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{
"id": "mp-1202508",
"created_at": "2022-09-04T14:39:38.899364Z",
"structure_string": "Co4 Re12 H60 N20 O60\n1.0\n8.132458 0.000000 0.000000\n0.000000 13.349064 0.000000\n-7.973650 0.000000 17.822779\nCo Re H N O\n4 12 60 20 60\ndirect\n0.510908 0.249535 0.640309 Co\n0.510908 0.250465 0.140309 Co\n0.489092 0.750465 0.359691 Co\n0.489092 0.749535 0.859691 Co\n0.806503 0.338874 0.937108 Re\n0.806503 0.161126 0.437108 Re\n0.193497 0.661126 0.062892 Re\n0.193497 0.838874 0.562892 Re\n0.210549 0.368284 0.834484 Re\n0.210549 0.131716 0.334484 Re\n0.789451 0.631716 0.165516 Re\n0.789451 0.868284 0.665516 Re\n0.002621 0.028586 0.880678 Re\n0.002621 0.471414 0.380678 Re\n0.997379 0.971414 0.119322 Re\n0.997379 0.528586 0.619322 Re\n0.307644 0.145571 0.528195 H\n0.307644 0.354429 0.028195 H\n0.692356 0.854429 0.471805 H\n0.692356 0.645571 0.971805 H\n0.441015 0.071320 0.596623 H\n0.441015 0.428680 0.096623 H\n0.558985 0.928680 0.403377 H\n0.558985 0.571320 0.903377 H\n0.523704 0.130266 0.541922 H\n0.523704 0.369734 0.041922 H\n0.476296 0.869734 0.458078 H\n0.476296 0.630266 0.958078 H\n0.778060 0.198121 0.614416 H\n0.778060 0.301879 0.114416 H\n0.221940 0.801879 0.385584 H\n0.221940 0.698121 0.885584 H\n0.810239 0.163602 0.702316 H\n0.810239 0.336398 0.202316 H\n0.189761 0.836398 0.297684 H\n0.189761 0.663602 0.797684 H\n0.843566 0.282244 0.684462 H\n0.843566 0.217756 0.184462 H\n0.156434 0.717756 0.315538 H\n0.156434 0.782244 0.815538 H\n0.562612 0.434922 0.678663 H\n0.562612 0.065078 0.178663 H\n0.437388 0.565078 0.321337 H\n0.437388 0.934922 0.821337 H\n0.715170 0.363420 0.744580 H\n0.715170 0.136580 0.244580 H\n0.284830 0.636580 0.255420 H\n0.284830 0.863420 0.755420 H\n0.501042 0.368783 0.736980 H\n0.501042 0.131217 0.236980 H\n0.498958 0.631217 0.263020 H\n0.498958 0.868783 0.763020 H\n0.241833 0.362082 0.616395 H\n0.241833 0.137918 0.116395 H\n0.758167 0.637918 0.383605 H\n0.758167 0.862082 0.883605 H\n0.218190 0.247755 0.648429 H\n0.218190 0.252245 0.148429 H\n0.781810 0.752245 0.351571 H\n0.781810 0.747755 0.851571 H\n0.177218 0.262555 0.557924 H\n0.177218 0.237445 0.057924 H\n0.822782 0.737445 0.442076 H\n0.822782 0.762555 0.942076 H\n0.567609 0.401893 0.573012 H\n0.567609 0.098107 0.073012 H\n0.432391 0.598107 0.426988 H\n0.432391 0.901893 0.926988 H\n0.374581 0.349035 0.514641 H\n0.374581 0.150965 0.014641 H\n0.625419 0.650965 0.485359 H\n0.625419 0.849035 0.985359 H\n0.572987 0.300973 0.525704 H\n0.572987 0.199027 0.025704 H\n0.427013 0.699027 0.474296 H\n0.427013 0.800973 0.974296 H\n0.437441 0.136785 0.568249 N\n0.437441 0.363215 0.068249 N\n0.562559 0.863215 0.431751 N\n0.562559 0.636785 0.931751 N\n0.765192 0.219868 0.662675 N\n0.765192 0.280132 0.162675 N\n0.234808 0.780132 0.337325 N\n0.234808 0.719868 0.837325 N\n0.581269 0.367991 0.707288 N\n0.581269 0.132009 0.207288 N\n0.418731 0.632009 0.292712 N\n0.418731 0.867991 0.792712 N\n0.257365 0.285549 0.611764 N\n0.257365 0.214451 0.111764 N\n0.742635 0.714451 0.388236 N\n0.742635 0.785549 0.888236 N\n0.504255 0.334869 0.553573 N\n0.504255 0.165131 0.053573 N\n0.495745 0.665131 0.446427 N\n0.495745 0.834869 0.946427 N\n0.734181 0.244624 0.869616 O\n0.734181 0.255376 0.369616 O\n0.265819 0.755376 0.130384 O\n0.265819 0.744624 0.630384 O\n0.720392 0.315939 0.005379 O\n0.720392 0.184061 0.505379 O\n0.279608 0.684061 0.994621 O\n0.279608 0.815939 0.494621 O\n0.043714 0.338045 0.980929 O\n0.043714 0.161955 0.480929 O\n0.956286 0.661955 0.019071 O\n0.956286 0.838045 0.519071 O\n0.727282 0.454610 0.892944 O\n0.727282 0.045390 0.392944 O\n0.272718 0.545390 0.107056 O\n0.272718 0.954610 0.607056 O\n0.974131 0.355591 0.792573 O\n0.974131 0.144409 0.292573 O\n0.025869 0.644409 0.207427 O\n0.025869 0.855591 0.707427 O\n0.294125 0.361067 0.764483 O\n0.294125 0.138933 0.264483 O\n0.705875 0.638933 0.235517 O\n0.705875 0.861067 0.735517 O\n0.270932 0.483360 0.881193 O\n0.270932 0.016640 0.381193 O\n0.729068 0.516640 0.118807 O\n0.729068 0.983360 0.618807 O\n0.307194 0.272379 0.899801 O\n0.307194 0.227621 0.399801 O\n0.692806 0.727621 0.100199 O\n0.692806 0.772379 0.600199 O\n0.128653 0.100662 0.960331 O\n0.128653 0.399338 0.460331 O\n0.871347 0.899338 0.039669 O\n0.871347 0.600662 0.539669 O\n0.981142 0.092038 0.798954 O\n0.981142 0.407962 0.298954 O\n0.018858 0.907962 0.201046 O\n0.018858 0.592038 0.701046 O\n0.789215 0.999740 0.878508 O\n0.789215 0.500260 0.378508 O\n0.210785 0.000260 0.121492 O\n0.210785 0.499740 0.621492 O\n0.119092 0.915737 0.886263 O\n0.119092 0.584263 0.386263 O\n0.880908 0.084263 0.113737 O\n0.880908 0.415737 0.613737 O\n0.512121 0.177349 0.708744 O\n0.512121 0.322651 0.208744 O\n0.487879 0.822651 0.291256 O\n0.487879 0.677349 0.791256 O\n0.810776 0.599151 0.802499 O\n0.810776 0.900849 0.302499 O\n0.189224 0.400849 0.197501 O\n0.189224 0.099151 0.697501 O\n0.475045 0.063660 0.890833 O\n0.475045 0.436340 0.390833 O\n0.524955 0.936340 0.109167 O\n0.524955 0.563660 0.609167 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Co",
"Re",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-Re",
"density": 3.23618629117372,
"density_atomic": 0.08062626323771663,
"volume": 1934.8534055218852,
"volume_molar": 7.469204844883432,
"formula_full": "Co4 Re12 H60 N20 O60",
"formula_reduced": "CoRe3H15(NO3)5",
"formula_anonymous": "AB3C5D15E15",
"energy": -969.42615765,
"energy_per_atom": -6.214270241346155,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -914.43415765,
"band_gap": 0.0103,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.4356587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.912000Z",
"spacegroup": 14
},
{
"id": "mp-1247628",
"created_at": "2022-09-04T14:39:48.225308Z",
"structure_string": "Ca32 Ti4 Mn28 O92\n1.0\n10.893259 -0.006661 -0.023595\n-0.009164 15.319420 -0.004668\n-0.023141 -0.003360 10.752811\nCa Ti Mn O\n32 4 28 92\ndirect\n0.019292 0.118138 0.506627 Ca\n0.012472 0.118706 0.994458 Ca\n0.020227 0.625658 0.497548 Ca\n0.021732 0.625734 0.994204 Ca\n0.526397 0.129296 0.504486 Ca\n0.535537 0.122348 0.973348 Ca\n0.525827 0.625080 0.498597 Ca\n0.522100 0.624678 0.993945 Ca\n0.492875 0.384554 0.996102 Ca\n0.478736 0.384684 0.508575 Ca\n0.487999 0.867387 0.995297 Ca\n0.481385 0.864774 0.514872 Ca\n0.967519 0.384640 0.999083 Ca\n0.975769 0.380170 0.507318 Ca\n0.974099 0.871851 0.004017 Ca\n0.972522 0.872740 0.508019 Ca\n0.230317 0.389976 0.253944 Ca\n0.225020 0.378958 0.729682 Ca\n0.228043 0.870357 0.245617 Ca\n0.228041 0.870389 0.744434 Ca\n0.730596 0.384592 0.244956 Ca\n0.727766 0.380271 0.748096 Ca\n0.732153 0.866444 0.246043 Ca\n0.727603 0.871589 0.745803 Ca\n0.241448 0.119704 0.264126 Ca\n0.270921 0.117964 0.732068 Ca\n0.273902 0.626586 0.256345 Ca\n0.271158 0.624270 0.755749 Ca\n0.774227 0.117576 0.252130 Ca\n0.775188 0.123658 0.756620 Ca\n0.771718 0.625014 0.255885 Ca\n0.772074 0.625906 0.754086 Ca\n0.996944 0.993585 0.250874 Ti\n0.251442 0.995486 0.995493 Ti\n0.257728 0.245230 0.963630 Ti\n0.985984 0.250946 0.269199 Ti\n0.995306 0.997604 0.751820 Mn\n-0.000021 0.502577 0.249429 Mn\n0.000993 0.500774 0.750125 Mn\n0.507427 0.986962 0.242609 Mn\n0.501745 0.998853 0.747447 Mn\n0.499428 0.503831 0.251612 Mn\n0.500064 0.501464 0.750342 Mn\n0.242150 0.993361 0.504973 Mn\n0.249766 0.501734 0.003940 Mn\n0.250635 0.503194 0.500400 Mn\n0.749596 0.998196 0.996580 Mn\n0.746350 0.000655 0.501966 Mn\n0.748912 0.503150 0.000824 Mn\n0.751035 0.500436 0.500321 Mn\n0.251811 0.250872 0.492846 Mn\n0.250534 0.747882 0.002092 Mn\n0.250353 0.748981 0.500045 Mn\n0.750846 0.250260 0.998721 Mn\n0.749025 0.250194 0.505946 Mn\n0.750177 0.748882 0.000529 Mn\n0.750709 0.749150 0.499991 Mn\n0.995160 0.251185 0.744024 Mn\n0.000712 0.747377 0.250401 Mn\n0.000799 0.749667 0.750608 Mn\n0.518893 0.256276 0.260568 Mn\n0.505210 0.250570 0.742731 Mn\n0.499524 0.747883 0.251805 Mn\n0.500033 0.747672 0.751223 Mn\n0.098368 0.266403 0.598864 O\n0.106004 0.771945 0.104912 O\n0.106154 0.772572 0.603195 O\n0.589370 0.259446 0.100545 O\n0.598041 0.269539 0.593606 O\n0.607304 0.772147 0.108870 O\n0.607879 0.765708 0.606616 O\n0.399543 0.210432 0.362255 O\n0.405614 0.231088 0.890677 O\n0.396231 0.726337 0.397515 O\n0.396887 0.730682 0.898039 O\n0.897438 0.229688 0.406826 O\n0.900648 0.234205 0.903824 O\n0.896836 0.729926 0.395591 O\n0.895791 0.730068 0.896196 O\n0.150348 0.242811 0.337984 O\n0.145330 0.229908 0.843169 O\n0.147002 0.730440 0.351625 O\n0.147650 0.730858 0.853292 O\n0.656088 0.222479 0.352716 O\n0.650104 0.228895 0.849682 O\n0.646504 0.728580 0.353905 O\n0.644805 0.729032 0.855956 O\n0.353252 0.266121 0.641581 O\n0.357716 0.773072 0.145977 O\n0.354918 0.769320 0.646066 O\n0.858931 0.271428 0.145465 O\n0.848226 0.273779 0.651150 O\n0.857326 0.769896 0.144920 O\n0.856672 0.771320 0.645269 O\n0.356760 0.484607 0.148388 O\n0.355407 0.481795 0.645268 O\n0.353549 0.998000 0.163869 O\n0.353904 0.980528 0.644821 O\n0.855738 0.481187 0.145272 O\n0.856623 0.478791 0.645410 O\n0.851858 0.981402 0.145706 O\n0.850688 0.977378 0.648462 O\n0.140308 0.010219 0.359287 O\n0.145448 0.025184 0.861353 O\n0.147611 0.520380 0.351313 O\n0.148984 0.514520 0.853365 O\n0.625626 0.029809 0.355422 O\n0.648181 0.020261 0.849069 O\n0.646746 0.519315 0.353688 O\n0.645345 0.521004 0.855277 O\n0.394449 0.021595 0.897233 O\n0.396181 0.522977 0.397574 O\n0.396817 0.513503 0.898826 O\n0.887694 0.020865 0.393922 O\n0.894991 0.016737 0.898873 O\n0.898192 0.518404 0.396162 O\n0.896328 0.517892 0.897161 O\n0.102361 0.481544 0.104735 O\n0.106372 0.479967 0.603432 O\n0.107072 0.984668 0.107851 O\n0.096746 0.981125 0.612073 O\n0.606890 0.481762 0.108316 O\n0.607466 0.482139 0.605167 O\n0.601791 0.986254 0.093724 O\n0.597448 0.980924 0.597817 O\n0.010837 0.376279 0.278466 O\n0.012771 0.374962 0.787072 O\n0.004822 0.872565 0.285521 O\n0.012476 0.874720 0.792184 O\n0.498530 0.377758 0.284984 O\n0.509379 0.374999 0.781712 O\n0.507800 0.871826 0.299462 O\n0.509227 0.874336 0.783642 O\n0.490831 0.124396 0.714344 O\n0.490964 0.627318 0.208961 O\n0.488614 0.624624 0.714126 O\n0.999288 0.130219 0.215716 O\n0.986477 0.125183 0.714655 O\n0.988694 0.625375 0.209011 O\n0.991171 0.624982 0.713101 O\n0.233235 0.150955 0.062150 O\n0.248449 0.120218 0.515949 O\n0.239578 0.627551 0.039162 O\n0.236669 0.626142 0.540416 O\n0.744680 0.124829 0.037473 O\n0.740875 0.125733 0.543902 O\n0.740369 0.625881 0.039734 O\n0.744985 0.624524 0.537887 O\n0.264917 0.376632 0.464399 O\n0.255164 0.358535 0.012979 O\n0.268469 0.874563 0.458117 O\n0.263076 0.878823 0.967856 O\n0.758446 0.373984 0.459823 O\n0.748855 0.375390 0.966043 O\n0.755413 0.875592 0.460782 O\n0.755666 0.874507 0.961945 O\n",
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"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.149651448493413,
"density_atomic": 0.08693700175587253,
"volume": 1794.4028071966757,
"volume_molar": 6.927016849408667,
"formula_full": "Ca32 Ti4 Mn28 O92",
"formula_reduced": "Ca8TiMn7O23",
"formula_anonymous": "AB7C8D23",
"energy": -1219.15139946,
"energy_per_atom": -7.815073073461538,
"energy_above_hull": null,
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"energy_uncorrected": -1109.24339946,
"band_gap": 0.0,
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"total_magnetization": 91.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.900000Z",
"spacegroup": 1
},
{
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"nsites": 156,
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"elements": [
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],
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"density": 1.5146018120257718,
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"formula_full": "H96 Ru4 C32 S16 Cl8",
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"updated_at": "2021-11-28T01:36:08.107000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:43:55.302039Z",
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},
{
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"elements": [
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"O"
],
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"density": 1.5961154015220074,
"density_atomic": 0.09008823440473399,
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"volume_molar": 6.684713936055946,
"formula_full": "Mg12 H52 C36 N4 O52",
"formula_reduced": "Mg3H13C9NO13",
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"updated_at": "2021-11-28T01:35:55.865000Z",
"spacegroup": 14
},
{
"id": "mp-605659",
"created_at": "2022-09-04T14:41:55.036286Z",
"structure_string": "Hg4 H96 C32 I16 N8\n1.0\n9.966765 0.000000 0.000000\n0.000000 13.734902 0.000000\n0.000000 0.000000 17.242719\nHg H C I N\n4 96 32 16 8\ndirect\n0.999247 0.504360 0.595288 Hg\n0.000753 0.004360 0.904712 Hg\n0.500753 0.495640 0.095288 Hg\n0.499247 0.995640 0.404712 Hg\n0.469287 0.621165 0.851405 H\n0.031865 0.583870 0.105395 H\n0.841873 0.322356 0.370025 H\n0.109391 0.471600 0.815525 H\n0.672999 0.187715 0.683213 H\n0.687478 0.131296 0.139876 H\n0.363096 0.833055 0.758633 H\n0.478496 0.600890 0.522526 H\n0.863096 0.666945 0.241367 H\n0.390609 0.528400 0.315525 H\n0.032772 0.626681 0.253642 H\n0.521504 0.100890 0.977474 H\n0.986244 0.748966 0.279735 H\n0.189797 0.698413 0.104467 H\n0.327001 0.687715 0.816787 H\n0.158127 0.822356 0.129975 H\n0.030713 0.378835 0.351405 H\n0.827001 0.812285 0.183213 H\n0.801826 0.235348 0.296566 H\n0.508968 0.220440 0.018126 H\n0.355275 0.157483 0.189320 H\n0.901546 0.254876 0.882327 H\n0.144725 0.842517 0.689320 H\n0.102210 0.000876 0.525968 H\n0.343375 0.649177 0.466592 H\n0.397790 0.999124 0.025968 H\n0.967228 0.126681 0.246358 H\n0.136904 0.166945 0.258633 H\n0.718341 0.651784 0.405768 H\n0.658127 0.677644 0.870025 H\n0.812522 0.868704 0.639876 H\n0.062068 0.351016 0.787288 H\n0.198174 0.735348 0.203434 H\n0.310203 0.301587 0.604467 H\n0.698174 0.764652 0.796566 H\n0.098454 0.754876 0.617673 H\n0.532879 0.323669 0.541310 H\n0.021504 0.399110 0.022526 H\n0.602210 0.499124 0.474032 H\n0.968135 0.083870 0.394605 H\n0.468135 0.416130 0.605395 H\n0.483701 0.450325 0.405861 H\n0.647650 0.486256 0.374192 H\n0.187478 0.368704 0.860124 H\n0.156625 0.350823 0.966592 H\n0.128236 0.307820 0.417411 H\n0.852350 0.513744 0.874192 H\n0.609391 0.028400 0.184475 H\n0.843375 0.850823 0.533408 H\n0.532772 0.873319 0.746358 H\n0.656625 0.149177 0.033408 H\n0.486244 0.751034 0.720265 H\n0.341873 0.177644 0.629975 H\n0.218341 0.848216 0.594232 H\n0.358890 0.880000 0.887886 H\n0.983701 0.049675 0.594139 H\n0.371764 0.692180 0.917411 H\n0.467121 0.823669 0.958690 H\n0.636904 0.333055 0.741367 H\n0.032879 0.176331 0.458690 H\n0.978496 0.899110 0.477474 H\n0.781659 0.348216 0.905768 H\n0.467228 0.373319 0.753642 H\n0.890609 0.971600 0.684475 H\n0.598454 0.745124 0.382327 H\n0.513756 0.251034 0.779735 H\n0.530713 0.121165 0.648595 H\n0.628236 0.192180 0.582589 H\n0.147650 0.013744 0.625808 H\n0.562068 0.148984 0.212712 H\n0.641110 0.380000 0.612114 H\n0.991032 0.779560 0.518126 H\n0.516299 0.950325 0.094139 H\n0.016299 0.549675 0.905861 H\n0.531865 0.916130 0.894605 H\n0.301826 0.264652 0.703434 H\n0.491032 0.720440 0.481874 H\n0.644725 0.657483 0.310680 H\n0.871764 0.807820 0.082589 H\n0.312522 0.631296 0.360124 H\n0.810203 0.198413 0.395533 H\n0.013756 0.248966 0.220265 H\n0.967121 0.676331 0.041310 H\n0.858890 0.620000 0.112114 H\n0.352350 0.986256 0.125808 H\n0.401546 0.245124 0.117673 H\n0.172999 0.312285 0.316787 H\n0.689797 0.801587 0.895533 H\n0.281659 0.151784 0.094232 H\n0.937932 0.851016 0.712712 H\n0.141110 0.120000 0.387886 H\n0.855275 0.342517 0.810680 H\n0.897790 0.500876 0.974032 H\n0.008968 0.279560 0.981874 H\n0.969287 0.878835 0.148595 H\n0.437932 0.648984 0.287288 H\n0.539101 0.355466 0.599991 C\n0.565292 0.502512 0.414215 C\n0.627712 0.669271 0.372773 C\n0.353464 0.253473 0.648121 C\n0.872288 0.330729 0.872773 C\n0.960899 0.644534 0.099991 C\n0.594193 0.103080 0.164316 C\n0.065292 0.997488 0.585785 C\n0.531473 0.311390 0.738929 C\n0.934708 0.497488 0.914215 C\n0.094193 0.396920 0.835684 C\n0.452184 0.646531 0.473044 C\n0.460899 0.855466 0.900009 C\n0.039101 0.144534 0.400009 C\n0.547816 0.146531 0.026956 C\n0.089753 0.312053 0.358004 C\n0.646536 0.753473 0.851879 C\n0.905807 0.896920 0.664316 C\n0.589753 0.187947 0.641996 C\n0.146536 0.746527 0.148121 C\n0.853464 0.246527 0.351879 C\n0.405807 0.603080 0.335684 C\n0.047816 0.353469 0.973044 C\n0.434708 0.002512 0.085785 C\n0.952184 0.853469 0.526956 C\n0.468527 0.811390 0.761071 C\n0.031473 0.188610 0.261071 C\n0.372288 0.169271 0.127227 C\n0.910247 0.812053 0.141996 C\n0.127712 0.830729 0.627227 C\n0.968527 0.688610 0.238929 C\n0.410247 0.687947 0.858004 C\n0.001593 0.074221 0.060883 I\n0.998407 0.574221 0.439117 I\n0.501593 0.425779 0.939117 I\n0.495992 0.204163 0.393644 I\n0.736677 0.424540 0.170662 I\n0.237724 0.575170 0.669341 I\n0.504008 0.704163 0.106356 I\n0.737724 0.924830 0.330659 I\n0.263323 0.924540 0.329338 I\n0.262276 0.424830 0.169341 I\n0.498407 0.925779 0.560883 I\n0.763323 0.575460 0.670662 I\n0.995992 0.295837 0.606356 I\n0.004008 0.795837 0.893644 I\n0.762276 0.075170 0.830659 I\n0.236677 0.075460 0.829338 I\n0.987040 0.395350 0.898993 N\n0.012960 0.895350 0.601007 N\n0.997722 0.723389 0.157417 N\n0.497722 0.776611 0.842583 N\n0.002278 0.223389 0.342583 N\n0.512960 0.604650 0.398993 N\n0.502278 0.276611 0.657417 N\n0.487040 0.104650 0.101007 N\n",
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],
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"formula_full": "Hg4 H96 C32 I16 N8",
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"updated_at": "2021-11-28T01:35:34.711000Z",
"spacegroup": 19
},
{
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