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{
"id": "mp-686372",
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"structure_string": "Na34 Pd30 F96\n1.0\n6.529708 -0.071681 -2.065721\n-0.948170 6.044373 -3.262108\n0.171506 1.232894 59.447929\nNa Pd F\n34 30 96\ndirect\n0.497589 0.237851 0.874299 Na\n0.491411 0.756502 0.874255 Na\n0.000239 0.500250 0.625063 Na\n0.001130 0.001662 0.562844 Na\n0.499403 0.240469 0.749832 Na\n0.500167 0.759333 0.750111 Na\n0.998885 0.498475 0.937085 Na\n0.996961 0.489648 0.873307 Na\n0.499839 0.240701 0.624950 Na\n0.500609 0.759895 0.625225 Na\n0.998933 0.998442 0.812212 Na\n0.999056 0.499731 0.812282 Na\n0.000770 0.501251 0.312812 Na\n0.999788 0.499718 0.749928 Na\n0.508742 0.243685 0.500718 Na\n0.502333 0.761795 0.500660 Na\n0.999958 -0.000004 0.687483 Na\n-0.000012 0.499851 0.687482 Na\n0.506242 0.241706 0.375250 Na\n0.494716 0.759127 0.374968 Na\n0.000945 0.500524 0.562756 Na\n0.002973 0.510404 0.501703 Na\n0.506009 0.242287 0.250344 Na\n0.500666 0.760040 0.250312 Na\n0.999291 0.506066 0.999811 Na\n0.001048 0.500846 0.437815 Na\n0.000537 0.500851 0.375179 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F\n0.880571 0.855129 0.016655 F\n0.886092 0.279957 0.017939 F\n",
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"nelements": 3,
"elements": [
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"Pd",
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"updated_at": "2021-11-28T01:37:33.300000Z",
"spacegroup": 1
},
{
"id": "mp-706937",
"created_at": "2022-09-04T14:41:35.172921Z",
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},
{
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"elements": [
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"formula_full": "Ca16 H48 N16 O80",
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"updated_at": "2021-11-28T01:34:48.265000Z",
"spacegroup": 61
},
{
"id": "mp-1178138",
"created_at": "2022-09-04T14:40:16.939774Z",
"structure_string": "Li24 Mn14 V2 P24 O96\n1.0\n8.607701 -0.116354 0.005875\n-0.284176 12.330038 -0.000868\n0.011480 -0.001085 17.500803\nLi Mn V P O\n24 14 2 24 96\ndirect\n0.077832 0.695208 0.043472 Li\n0.081419 0.696341 0.542435 Li\n0.075619 0.761534 0.845924 Li\n0.077749 0.758714 0.349341 Li\n0.208308 0.174011 0.390731 Li\n0.211001 0.173994 0.888685 Li\n0.289669 0.324371 0.138994 Li\n0.291483 0.327279 0.640325 Li\n0.426493 0.741515 0.098100 Li\n0.419924 0.738028 0.597103 Li\n0.421285 0.803410 0.294675 Li\n0.418689 0.804849 0.791111 Li\n0.580403 0.198696 0.208988 Li\n0.581872 0.196342 0.707801 Li\n0.578712 0.263621 0.402626 Li\n0.582409 0.262842 0.902778 Li\n0.708503 0.671964 0.359848 Li\n0.706524 0.671261 0.858370 Li\n0.793508 0.830089 0.109068 Li\n0.791048 0.827326 0.608888 Li\n0.919924 0.236284 0.152140 Li\n0.919190 0.237806 0.652900 Li\n0.918368 0.303670 0.458040 Li\n0.919940 0.301478 0.958463 Li\n0.247838 0.601377 0.768878 Mn\n0.251236 0.898888 0.518989 Mn\n0.249413 0.108421 0.229619 Mn\n0.247880 0.110090 0.727858 Mn\n0.251330 0.391449 0.478660 Mn\n0.251591 0.389837 0.978433 Mn\n0.747299 0.609422 0.021194 Mn\n0.747714 0.609200 0.521494 Mn\n0.752691 0.890538 0.271762 Mn\n0.752168 0.890975 0.770579 Mn\n0.749311 0.101381 0.481107 Mn\n0.748844 0.100377 0.981123 Mn\n0.751009 0.399205 0.231451 Mn\n0.751473 0.399313 0.730489 Mn\n0.247419 0.606851 0.266260 V\n0.252773 0.892608 0.015951 V\n0.035409 0.492996 0.125155 P\n0.038325 0.496139 0.626859 P\n0.104350 0.854284 0.193335 P\n0.102510 0.861339 0.692008 P\n0.102526 0.151690 0.048327 P\n0.099761 0.157060 0.548650 P\n0.396976 0.347516 0.298577 P\n0.401101 0.344049 0.798449 P\n0.394915 0.644538 0.942341 P\n0.396833 0.640236 0.443001 P\n0.462834 0.004863 0.377459 P\n0.465082 0.005907 0.875028 P\n0.539357 0.996814 0.124353 P\n0.537873 0.996362 0.622659 P\n0.603065 0.361002 0.057929 P\n0.603121 0.360719 0.557902 P\n0.604933 0.657901 0.200325 P\n0.598951 0.656911 0.701187 P\n0.900090 0.843180 0.451611 P\n0.895801 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O\n0.949373 0.563240 0.066351 O\n",
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"elements": [
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],
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"volume_molar": 6.988837872330065,
"formula_full": "Li24 Mn14 V2 P24 O96",
"formula_reduced": "Li12Mn7V(PO4)12",
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"updated_at": "2021-11-28T01:34:55.232000Z",
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},
{
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"created_at": "2022-09-04T14:41:59.674299Z",
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{
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{
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O\n0.881506 0.266456 0.171044 O\n",
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"nelements": 4,
"elements": [
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"Si",
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],
"chemical_system": "K-Mg-O-Si",
"density": 2.3625212477469737,
"density_atomic": 0.06542524304864761,
"volume": 2445.5392528084362,
"volume_molar": 9.204613509073518,
"formula_full": "K16 Mg8 Si40 O96",
"formula_reduced": "K2MgSi5O12",
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"updated_at": "2021-11-28T01:36:00.371000Z",
"spacegroup": 14
},
{
"id": "mp-651161",
"created_at": "2022-09-04T14:44:23.219442Z",
"structure_string": "Te16 As16 Se32 F96\n1.0\n8.803695 0.000000 0.000000\n0.000000 15.331748 0.000000\n0.000000 0.000000 24.199085\nTe As Se F\n16 16 32 96\ndirect\n0.075809 0.746333 0.751654 Te\n0.179320 0.599882 0.688187 Te\n0.819219 0.522644 0.062998 Te\n0.180781 0.022644 0.937002 Te\n0.944035 0.385349 0.995896 Te\n0.924191 0.246333 0.248346 Te\n0.320680 0.599882 0.188187 Te\n0.319219 0.022644 0.437002 Te\n0.820680 0.099882 0.311813 Te\n0.424191 0.746333 0.251654 Te\n0.444035 0.885349 0.504104 Te\n0.680781 0.522644 0.562998 Te\n0.055965 0.885349 0.004104 Te\n0.555965 0.385349 0.495896 Te\n0.575809 0.246333 0.748346 Te\n0.679320 0.099882 0.811813 Te\n0.745039 0.501617 0.731911 As\n0.230847 0.338982 0.627337 As\n0.754961 0.501617 0.231911 As\n0.269153 0.338982 0.127337 As\n0.208679 0.294685 0.386424 As\n0.252509 0.628941 0.521571 As\n0.247491 0.628941 0.021571 As\n0.708679 0.794685 0.113576 As\n0.791321 0.794685 0.613576 As\n0.254961 0.001617 0.268089 As\n0.291321 0.294685 0.886424 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Se\n0.254175 0.500892 0.271764 Se\n0.864534 0.449710 0.900909 Se\n0.754175 0.000892 0.228236 Se\n0.223905 0.116733 0.518988 Se\n0.841624 0.233167 0.789037 Se\n0.905465 0.753738 0.373348 F\n0.881974 0.804999 0.548936 F\n0.163576 0.377396 0.563090 F\n0.874488 0.479624 0.289115 F\n0.301809 0.286693 0.321898 F\n0.777178 0.228068 0.442021 F\n0.143167 0.231638 0.917977 F\n0.135335 0.271076 0.092296 F\n0.589308 0.177831 0.512568 F\n0.867822 0.923688 0.870847 F\n0.107000 0.197312 0.372405 F\n0.062049 0.357427 0.354824 F\n0.893000 0.697312 0.627595 F\n0.314896 0.391961 0.400656 F\n0.663576 0.877396 0.936910 F\n0.722822 0.228068 0.942021 F\n0.185104 0.391961 0.900656 F\n0.089308 0.677831 0.987432 F\n0.856833 0.731638 0.082023 F\n0.333217 0.088132 0.731751 F\n0.391734 0.073278 0.296550 F\n0.336424 0.377396 0.063090 F\n0.367822 0.423688 0.629153 F\n0.635335 0.771076 0.407704 F\n0.211879 0.530513 0.985644 F\n0.365559 0.022524 0.826155 F\n0.101387 0.408143 0.662786 F\n0.222822 0.728068 0.557979 F\n0.937951 0.857427 0.645176 F\n0.836424 0.877396 0.436910 F\n0.800971 0.799244 0.807751 F\n0.608266 0.573278 0.703450 F\n0.339049 0.913311 0.305613 F\n0.198191 0.286693 0.821898 F\n0.288121 0.530513 0.485644 F\n0.122937 0.594409 0.076164 F\n0.864665 0.771076 0.907704 F\n0.839049 0.413311 0.194387 F\n0.393000 0.197312 0.872405 F\n0.094535 0.253738 0.626652 F\n0.660951 0.413311 0.694387 F\n0.405465 0.253738 0.126652 F\n0.108266 0.073278 0.796550 F\n0.699029 0.799244 0.307751 F\n0.562049 0.857427 0.145176 F\n0.877063 0.094409 0.923836 F\n0.711879 0.030513 0.514356 F\n0.199029 0.299244 0.192249 F\n0.618026 0.804999 0.048936 F\n0.788121 0.030513 0.014356 F\n0.898613 0.908143 0.337214 F\n0.865559 0.522524 0.673845 F\n0.622937 0.094409 0.423836 F\n0.118530 0.927567 0.240942 F\n0.356833 0.231638 0.417977 F\n0.381974 0.304999 0.951064 F\n0.398613 0.408143 0.162786 F\n0.901638 0.080517 0.443098 F\n0.801809 0.786693 0.178102 F\n0.625512 0.479624 0.789115 F\n0.881470 0.427567 0.759058 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F\n0.381470 0.927567 0.740942 F\n0.868101 0.164934 0.532656 F\n",
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"elements": [
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"As",
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],
"chemical_system": "As-F-Se-Te",
"density": 3.8591127397609255,
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"volume": 3266.296500584025,
"volume_molar": 12.293810806507764,
"formula_full": "Te16 As16 Se32 F96",
"formula_reduced": "TeAs(SeF3)2",
"formula_anonymous": "ABC2D6",
"energy": -724.61008575,
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"updated_at": "2021-11-28T01:36:40.901000Z",
"spacegroup": 33
},
{
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{
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{
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O\n0.853404 0.269681 0.146787 O\n0.854084 0.270291 0.647120 O\n0.853968 0.770408 0.147100 O\n0.853953 0.770197 0.646997 O\n0.353848 0.479606 0.146893 O\n0.353875 0.479805 0.646963 O\n0.354229 0.979749 0.146410 O\n0.353721 0.979833 0.647219 O\n0.853968 0.479591 0.147099 O\n0.853952 0.479803 0.646997 O\n0.853404 0.980319 0.146789 O\n0.854082 0.979707 0.647122 O\n0.146515 0.019743 0.352916 O\n0.145319 0.020447 0.853926 O\n0.146270 0.520231 0.353098 O\n0.146036 0.520128 0.852943 O\n0.646296 0.020257 0.352808 O\n0.646406 0.020206 0.853106 O\n0.646054 0.520214 0.352939 O\n0.646143 0.520218 0.853070 O\n0.396181 0.020284 0.396965 O\n0.396543 0.019861 0.896996 O\n0.396085 0.520194 0.396955 O\n0.396203 0.520260 0.896958 O\n0.895416 0.020457 0.396254 O\n0.896419 0.020237 0.897253 O\n0.896065 0.520147 0.397032 O\n0.896122 0.520166 0.896987 O\n0.103947 0.479462 0.102991 O\n0.103900 0.479782 0.603041 O\n0.104142 0.980420 0.104018 O\n0.103878 0.979790 0.602852 O\n0.603888 0.479782 0.102998 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O\n0.759737 0.875002 0.460808 O\n0.759661 0.874948 0.960967 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.338856695362441,
"density_atomic": 0.09158726440017284,
"volume": 1746.9677803773125,
"volume_molar": 6.575303672885589,
"formula_full": "Ca32 Mn28 Cr4 O96",
"formula_reduced": "Ca8Mn7CrO24",
"formula_anonymous": "AB7C8D24",
"energy": -1234.82417024,
"energy_per_atom": -7.717651064,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1114.17217024,
"band_gap": 0.2883999999999997,
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"total_magnetization": 92.0006289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.736000Z",
"spacegroup": 6
},
{
"id": "mp-600156",
"created_at": "2022-09-04T14:39:40.888907Z",
"structure_string": "H88 Rh4 C12 N24 O32\n1.0\n9.784810 0.000000 0.000000\n0.000000 10.376104 0.000000\n0.000000 0.000000 13.374281\nH Rh C N O\n88 4 12 24 32\ndirect\n0.233809 0.854818 0.279368 H\n0.068671 0.265730 0.562090 H\n0.478360 0.856213 0.662661 H\n0.150191 0.488870 0.334169 H\n0.916733 0.282361 0.918566 H\n0.666525 0.240263 0.777965 H\n0.251803 0.429657 0.937919 H\n0.751803 0.070343 0.562081 H\n0.766191 0.145182 0.720632 H\n0.143074 0.597984 0.848996 H\n0.666525 0.240263 0.222035 H\n0.521640 0.143787 0.662661 H\n0.609362 0.855635 0.856671 H\n0.733809 0.645182 0.220632 H\n0.734880 0.926557 0.079731 H\n0.021640 0.356213 0.837339 H\n0.266191 0.354818 0.220632 H\n0.233809 0.854818 0.720632 H\n0.251803 0.429657 0.062081 H\n0.583267 0.782361 0.581434 H\n0.143074 0.597984 0.151004 H\n0.390638 0.144365 0.856671 H\n0.083267 0.717639 0.918566 H\n0.324135 0.810610 0.500000 H\n0.766191 0.145182 0.279368 H\n0.478360 0.856213 0.337339 H\n0.166525 0.259737 0.722035 H\n0.166525 0.259737 0.277965 H\n0.301089 0.831545 0.000000 H\n0.416733 0.217639 0.581434 H\n0.801089 0.668455 0.500000 H\n0.916733 0.282361 0.081434 H\n0.609362 0.855635 0.143329 H\n0.068671 0.265730 0.437910 H\n0.431329 0.765730 0.062090 H\n0.265120 0.073443 0.079731 H\n0.824135 0.689390 0.000000 H\n0.890638 0.355635 0.356671 H\n0.748197 0.570343 0.937919 H\n0.521640 0.143787 0.337339 H\n0.751803 0.070343 0.437919 H\n0.248197 0.929657 0.437919 H\n0.109362 0.644365 0.643329 H\n0.431329 0.765730 0.937910 H\n0.765120 0.426557 0.420269 H\n0.650191 0.011130 0.834169 H\n0.765120 0.426557 0.579731 H\n0.734880 0.926557 0.920269 H\n0.643074 0.902016 0.348996 H\n0.675865 0.189390 0.500000 H\n0.833475 0.740263 0.277965 H\n0.349809 0.988870 0.834169 H\n0.234880 0.573443 0.579731 H\n0.856926 0.402016 0.848996 H\n0.849809 0.511130 0.334169 H\n0.643074 0.902016 0.651004 H\n0.333475 0.759737 0.777965 H\n0.733809 0.645182 0.779368 H\n0.109362 0.644365 0.356671 H\n0.021640 0.356213 0.162661 H\n0.356926 0.097984 0.348996 H\n0.248197 0.929657 0.562081 H\n0.349809 0.988870 0.165831 H\n0.931329 0.734270 0.562090 H\n0.175865 0.310610 0.000000 H\n0.978360 0.643787 0.162661 H\n0.568671 0.234270 0.937910 H\n0.856926 0.402016 0.151004 H\n0.748197 0.570343 0.062081 H\n0.266191 0.354818 0.779368 H\n0.234880 0.573443 0.420269 H\n0.849809 0.511130 0.665831 H\n0.568671 0.234270 0.062090 H\n0.265120 0.073443 0.920269 H\n0.583267 0.782361 0.418566 H\n0.890638 0.355635 0.643329 H\n0.833475 0.740263 0.722035 H\n0.978360 0.643787 0.837339 H\n0.650191 0.011130 0.165831 H\n0.416733 0.217639 0.418566 H\n0.333475 0.759737 0.222035 H\n0.150191 0.488870 0.665831 H\n0.198911 0.331545 0.500000 H\n0.390638 0.144365 0.143329 H\n0.356926 0.097984 0.651004 H\n0.931329 0.734270 0.437910 H\n0.083267 0.717639 0.081434 H\n0.698911 0.168455 0.000000 H\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.978897 0.926321 0.673907 C\n0.478897 0.573679 0.173907 C\n0.498059 0.424395 0.500000 C\n0.521103 0.426321 0.826093 C\n0.478897 0.573679 0.826093 C\n0.021103 0.073679 0.673907 C\n0.021103 0.073679 0.326093 C\n0.501941 0.575605 0.500000 C\n0.521103 0.426321 0.173907 C\n0.001941 0.924395 0.000000 C\n0.978897 0.926321 0.326093 C\n0.998059 0.075605 0.000000 C\n0.360494 0.059041 0.111012 N\n0.193670 0.408989 0.000000 N\n0.360494 0.059041 0.888988 N\n0.860494 0.440959 0.388988 N\n0.594409 0.181326 0.000000 N\n0.941420 0.370208 0.887109 N\n0.860494 0.440959 0.611012 N\n0.558580 0.870208 0.387109 N\n0.058580 0.629792 0.887109 N\n0.306330 0.908989 0.500000 N\n0.441420 0.129792 0.612891 N\n0.094409 0.318674 0.500000 N\n0.941420 0.370208 0.112891 N\n0.905591 0.681326 0.500000 N\n0.558580 0.870208 0.612891 N\n0.139506 0.559041 0.611012 N\n0.639506 0.940959 0.111012 N\n0.405591 0.818674 0.000000 N\n0.639506 0.940959 0.888988 N\n0.693670 0.091011 0.500000 N\n0.058580 0.629792 0.112891 N\n0.806330 0.591011 0.000000 N\n0.139506 0.559041 0.388988 N\n0.441420 0.129792 0.387109 N\n0.172173 0.348010 0.750929 O\n0.926102 0.156538 0.668314 O\n0.852383 0.899925 0.676934 O\n0.647617 0.399925 0.176934 O\n0.073898 0.843462 0.331686 O\n0.327827 0.848010 0.749071 O\n0.426102 0.343462 0.168314 O\n0.381415 0.371160 0.500000 O\n0.672173 0.151990 0.250929 O\n0.573898 0.656538 0.831686 O\n0.881415 0.128840 0.000000 O\n0.426102 0.343462 0.831686 O\n0.573898 0.656538 0.168314 O\n0.926102 0.156538 0.331686 O\n0.352383 0.600075 0.823066 O\n0.172173 0.348010 0.249071 O\n0.827827 0.651990 0.249071 O\n0.388401 0.634582 0.500000 O\n0.111599 0.134582 0.000000 O\n0.073898 0.843462 0.668314 O\n0.672173 0.151990 0.749071 O\n0.147617 0.100075 0.676934 O\n0.618585 0.628840 0.500000 O\n0.147617 0.100075 0.323066 O\n0.888401 0.865418 0.000000 O\n0.611599 0.365418 0.500000 O\n0.118585 0.871160 0.000000 O\n0.852383 0.899925 0.323066 O\n0.352383 0.600075 0.176934 O\n0.827827 0.651990 0.750929 O\n0.327827 0.848010 0.250929 O\n0.647617 0.399925 0.823066 O\n",
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"elements": [
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"formula_full": "H88 Rh4 C12 N24 O32",
"formula_reduced": "H22RhC3(N3O4)2",
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"energy": -939.84855106,
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"updated_at": "2021-11-28T01:34:31.448000Z",
"spacegroup": 58
}
]
}