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{
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"structure_string": "Cu24 Ag9 Pb26 Cl62 O48\n1.0\n15.021556 -0.000000 -0.000000\n0.000000 15.021556 -0.000000\n0.000000 0.000000 15.021556\nCu Ag Pb Cl O\n24 9 26 62 48\ndirect\n0.098010 0.249937 0.750063 Cu\n0.249937 0.249937 0.901990 Cu\n0.249937 0.098010 0.750063 Cu\n0.098010 0.750063 0.249937 Cu\n0.249937 0.750063 0.098010 Cu\n0.249937 0.901990 0.249937 Cu\n0.901990 0.249937 0.249937 Cu\n0.750063 0.249937 0.098010 Cu\n0.750063 0.098010 0.249937 Cu\n0.901990 0.750063 0.750063 Cu\n0.750063 0.750063 0.901990 Cu\n0.750063 0.901990 0.750063 Cu\n0.901990 0.750063 0.249937 Cu\n0.750063 0.750063 0.098010 Cu\n0.750063 0.901990 0.249937 Cu\n0.901990 0.249937 0.750063 Cu\n0.750063 0.249937 0.901990 Cu\n0.750063 0.098010 0.750063 Cu\n0.098010 0.750063 0.750063 Cu\n0.249937 0.750063 0.901990 Cu\n0.249937 0.901990 0.750063 Cu\n0.098010 0.249937 0.249937 Cu\n0.249937 0.249937 0.098010 Cu\n0.249937 0.098010 0.249937 Cu\n-0.000000 0.170522 -0.000000 Ag\n0.170522 0.000000 -0.000000 Ag\n-0.000000 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"updated_at": "2021-11-28T01:35:37.043000Z",
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},
{
"id": "mp-1196240",
"created_at": "2022-09-04T14:39:32.225839Z",
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},
{
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0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
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"elements": [
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],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
"volume": 3430.2531264421395,
"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
"formula_anonymous": "A5B6C6D12E20F36",
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"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"id": "mp-1212343",
"created_at": "2022-09-04T14:45:30.809591Z",
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Li\n0.762738 0.567452 0.739164 Li\n0.429405 0.171712 0.432548 Li\n0.096071 0.260836 0.828288 Li\n0.491558 0.919555 0.629978 Li\n0.158225 0.710424 0.080445 Li\n0.824891 0.370022 0.289576 Li\n0.440620 0.919918 0.300732 Li\n0.107287 0.380813 0.080082 Li\n0.773953 0.699268 0.619187 Li\n0.761823 0.902837 0.415185 Li\n0.428490 0.512348 0.097163 Li\n0.095156 0.584815 0.487652 Li\n0.437120 0.570941 0.623755 Li\n0.103787 0.052815 0.429059 Li\n0.770453 0.376245 0.947185 Li\n0.826018 0.718123 0.960520 Li\n0.492685 0.242398 0.281877 Li\n0.159351 0.039480 0.757602 Li\n0.703545 0.906339 0.072493 Li\n0.370212 0.166155 0.093661 Li\n0.036878 0.927507 0.833845 Li\n0.562414 0.836218 0.408457 Li\n0.229081 0.572239 0.163782 Li\n0.895747 0.591543 0.427761 Li\n0.490124 0.605063 0.969104 Li\n0.156791 0.364042 0.394937 Li\n0.823457 0.030896 0.635958 Li\n0.561781 0.499891 0.736994 Li\n0.228448 0.237103 0.500109 Li\n0.895114 0.263006 0.762897 Li\n0.742857 0.181960 0.560327 Li\n0.409524 0.378368 0.818040 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Cu\n0.616893 0.039238 0.416131 Cu\n0.283559 0.376892 0.960762 Cu\n0.350044 0.869249 0.458420 Cu\n0.016711 0.589171 0.130751 Cu\n0.683377 0.541580 0.410829 Cu\n0.691899 0.706554 0.247375 Cu\n0.358566 0.540821 0.293446 Cu\n0.025232 0.752625 0.459179 Cu\n0.922514 0.757623 0.799232 Cu\n0.589181 0.041610 0.242377 Cu\n0.255847 0.200768 0.958390 Cu\n0.466196 0.706537 0.848055 Cu\n0.132863 0.141518 0.293463 Cu\n0.799529 0.151945 0.858482 Cu\n0.986310 0.248124 0.281976 Cu\n0.652977 0.033851 0.751876 Cu\n0.319643 0.718024 0.966149 Cu\n0.520986 0.713521 0.194349 Cu\n0.187653 0.480828 0.286479 Cu\n0.854319 0.805651 0.519172 Cu\n0.679807 0.538735 0.905688 Cu\n0.346474 0.366953 0.461265 Cu\n0.013140 0.094312 0.633047 Cu\n0.798126 0.818938 0.191210 Cu\n0.464793 0.372272 0.181062 Cu\n0.131459 0.808790 0.627728 Cu\n0.352103 0.538319 0.794238 Cu\n0.018770 0.255918 0.461681 Cu\n0.685436 0.205762 0.744082 Cu\n0.678210 0.865333 0.575455 Cu\n0.344877 0.710122 0.134667 Cu\n0.011543 0.424545 0.289878 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"elements": [
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],
"chemical_system": "Cu-Li-Si",
"density": 4.049581022556662,
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"volume": 2313.1426618519663,
"volume_molar": 8.146240179902705,
"formula_full": "Li66 Cu63 Si42",
"formula_reduced": "Li22(Cu3Si2)7",
"formula_anonymous": "A14B21C22",
"energy": -657.58465945,
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"total_magnetization": 2.23e-05,
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"updated_at": "2021-11-28T01:37:03.137000Z",
"spacegroup": 144
},
{
"id": "mp-686109",
"created_at": "2022-09-04T14:39:42.178936Z",
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{
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0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 Te\n0.253218 0.683808 0.696039 Te\n0.999094 0.563950 0.071212 Te\n0.000906 0.071212 0.563950 Te\n0.500906 0.063950 0.571212 Te\n0.499094 0.571212 0.063950 Te\n0.752164 0.419544 0.920236 Br\n0.247836 0.920236 0.419544 Br\n0.747836 0.919544 0.420236 Br\n0.252164 0.420236 0.919544 Br\n0.500000 0.828490 0.828490 Br\n-0.000000 0.328490 0.328490 Br\n-0.000000 0.831631 0.831631 Br\n0.500000 0.331631 0.331631 Br\n0.621247 0.369843 0.716703 O\n0.378753 0.716703 0.369843 O\n0.878753 0.869843 0.216703 O\n0.121247 0.216703 0.869843 O\n0.881724 0.361521 0.711346 O\n0.118276 0.711346 0.361521 O\n0.618276 0.861521 0.211346 O\n0.381724 0.211346 0.861521 O\n0.622633 0.206397 0.853382 O\n0.377367 0.853382 0.206397 O\n0.877367 0.706397 0.353382 O\n0.122633 0.353382 0.706397 O\n0.880259 0.211781 0.855129 O\n0.119741 0.855129 0.211781 O\n0.619741 0.711781 0.355129 O\n0.380259 0.355129 0.711781 O\n0.631452 0.889575 0.034605 O\n0.368548 0.034605 0.889575 O\n0.868548 0.389575 0.534605 O\n0.131452 0.534605 0.389575 O\n0.873632 0.895458 0.041915 O\n0.126368 0.041915 0.895458 O\n0.626368 0.395458 0.541915 O\n0.373632 0.541915 0.395458 O\n0.630181 0.537472 0.384726 O\n0.369819 0.384726 0.537472 O\n0.869819 0.037472 0.884726 O\n0.130181 0.884726 0.037472 O\n0.870818 0.534613 0.391812 O\n0.129182 0.391812 0.534613 O\n0.629182 0.034613 0.891812 O\n0.370818 0.891812 0.034613 O\n0.504265 0.299259 0.800037 O\n0.495735 0.800037 0.299259 O\n0.995735 0.799259 0.300037 O\n0.004265 0.300037 0.799259 O\n0.741355 0.451912 0.450632 O\n0.258645 0.450632 0.451912 O\n0.758645 0.951912 0.950632 O\n0.241355 0.950632 0.951912 O\n0.518636 0.239175 0.011141 O\n0.481364 0.011141 0.239175 O\n0.981364 0.739175 0.511141 O\n0.018636 0.511141 0.739175 O\n0.963404 0.258860 0.017058 O\n0.036596 0.017058 0.258860 O\n0.536596 0.758860 0.517058 O\n0.463404 0.517058 0.758860 O\n0.767928 0.739717 0.003451 O\n0.232072 0.003451 0.739717 O\n0.732072 0.239717 0.503451 O\n0.267928 0.503451 0.239717 O\n0.777653 0.491062 0.236539 O\n0.222347 0.236539 0.491062 O\n0.722347 0.991062 0.736539 O\n0.277653 0.736539 0.991062 O\n0.620723 0.607569 0.716220 O\n0.379277 0.716220 0.607569 O\n0.879277 0.107569 0.216220 O\n0.120723 0.216220 0.107569 O\n0.836271 0.600772 0.634113 O\n0.163728 0.634113 0.600772 O\n0.663729 0.100772 0.134113 O\n0.336272 0.134113 0.100772 O\n0.671466 0.258801 0.133230 O\n0.328534 0.133230 0.258801 O\n0.828534 0.758801 0.633230 O\n0.171466 0.633230 0.758801 O\n0.870512 0.176223 0.102732 O\n0.129488 0.102732 0.176223 O\n0.629488 0.676223 0.602732 O\n0.370512 0.602732 0.676223 O\n0.594283 0.663092 0.091099 O\n0.405717 0.091099 0.663092 O\n0.905717 0.163092 0.591099 O\n0.094283 0.591099 0.163092 O\n0.908210 0.657561 0.099853 O\n0.091790 0.099853 0.657561 O\n0.591790 0.157561 0.599853 O\n0.408210 0.599853 0.157561 O\n0.646370 0.549992 0.145927 O\n0.353630 0.145927 0.549992 O\n0.853630 0.049992 0.645927 O\n0.146370 0.645927 0.049992 O\n0.889425 0.516592 0.125031 O\n0.110575 0.125031 0.516592 O\n0.610575 0.016592 0.625031 O\n0.389425 0.625031 0.016592 O\n0.824624 0.598894 0.842328 O\n0.175376 0.842328 0.598894 O\n0.675376 0.098894 0.342328 O\n0.324624 0.342328 0.098894 O\n0.589537 0.650288 0.894806 O\n0.410463 0.894806 0.650288 O\n0.910463 0.150288 0.394806 O\n0.089537 0.394806 0.150288 O\n0.565718 0.405288 0.151956 O\n0.434282 0.151956 0.405288 O\n0.934282 0.905288 0.651957 O\n0.065718 0.651957 0.905288 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Br-O-Te",
"density": 5.095071765243394,
"density_atomic": 0.0496052941950532,
"volume": 3467.371835830225,
"volume_molar": 12.140117013156527,
"formula_full": "Ba24 Te40 Br8 O100",
"formula_reduced": "Ba6Te10Br2O25",
"formula_anonymous": "A2B6C10D25",
"energy": -1042.39589355,
"energy_per_atom": -6.060441241569768,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 3.0219000000000005,
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"is_magnetic": false,
"total_magnetization": 0.0043311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.923000Z",
"spacegroup": 41
},
{
"id": "mp-704853",
"created_at": "2022-09-04T14:44:18.190063Z",
"structure_string": "Cr4 Fe16 P8 C72 O72\n1.0\n9.387316 0.182602 0.000000\n-4.135107 13.861266 0.000000\n0.000000 0.000000 23.009137\nCr Fe P C O\n4 16 8 72 72\ndirect\n0.686189 0.765664 0.524366 Cr\n0.813811 0.734336 0.024366 Cr\n0.186189 0.265664 0.975634 Cr\n0.313811 0.234336 0.475634 Cr\n0.631187 0.886700 0.358571 Fe\n0.856772 0.299166 0.102971 Fe\n0.459062 0.299273 0.657277 Fe\n0.040938 0.200727 0.157277 Fe\n0.959062 0.799273 0.842723 Fe\n0.540938 0.700727 0.342723 Fe\n0.145935 0.651108 0.718066 Fe\n0.131187 0.386700 0.141429 Fe\n0.868813 0.613300 0.858571 Fe\n0.368813 0.113300 0.641429 Fe\n0.643228 0.200834 0.602971 Fe\n0.354065 0.848892 0.218066 Fe\n0.356772 0.799166 0.397029 Fe\n0.854065 0.348892 0.281934 Fe\n0.143228 0.700834 0.897029 Fe\n0.645935 0.151108 0.781934 Fe\n0.951034 0.324746 0.197599 P\n0.048966 0.675254 0.802401 P\n0.066289 0.273938 0.070709 P\n0.548966 0.175254 0.697599 P\n0.566289 0.773938 0.429291 P\n0.451034 0.824746 0.302401 P\n0.933711 0.726062 0.929291 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C\n0.524082 0.942319 0.205620 C\n0.102745 0.205472 0.497607 C\n0.279342 0.402976 0.192907 C\n0.184567 0.135521 0.005580 C\n0.523321 0.290738 0.454411 C\n0.024082 0.442319 0.294380 C\n0.749632 0.433701 0.293847 C\n0.926346 0.424043 0.847795 O\n0.243087 0.302125 0.354546 O\n0.868880 0.496710 0.698465 O\n0.361753 0.606262 0.851678 O\n0.307721 0.118648 0.446924 O\n0.484004 0.695116 0.985946 O\n0.627108 0.121810 0.071652 O\n0.573145 0.488478 0.929244 O\n0.857872 0.167804 0.941928 O\n0.686257 0.559755 0.479290 O\n0.071739 0.709081 0.251987 O\n0.860809 0.908680 0.268585 O\n0.926855 0.011522 0.429244 O\n0.426346 0.924043 0.652205 O\n0.426855 0.511522 0.070756 O\n0.320559 0.512900 0.696641 O\n0.984004 0.195116 0.514054 O\n0.368880 0.996710 0.801535 O\n0.139191 0.091320 0.731415 O\n0.179441 0.987100 0.196641 O\n0.138247 0.893738 0.351678 O\n0.389727 0.512429 0.392430 O\n0.131120 0.503290 0.301535 O\n0.861753 0.106262 0.648322 O\n0.186257 0.059755 0.020710 O\n0.631120 0.003290 0.198465 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"elements": [
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],
"chemical_system": "C-Cr-Fe-O-P",
"density": 1.8561302265137558,
"density_atomic": 0.05711772243588443,
"volume": 3011.324553304323,
"volume_molar": 10.543383915141138,
"formula_full": "Cr4 Fe16 P8 C72 O72",
"formula_reduced": "CrFe4P2(CO)18",
"formula_anonymous": "AB2C4D18E18",
"energy": -1320.471004,
"energy_per_atom": -7.677157,
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"band_gap": 0.6632,
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"updated_at": "2021-11-28T01:36:38.496000Z",
"spacegroup": 14
},
{
"id": "mp-1204006",
"created_at": "2022-09-04T14:46:08.090116Z",
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"elements": [
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"total_magnetization": 5.3e-06,
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"updated_at": "2021-11-28T01:37:24.274000Z",
"spacegroup": 14
},
{
"id": "mp-685698",
"created_at": "2022-09-04T14:43:47.988224Z",
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"density": 10.022737575764747,
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"formula_full": "Re32 Pb32 O108",
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"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
}
]
}