zr\n0.545261 0.036066 0.388449 Zr\n0.576531 0.091611 0.235052 Zr\n0.906917 0.419276 0.262234 Zr\n0.793982 0.284963 0.639566 Zr\n0.835006 0.334090 0.487101 Zr\n0.154629 0.666525 0.512825 Zr\n0.045793 0.534254 0.889733 Zr\n0.085128 0.583822 0.737177 Zr\n0.404575 0.916258 0.763175 Zr\n0.958827 0.458524 0.112028 Sc\n0.222422 0.702430 0.360508 Sc\n0.474182 0.950364 0.610035 Sc\n0.340868 0.827295 0.986908 Sc\n0.724358 0.198074 0.861024 Sc\n0.308619 0.517208 0.058883 Si\n0.232527 0.141555 0.186529 Si\n0.651506 0.432017 0.184490 Si\n0.559048 0.770440 0.309737 Si\n0.482531 0.398570 0.436811 Si\n0.903986 0.681140 0.432186 Si\n0.813578 0.020959 0.561228 Si\n0.732177 0.648320 0.687058 Si\n0.154371 0.930404 0.682438 Si\n0.063791 0.269819 0.811535 Si\n0.982828 0.891003 0.938721 Si\n0.398289 0.182612 0.934127 Si\n0.604404 0.814557 0.063370 P\n0.019366 0.105143 0.062261 P\n0.939331 0.726713 0.189603 P\n0.852933 0.065193 0.313859 P\n0.263037 0.359286 0.313287 P\n0.186669 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0.154109 O\n0.648080 0.778924 0.646283 O\n0.783125 0.907157 0.193975 O\n0.715210 0.847701 0.428918 O\n0.880486 0.513628 0.446755 O\n0.955935 0.619689 0.234020 O\n0.637878 0.016836 0.572942 O\n0.759478 0.050984 0.278422 O\n0.088207 0.367352 0.312454 O\n0.745724 0.081072 0.358457 O\n0.026457 0.646044 0.387375 O\n0.674186 0.371461 0.439701 O\n0.988550 0.716161 0.470455 O\n0.096424 0.752769 0.179762 O\n0.796657 0.135901 0.514142 O\n0.877402 0.224378 0.305422 O\n0.880381 0.771692 0.772608 O\n0.028508 0.906022 0.315080 O\n0.988839 0.837499 0.558152 O\n0.101934 0.990777 0.103615 O\n0.848504 0.115173 0.596625 O\n0.238968 0.539155 0.311005 O\n0.745699 0.463843 0.683234 O\n0.143651 0.902926 0.402517 O\n0.892835 0.017948 0.897467 O\n0.036345 0.155116 0.444732 O\n0.965529 0.097492 0.679534 O\n0.110784 0.226130 0.230865 O\n0.129984 0.763192 0.696840 O\n0.218274 0.858467 0.480834 O\n0.888955 0.263812 0.823359 O\n0.010731 0.300045 0.529319 O\n0.336957 0.616997 0.561414 O\n0.986389 0.343056 0.609137 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"elements": [
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"updated_at": "2021-11-28T01:36:10.662000Z",
"spacegroup": 1
},
{
"id": "mp-721330",
"created_at": "2022-09-04T14:45:33.056227Z",
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0.782948 0.964153 Al\n0.782578 0.147907 0.963782 Al\n0.780389 0.965058 0.599509 Al\n0.967930 0.778212 0.598115 Al\n0.603254 0.961388 0.782040 Al\n0.962279 0.600752 0.781193 Al\n0.599389 0.778242 0.969619 Al\n0.777550 0.600065 0.969374 Al\n0.391685 0.210221 0.034761 Si\n0.212136 0.392167 0.034915 Si\n0.396232 0.034293 0.212854 Si\n0.033745 0.399473 0.210069 Si\n0.036523 0.216695 0.386856 Si\n0.214870 0.038241 0.387216 Si\n0.867296 0.205568 0.036113 Si\n0.204701 0.867765 0.037407 Si\n0.388433 0.863458 0.040742 Si\n0.860709 0.389649 0.038602 Si\n0.030032 0.857345 0.214200 Si\n0.856640 0.032044 0.214131 Si\n0.036097 0.859241 0.386909 Si\n0.860581 0.033349 0.388616 Si\n0.602267 0.787012 0.144782 Si\n0.780994 0.606026 0.147010 Si\n0.396364 0.855245 0.218530 Si\n0.214529 0.858556 0.392274 Si\n0.856598 0.212855 0.395466 Si\n0.603734 0.966681 0.144383 Si\n0.964676 0.605515 0.143787 Si\n0.033648 0.208966 0.865245 Si\n0.209245 0.033247 0.865221 Si\n0.783682 0.964223 0.144531 Si\n0.963151 0.784823 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O\n0.663457 0.664586 0.979713 O\n0.968213 0.386884 0.973254 O\n0.386898 0.968379 0.974137 O\n",
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"elements": [
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],
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"formula_full": "Rb14 Na3 Al17 Si31 O96",
"formula_reduced": "Rb14Na3Al17Si31O96",
"formula_anonymous": "A3B14C17D31E96",
"energy": -1225.4423518,
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"updated_at": "2021-11-28T01:37:04.289000Z",
"spacegroup": 1
},
{
"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
"structure_string": "Co4 Mo4 H96 N24 Cl4 O28\n1.0\n8.537980 0.000000 0.000000\n0.000000 8.846672 0.000000\n0.000000 0.000000 18.699070\nCo Mo H N Cl O\n4 4 96 24 4 28\ndirect\n0.178535 0.750000 0.332416 Co\n0.321465 0.750000 0.832416 Co\n0.821465 0.250000 0.667584 Co\n0.678535 0.250000 0.167584 Co\n0.392172 0.750000 0.098821 Mo\n0.107828 0.750000 0.598821 Mo\n0.607828 0.250000 0.901179 Mo\n0.892172 0.250000 0.401179 Mo\n0.138476 0.501444 0.396719 H\n0.361524 0.998556 0.896719 H\n0.861524 0.001444 0.603281 H\n0.638476 0.498556 0.103281 H\n0.861524 0.498556 0.603281 H\n0.638476 0.001444 0.103281 H\n0.138476 0.998556 0.396719 H\n0.361524 0.501444 0.896719 H\n0.189458 0.632017 0.455710 H\n0.310542 0.867983 0.955710 H\n0.810542 0.132017 0.544290 H\n0.689458 0.367983 0.044290 H\n0.810542 0.367983 0.544290 H\n0.689458 0.132017 0.044290 H\n0.189458 0.867983 0.455710 H\n0.310542 0.632017 0.955710 H\n0.326612 0.551593 0.406102 H\n0.173388 0.948407 0.906102 H\n0.673388 0.051593 0.593898 H\n0.826612 0.448407 0.093898 H\n0.673388 0.448407 0.593898 H\n0.826612 0.051593 0.093898 H\n0.326612 0.948407 0.406102 H\n0.173388 0.551593 0.906102 H\n0.424923 0.750000 0.252836 H\n0.075077 0.750000 0.752836 H\n0.575077 0.250000 0.747164 H\n0.924923 0.250000 0.247164 H\n0.462053 0.657495 0.328446 H\n0.037947 0.842505 0.828446 H\n0.537947 0.157495 0.671554 H\n0.962053 0.342505 0.171554 H\n0.537947 0.342505 0.671554 H\n0.962053 0.157495 0.171554 H\n0.462053 0.842505 0.328446 H\n0.037947 0.657495 0.828446 H\n0.885633 0.750000 0.310251 H\n0.614367 0.750000 0.810251 H\n0.114367 0.250000 0.689749 H\n0.385633 0.250000 0.189749 H\n0.918969 0.844657 0.384806 H\n0.581031 0.655343 0.884806 H\n0.081031 0.344657 0.615194 H\n0.418969 0.155343 0.115194 H\n0.081031 0.155343 0.615194 H\n0.418969 0.344657 0.115194 H\n0.918969 0.655343 0.384806 H\n0.581031 0.844657 0.884806 H\n0.043291 0.626780 0.228778 H\n0.456709 0.873220 0.728778 H\n0.956709 0.126780 0.771222 H\n0.543291 0.373220 0.271222 H\n0.956709 0.373220 0.771222 H\n0.543291 0.126780 0.271222 H\n0.043291 0.873220 0.228778 H\n0.456709 0.626780 0.728778 H\n0.108021 0.492815 0.283384 H\n0.391979 0.007185 0.783384 H\n0.891979 0.992815 0.716616 H\n0.608021 0.507185 0.216616 H\n0.891979 0.507185 0.716616 H\n0.608021 0.992815 0.216616 H\n0.108021 0.007185 0.283384 H\n0.391979 0.492815 0.783384 H\n0.231502 0.573936 0.225441 H\n0.268498 0.926064 0.725441 H\n0.768498 0.073936 0.774559 H\n0.731502 0.426064 0.274559 H\n0.768498 0.426064 0.774559 H\n0.731502 0.073936 0.274559 H\n0.231502 0.926064 0.225441 H\n0.268498 0.573936 0.725441 H\n0.711642 0.750000 0.012538 H\n0.788358 0.750000 0.512538 H\n0.288358 0.250000 0.987462 H\n0.211642 0.250000 0.487462 H\n0.869089 0.750000 0.055280 H\n0.630911 0.750000 0.555280 H\n0.130911 0.250000 0.944720 H\n0.369089 0.250000 0.444720 H\n0.589415 0.437618 0.418542 H\n0.910585 0.062382 0.918542 H\n0.410585 0.937618 0.581458 H\n0.089415 0.562382 0.081458 H\n0.410585 0.562382 0.581458 H\n0.089415 0.937618 0.081458 H\n0.589415 0.062382 0.418542 H\n0.910585 0.437618 0.918542 H\n0.589534 0.605667 0.447787 H\n0.910466 0.894333 0.947787 H\n0.410466 0.105667 0.552213 H\n0.089534 0.394333 0.052213 H\n0.410466 0.394333 0.552213 H\n0.089534 0.105667 0.052213 H\n0.589534 0.894333 0.447787 H\n0.910466 0.605667 0.947787 H\n0.212193 0.591257 0.405440 N\n0.287807 0.908743 0.905440 N\n0.787807 0.091257 0.594560 N\n0.712193 0.408743 0.094560 N\n0.787807 0.408743 0.594560 N\n0.712193 0.091257 0.094560 N\n0.212193 0.908743 0.405440 N\n0.287807 0.591257 0.905440 N\n0.405588 0.750000 0.307042 N\n0.094412 0.750000 0.807042 N\n0.594412 0.250000 0.692958 N\n0.905588 0.250000 0.192958 N\n0.950748 0.750000 0.356762 N\n0.549252 0.750000 0.856762 N\n0.049252 0.250000 0.643238 N\n0.450748 0.250000 0.143238 N\n0.138349 0.593029 0.259337 N\n0.361651 0.906971 0.759337 N\n0.861651 0.093029 0.740663 N\n0.638349 0.406971 0.240663 N\n0.861651 0.406971 0.740663 N\n0.638349 0.093029 0.240663 N\n0.138349 0.906971 0.259337 N\n0.361651 0.593029 0.759337 N\n0.831244 0.750000 0.186352 Cl\n0.668756 0.750000 0.686352 Cl\n0.168756 0.250000 0.813648 Cl\n0.331244 0.250000 0.313648 Cl\n0.417167 0.914860 0.153826 O\n0.082833 0.585140 0.653826 O\n0.582833 0.414860 0.846174 O\n0.917167 0.085140 0.346174 O\n0.582833 0.085140 0.846174 O\n0.917167 0.414860 0.346174 O\n0.417167 0.585140 0.153826 O\n0.082833 0.914860 0.653826 O\n0.526615 0.750000 0.024595 O\n0.973385 0.750000 0.524595 O\n0.473385 0.250000 0.975405 O\n0.026615 0.250000 0.475405 O\n0.197326 0.750000 0.061887 O\n0.302674 0.750000 0.561887 O\n0.802674 0.250000 0.938113 O\n0.697326 0.250000 0.438113 O\n0.829427 0.750000 0.006016 O\n0.670573 0.750000 0.506016 O\n0.170573 0.250000 0.993984 O\n0.329427 0.250000 0.493984 O\n0.543900 0.538629 0.410715 O\n0.956100 0.961371 0.910715 O\n0.456100 0.038629 0.589285 O\n0.043900 0.461371 0.089285 O\n0.456100 0.461371 0.589285 O\n0.043900 0.038629 0.089285 O\n0.543900 0.961371 0.410715 O\n0.956100 0.538629 0.910715 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Co",
"Mo",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-Mo-N-O",
"density": 1.9307364401898082,
"density_atomic": 0.1132830456081333,
"volume": 1412.3914054488714,
"volume_molar": 5.316012407392084,
"formula_full": "Co4 Mo4 H96 N24 Cl4 O28",
"formula_reduced": "CoMoH24N6ClO7",
"formula_anonymous": "ABCD6E7F24",
"energy": -885.7648146400002,
"energy_per_atom": -5.536030091500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.04881464,
"band_gap": 3.4214,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0823182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.232000Z",
"spacegroup": 62
}
]
}