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{
"id": "mp-1210468",
"created_at": "2022-09-04T14:47:07.443482Z",
"structure_string": "Sr4 Ca4 B56 H20 O104\n1.0\n-12.654181 0.000000 2.519741\n-0.032036 0.000000 -12.918823\n0.000000 -14.477282 0.000000\nSr Ca B H O\n4 4 56 20 104\ndirect\n0.767875 0.886094 0.333844 Sr\n0.232125 0.113906 0.666156 Sr\n0.232125 0.613906 0.833844 Sr\n0.767875 0.386094 0.166156 Sr\n0.739714 0.626588 0.741009 Ca\n0.260286 0.373412 0.258991 Ca\n0.260286 0.873412 0.241009 Ca\n0.739714 0.126588 0.758991 Ca\n0.959256 0.577192 0.204925 B\n0.040744 0.422808 0.795075 B\n0.040744 0.922808 0.704925 B\n0.959256 0.077192 0.295075 B\n0.453304 0.572342 0.742688 B\n0.546696 0.427658 0.257312 B\n0.546696 0.927658 0.242688 B\n0.453304 0.072342 0.757312 B\n0.422435 0.807102 0.553871 B\n0.577565 0.192897 0.446129 B\n0.577565 0.692898 0.053871 B\n0.422435 0.307103 0.946129 B\n0.955081 0.569406 0.744748 B\n0.044919 0.430594 0.255252 B\n0.044919 0.930594 0.244748 B\n0.955081 0.069406 0.755252 B\n0.691656 0.839996 0.759756 B\n0.308344 0.160004 0.240244 B\n0.308344 0.660004 0.259756 B\n0.691656 0.339996 0.740244 B\n0.918901 0.792739 0.958074 B\n0.081099 0.207261 0.041926 B\n0.081099 0.707261 0.458074 B\n0.918901 0.292739 0.541926 B\n0.912014 0.905856 0.568986 B\n0.087986 0.094144 0.431014 B\n0.087986 0.594144 0.068986 B\n0.912014 0.405856 0.931014 B\n0.372106 0.888708 0.699348 B\n0.627894 0.111292 0.300652 B\n0.627894 0.611292 0.199348 B\n0.372106 0.388708 0.800652 B\n0.768160 0.520315 0.938632 B\n0.231840 0.479685 0.061368 B\n0.231840 0.979685 0.438632 B\n0.768160 0.020315 0.561368 B\n0.878671 0.890664 0.820832 B\n0.121329 0.109336 0.179168 B\n0.121329 0.609336 0.320832 B\n0.878671 0.390664 0.679168 B\n0.995328 0.747068 0.312056 B\n0.004672 0.252932 0.687944 B\n0.004672 0.752932 0.812056 B\n0.995328 0.247068 0.187944 B\n0.511521 0.759602 0.694417 B\n0.488479 0.240398 0.305583 B\n0.488479 0.740398 0.194417 B\n0.511521 0.259602 0.805583 B\n0.814720 0.668095 0.250801 B\n0.185280 0.331905 0.749199 B\n0.185280 0.831905 0.750801 B\n0.814720 0.168095 0.249199 B\n0.550667 0.933639 0.799499 B\n0.449333 0.066361 0.200501 B\n0.449333 0.566361 0.299499 B\n0.550667 0.433639 0.700501 B\n0.908445 0.545535 0.475061 H\n0.091555 0.454465 0.524939 H\n0.091555 0.954465 0.975061 H\n0.908445 0.045535 0.024939 H\n0.635502 0.757511 0.459303 H\n0.364497 0.242489 0.540697 H\n0.364497 0.742489 0.959303 H\n0.635502 0.257511 0.040697 H\n0.776552 0.662941 0.557098 H\n0.223448 0.337059 0.442902 H\n0.223448 0.837059 0.057098 H\n0.776552 0.162941 0.942902 H\n0.779476 0.887570 0.141561 H\n0.220524 0.112430 0.858439 H\n0.220524 0.612430 0.641561 H\n0.779476 0.387570 0.358439 H\n0.632191 0.482408 0.458798 H\n0.367809 0.517592 0.541202 H\n0.367809 0.017592 0.958798 H\n0.632191 0.982408 0.041202 H\n0.626514 0.999850 0.281863 O\n0.373486 0.000150 0.718137 O\n0.373486 0.500150 0.781863 O\n0.626514 0.499850 0.218137 O\n0.588749 0.704170 0.958768 O\n0.411251 0.295830 0.041232 O\n0.411251 0.795830 0.458768 O\n0.588749 0.204170 0.541232 O\n0.873934 0.862778 0.486525 O\n0.126066 0.137222 0.513474 O\n0.126066 0.637222 0.986526 O\n0.873934 0.362778 0.013475 O\n0.980422 0.860490 0.783803 O\n0.019578 0.139510 0.216197 O\n0.019578 0.639510 0.283803 O\n0.980422 0.360490 0.716197 O\n0.937543 0.670558 0.755333 O\n0.062457 0.329442 0.244667 O\n0.062457 0.829442 0.255333 O\n0.937543 0.170558 0.744667 O\n0.543185 0.543515 0.707627 O\n0.456815 0.456485 0.292373 O\n0.456815 0.956485 0.207627 O\n0.543185 0.043515 0.792373 O\n0.495754 0.757772 0.595257 O\n0.504246 0.242228 0.404743 O\n0.504246 0.742228 0.095257 O\n0.495754 0.257772 0.904743 O\n0.996108 0.884510 0.615355 O\n0.003892 0.115489 0.384645 O\n0.003892 0.615490 0.115355 O\n0.996108 0.384510 0.884645 O\n0.728198 0.591990 0.890665 O\n0.271802 0.408010 0.109335 O\n0.271802 0.908010 0.390665 O\n0.728198 0.091990 0.609335 O\n0.151651 0.914761 0.709505 O\n0.848349 0.085239 0.290495 O\n0.848349 0.585239 0.209505 O\n0.151651 0.414761 0.790495 O\n0.904083 0.278715 0.447724 O\n0.095917 0.721285 0.552276 O\n0.095917 0.221285 0.947724 O\n0.904083 0.778715 0.052276 O\n0.883234 0.745706 0.297103 O\n0.116766 0.254294 0.702897 O\n0.116766 0.754294 0.797103 O\n0.883234 0.245706 0.202897 O\n0.263574 0.018238 0.523380 O\n0.736426 0.981762 0.476620 O\n0.736426 0.481762 0.023380 O\n0.263574 0.518238 0.976620 O\n0.622229 0.759937 0.717244 O\n0.377771 0.240063 0.282756 O\n0.377771 0.740063 0.217244 O\n0.622229 0.259937 0.782756 O\n0.959705 0.964608 0.282298 O\n0.040295 0.035392 0.717702 O\n0.040295 0.535392 0.782298 O\n0.959705 0.464608 0.217702 O\n0.878609 0.502222 0.695954 O\n0.121391 0.497778 0.304046 O\n0.121391 0.997778 0.195954 O\n0.878609 0.002222 0.804046 O\n0.848097 0.974554 0.602526 O\n0.151903 0.025446 0.397474 O\n0.151903 0.525446 0.102526 O\n0.848097 0.474554 0.897474 O\n0.481457 0.864105 0.729931 O\n0.518543 0.135895 0.270069 O\n0.518543 0.635895 0.229931 O\n0.481457 0.364105 0.770069 O\n0.289268 0.820726 0.751741 O\n0.710732 0.179274 0.248259 O\n0.710732 0.679274 0.251741 O\n0.289268 0.320726 0.748259 O\n0.791555 0.821258 0.770557 O\n0.208445 0.178742 0.229443 O\n0.208445 0.678742 0.270557 O\n0.791555 0.321258 0.729443 O\n0.871054 0.868164 0.919236 O\n0.128946 0.131836 0.080764 O\n0.128946 0.631836 0.419236 O\n0.871054 0.368164 0.580764 O\n0.439799 0.674376 0.740977 O\n0.560201 0.325624 0.259023 O\n0.560201 0.825624 0.240977 O\n0.439799 0.174376 0.759023 O\n0.501801 0.882671 0.882046 O\n0.498199 0.117329 0.117954 O\n0.498199 0.617329 0.382046 O\n0.501801 0.382671 0.617954 O\n0.661533 0.931162 0.788566 O\n0.338467 0.068838 0.211434 O\n0.338467 0.568838 0.288566 O\n0.661533 0.431162 0.711434 O\n0.363323 0.867030 0.601197 O\n0.636677 0.132970 0.398803 O\n0.636677 0.632970 0.101197 O\n0.363323 0.367030 0.898803 O\n0.978992 0.735003 0.909632 O\n0.021008 0.264997 0.090368 O\n0.021008 0.764997 0.409632 O\n0.978992 0.235003 0.590368 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Sr",
"density": 1.963793965895021,
"density_atomic": 0.07939614756827601,
"volume": 2367.8730739212638,
"volume_molar": 7.5849281664722,
"formula_full": "Sr4 Ca4 B56 H20 O104",
"formula_reduced": "SrCaB14H5O26",
"formula_anonymous": "ABC5D14E26",
"energy": -1360.12645578,
"energy_per_atom": -7.234715190319149,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1288.67845578,
"band_gap": 0.0096999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 42.9517493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.872000Z",
"spacegroup": 14
},
{
"id": "mp-1215033",
"created_at": "2022-09-04T14:39:15.787141Z",
"structure_string": "B4 C96 Br4 N24 F48\n1.0\n0.000000 -10.993495 0.000000\n-11.180704 0.000000 1.023381\n0.000021 0.000000 -19.177555\nB C Br N F\n4 96 4 24 48\ndirect\n0.776279 0.490801 0.762919 B\n0.223721 0.509199 0.237081 B\n0.276279 0.509199 0.737081 B\n0.723721 0.490801 0.262919 B\n0.435439 0.852994 0.449890 C\n0.564561 0.147006 0.550110 C\n0.935439 0.147006 0.050110 C\n0.064561 0.852994 0.949890 C\n0.930216 0.729743 0.874569 C\n0.069784 0.270257 0.125431 C\n0.430216 0.270257 0.625431 C\n0.569784 0.729743 0.374569 C\n0.471620 0.773968 0.731341 C\n0.528380 0.226032 0.268659 C\n0.971620 0.226032 0.768659 C\n0.028380 0.773968 0.231341 C\n0.838246 0.800009 0.522270 C\n0.161754 0.199991 0.477730 C\n0.338246 0.199991 0.977730 C\n0.661754 0.800009 0.022270 C\n0.822643 0.585336 0.585678 C\n0.177357 0.414664 0.414322 C\n0.322643 0.414664 0.914322 C\n0.677357 0.585336 0.085678 C\n0.436552 0.638029 0.456728 C\n0.563448 0.361971 0.543272 C\n0.936552 0.361971 0.043272 C\n0.063448 0.638029 0.956728 C\n0.921886 0.337946 0.800957 C\n0.078114 0.662054 0.199043 C\n0.421886 0.662054 0.699043 C\n0.578114 0.337946 0.300957 C\n0.853442 0.688859 0.815384 C\n0.146558 0.311141 0.184616 C\n0.353442 0.311141 0.684616 C\n0.646558 0.688859 0.315384 C\n0.648881 0.689252 0.982610 C\n0.351119 0.310748 0.017390 C\n0.148881 0.310748 0.517390 C\n0.851119 0.689252 0.482610 C\n0.811987 0.492888 0.633825 C\n0.188013 0.507112 0.366175 C\n0.311987 0.507112 0.866175 C\n0.688013 0.492888 0.133825 C\n0.974947 0.842408 0.897905 C\n0.025053 0.157592 0.102095 C\n0.474947 0.157592 0.602095 C\n0.525053 0.842408 0.397905 C\n0.543822 0.862223 0.705760 C\n0.456178 0.137777 0.294240 C\n0.043822 0.137777 0.794240 C\n0.956178 0.862223 0.205760 C\n0.391974 0.751093 0.479617 C\n0.608026 0.248907 0.520383 C\n0.891974 0.248907 0.020383 C\n0.108026 0.751093 0.979617 C\n0.437680 0.782912 0.804058 C\n0.562320 0.217088 0.195942 C\n0.937680 0.217088 0.695942 C\n0.062320 0.782912 0.304058 C\n0.478481 0.878780 0.849026 C\n0.521519 0.121220 0.150974 C\n0.978481 0.121220 0.650974 C\n0.021519 0.878780 0.349026 C\n0.800218 0.674590 0.699240 C\n0.199782 0.325410 0.300760 C\n0.300218 0.325410 0.800760 C\n0.699782 0.674590 0.199240 C\n0.973941 0.625182 0.904686 C\n0.026059 0.374818 0.095314 C\n0.473941 0.374818 0.595314 C\n0.526059 0.625182 0.404685 C\n0.583192 0.958786 0.751305 C\n0.416808 0.041214 0.248695 C\n0.083192 0.041214 0.748695 C\n0.916808 0.958786 0.251305 C\n0.823735 0.804712 0.594616 C\n0.176265 0.195288 0.405384 C\n0.323735 0.195288 0.905384 C\n0.676265 0.804712 0.094616 C\n0.845581 0.582137 0.513924 C\n0.154419 0.417863 0.486076 C\n0.345581 0.417863 0.986076 C\n0.654419 0.582137 0.013924 C\n0.813478 0.698715 0.626497 C\n0.186522 0.301285 0.373503 C\n0.313478 0.301285 0.873503 C\n0.686522 0.698715 0.126497 C\n0.551194 0.966538 0.822631 C\n0.448806 0.033462 0.177369 C\n0.051194 0.033462 0.677369 C\n0.948806 0.966538 0.322631 C\n0.920346 0.521550 0.864659 C\n0.079654 0.478450 0.135341 C\n0.420346 0.478450 0.635341 C\n0.579654 0.521550 0.364659 C\n0.366848 0.676514 0.815208 C\n0.633152 0.323486 0.184792 C\n0.866848 0.323486 0.684792 C\n0.133152 0.676514 0.315208 C\n0.599860 0.449832 0.788702 Br\n0.400140 0.550168 0.211298 Br\n0.099860 0.550168 0.711298 Br\n0.900140 0.449832 0.288702 Br\n0.841038 0.567604 0.818472 N\n0.158962 0.432396 0.181528 N\n0.341038 0.432396 0.681528 N\n0.658962 0.567604 0.318472 N\n0.842572 0.376612 0.626408 N\n0.157428 0.623388 0.373592 N\n0.342572 0.623388 0.873592 N\n0.657428 0.376612 0.126408 N\n0.953495 0.405947 0.859399 N\n0.046505 0.594053 0.140601 N\n0.453495 0.594053 0.640601 N\n0.546505 0.405947 0.359399 N\n0.785983 0.552892 0.697874 N\n0.214017 0.447108 0.302126 N\n0.285983 0.447108 0.802126 N\n0.714017 0.552892 0.197874 N\n0.849640 0.380423 0.750448 N\n0.150360 0.619577 0.249552 N\n0.349640 0.619577 0.749552 N\n0.650360 0.380423 0.250448 N\n0.824815 0.743874 0.758342 N\n0.175185 0.256126 0.241658 N\n0.324815 0.256126 0.741658 N\n0.675185 0.743874 0.258342 N\n0.573358 0.856318 0.637292 F\n0.426642 0.143682 0.362708 F\n0.073358 0.143682 0.862708 F\n0.926642 0.856318 0.137292 F\n0.088845 0.937953 0.635367 F\n0.911155 0.062047 0.364633 F\n0.588845 0.062047 0.864633 F\n0.411155 0.937953 0.135367 F\n0.806339 0.235616 0.970225 F\n0.193661 0.764384 0.029775 F\n0.306339 0.764384 0.529775 F\n0.693661 0.235616 0.470225 F\n0.611052 0.457789 0.515726 F\n0.388948 0.542211 0.484274 F\n0.111052 0.542211 0.984274 F\n0.888948 0.457789 0.015726 F\n0.639749 0.478270 0.973907 F\n0.360251 0.521730 0.026093 F\n0.139749 0.521730 0.526093 F\n0.860251 0.478270 0.473907 F\n0.445601 0.889982 0.916930 F\n0.554399 0.110018 0.083070 F\n0.945601 0.110018 0.583070 F\n0.054399 0.889982 0.416930 F\n0.149966 0.952692 0.772383 F\n0.850034 0.047308 0.227617 F\n0.649966 0.047308 0.727617 F\n0.350034 0.952692 0.272383 F\n0.388115 0.960175 0.472194 F\n0.611885 0.039825 0.527806 F\n0.888115 0.039825 0.027806 F\n0.111885 0.960175 0.972194 F\n0.632766 0.688282 0.912861 F\n0.367234 0.311718 0.087139 F\n0.132766 0.311718 0.587139 F\n0.867234 0.688282 0.412861 F\n0.661707 0.900815 0.989502 F\n0.338293 0.099185 0.010498 F\n0.161707 0.099185 0.510498 F\n0.838293 0.900815 0.489502 F\n0.815942 0.911780 0.632141 F\n0.184058 0.088220 0.367859 F\n0.315942 0.088220 0.867859 F\n0.684058 0.911780 0.132141 F\n0.932872 0.940954 0.870656 F\n0.067128 0.059046 0.129344 F\n0.432872 0.059046 0.629344 F\n0.567128 0.940954 0.370656 F\n",
"nsites": 176,
"nelements": 5,
"elements": [
"B",
"C",
"Br",
"N",
"F"
],
"chemical_system": "B-Br-C-F-N",
"density": 1.9470831946903953,
"density_atomic": 0.07466456532987986,
"volume": 2357.209195853537,
"volume_molar": 8.065594078520686,
"formula_full": "B4 C96 Br4 N24 F48",
"formula_reduced": "BC24Br(NF2)6",
"formula_anonymous": "ABC6D12E24",
"energy": -1319.31255465,
"energy_per_atom": -7.496094060511364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1286.33655465,
"band_gap": 1.4867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0114188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.986000Z",
"spacegroup": 14
},
{
"id": "mp-704325",
"created_at": "2022-09-04T14:45:15.512507Z",
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"elements": [
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"updated_at": "2021-11-28T01:37:00.363000Z",
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{
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{
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},
{
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0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 0.205207 P\n0.572912 0.690444 0.705066 P\n0.614929 0.230042 0.155304 P\n0.115123 0.229968 0.655302 P\n0.866748 0.731174 0.404545 P\n0.366227 0.732626 0.903766 P\n0.484283 0.539399 0.992562 Pb\n0.555520 0.523801 0.492240 Pb\n0.053735 0.522785 0.992615 Pb\n0.429131 0.880552 0.239651 O\n0.929737 0.880622 0.739392 O\n0.451150 0.331076 0.239720 O\n0.951091 0.331180 0.739602 O\n0.879746 0.309144 0.239930 O\n0.379900 0.309082 0.739720 O\n0.131028 0.831988 0.489938 O\n0.633004 0.836424 0.990893 O\n0.704024 0.377152 0.490722 O\n0.195529 0.369813 0.992082 O\n0.681137 0.815956 0.491099 O\n0.180296 0.815921 0.991197 O\n0.186650 0.660102 0.424050 O\n0.698178 0.664864 0.920367 O\n0.460221 0.378133 0.420192 O\n0.960280 0.378141 0.920101 O\n0.918824 0.109338 0.423562 O\n0.416413 0.103535 0.923794 O\n0.668782 0.885861 0.173792 O\n0.168859 0.886137 0.673655 O\n0.216823 0.155786 0.174782 O\n0.717460 0.157811 0.673827 O\n0.938961 0.608863 0.174641 O\n0.438975 0.608894 0.674539 O\n0.416771 0.630670 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"formula_full": "Ca33 In4 P28 Pb3 O112",
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{
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"nsites": 248,
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"elements": [
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],
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"density": 1.0925210048467735,
"density_atomic": 0.08779114396484557,
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"volume_molar": 6.859622153245276,
"formula_full": "In4 Si16 H164 C60 O4",
"formula_reduced": "InSi4H41C15O",
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"updated_at": "2021-11-28T01:35:37.536000Z",
"spacegroup": 14
},
{
"id": "mp-685698",
"created_at": "2022-09-04T14:43:47.988224Z",
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O\n0.559138 0.189960 0.898972 O\n0.437212 0.814744 0.851353 O\n0.814734 0.814733 0.804224 O\n0.564064 0.181164 0.946701 O\n0.814744 0.437223 0.851350 O\n0.559142 0.559159 0.898970 O\n0.434449 0.434424 0.976857 O\n0.437758 0.811518 0.929900 O\n0.811537 0.437732 0.929899 O\n0.873731 0.873727 0.859853 O\n0.434454 0.816253 0.976855 O\n0.816263 0.434436 0.976857 O\n0.811527 0.811529 0.929899 O\n0.857087 0.857100 0.991091 O\n",
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"elements": [
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"density": 10.022737575764747,
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"formula_full": "Re32 Pb32 O108",
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"energy": -1351.91570083,
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"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
}
]
}