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{
"id": "mp-680298",
"created_at": "2022-09-04T14:46:12.805855Z",
"structure_string": "Rb24 Ta40 O112\n1.0\n7.455415 0.000000 0.000000\n0.000000 14.934423 0.000000\n0.000000 0.000000 25.648321\nRb Ta O\n24 40 112\ndirect\n0.272411 0.013243 0.480635 Rb\n0.870475 0.002824 0.381889 Rb\n0.227589 0.513243 0.980635 Rb\n0.376894 0.750000 0.206028 Rb\n0.272411 0.486757 0.480635 Rb\n0.727589 0.986757 0.519365 Rb\n0.123106 0.250000 0.706028 Rb\n0.370475 0.002824 0.118111 Rb\n0.651576 0.750000 0.792546 Rb\n0.727589 0.513243 0.519365 Rb\n0.370475 0.497176 0.118111 Rb\n0.876894 0.750000 0.293972 Rb\n0.870475 0.497176 0.381889 Rb\n0.848424 0.250000 0.292546 Rb\n0.227589 0.986757 0.980635 Rb\n0.629525 0.997176 0.881889 Rb\n0.772411 0.013243 0.019365 Rb\n0.772411 0.486757 0.019365 Rb\n0.129525 0.997176 0.618111 Rb\n0.129525 0.502824 0.618111 Rb\n0.348424 0.250000 0.207454 Rb\n0.623106 0.250000 0.793972 Rb\n0.629525 0.502824 0.881889 Rb\n0.151576 0.750000 0.707454 Rb\n0.370262 0.619295 0.356429 Ta\n0.916806 0.250000 0.938634 Ta\n0.416806 0.250000 0.561366 Ta\n0.892863 0.750000 0.945010 Ta\n0.410101 0.750000 0.944671 Ta\n0.629123 0.623137 0.652979 Ta\n0.083194 0.750000 0.061366 Ta\n0.392863 0.750000 0.554990 Ta\n0.129738 0.119295 0.856429 Ta\n0.910101 0.750000 0.555329 Ta\n0.870262 0.619295 0.143571 Ta\n0.142564 0.510828 0.244427 Ta\n0.564881 0.750000 0.056408 Ta\n0.870262 0.880705 0.143571 Ta\n0.142564 0.989172 0.244427 Ta\n0.435119 0.250000 0.943592 Ta\n0.089899 0.250000 0.444671 Ta\n0.064881 0.750000 0.443592 Ta\n0.857436 0.010828 0.755573 Ta\n0.629738 0.119295 0.643571 Ta\n0.129123 0.876863 0.847021 Ta\n0.935119 0.250000 0.556408 Ta\n0.357436 0.010828 0.744427 Ta\n0.870877 0.376863 0.152979 Ta\n0.370877 0.376863 0.347021 Ta\n0.129123 0.623137 0.847021 Ta\n0.870877 0.123137 0.152979 Ta\n0.107137 0.250000 0.054990 Ta\n0.642564 0.510828 0.255573 Ta\n0.607137 0.250000 0.445010 Ta\n0.129738 0.380705 0.856429 Ta\n0.370877 0.123137 0.347021 Ta\n0.642564 0.989172 0.255573 Ta\n0.370262 0.880705 0.356429 Ta\n0.589899 0.250000 0.055329 Ta\n0.629738 0.380705 0.643571 Ta\n0.583194 0.750000 0.438634 Ta\n0.357436 0.489172 0.744427 Ta\n0.629123 0.876863 0.652979 Ta\n0.857436 0.489172 0.755573 Ta\n0.713785 0.608771 0.203683 O\n0.987529 0.838098 0.499176 O\n0.177256 0.344088 0.399612 O\n0.850539 0.250000 0.013951 O\n0.908179 0.250000 0.170718 O\n0.419115 0.401579 0.690299 O\n0.149461 0.750000 0.986049 O\n0.656267 0.654039 0.100106 O\n0.465436 0.374758 0.575412 O\n0.705463 0.094212 0.206551 O\n0.487529 0.838098 0.000824 O\n0.347715 0.001808 0.377499 O\n0.794537 0.594212 0.706551 O\n0.044192 0.141757 0.086016 O\n0.919115 0.098421 0.809701 O\n0.843733 0.345961 0.600106 O\n0.455808 0.641757 0.586016 O\n0.156267 0.654039 0.399894 O\n0.583361 0.084329 0.307624 O\n0.012471 0.338098 0.500824 O\n0.580885 0.901579 0.309701 O\n0.213785 0.891229 0.296317 O\n0.286215 0.391229 0.796317 O\n0.675982 0.250000 0.912142 O\n0.676332 0.250000 0.518568 O\n0.847715 0.498192 0.122501 O\n0.083361 0.415671 0.192376 O\n0.343733 0.154039 0.899894 O\n0.824018 0.750000 0.412142 O\n0.098447 0.011126 0.724983 O\n0.449183 0.750000 0.362391 O\n0.487529 0.661902 0.000824 O\n0.965436 0.374758 0.924588 O\n0.598447 0.011126 0.775017 O\n0.965436 0.125242 0.924588 O\n0.098447 0.488874 0.724983 O\n0.713785 0.891229 0.203683 O\n0.901553 0.511126 0.275017 O\n0.823668 0.750000 0.018568 O\n0.847715 0.001808 0.122501 O\n0.919115 0.401579 0.809701 O\n0.822744 0.655912 0.600388 O\n0.205463 0.405788 0.293449 O\n0.080885 0.598421 0.190299 O\n0.080885 0.901579 0.190299 O\n0.847442 0.250000 0.415945 O\n0.465436 0.125242 0.575412 O\n0.401553 0.988874 0.224983 O\n0.294537 0.594212 0.793449 O\n0.916639 0.915671 0.807624 O\n0.786215 0.391229 0.703683 O\n0.323668 0.750000 0.481432 O\n0.175982 0.250000 0.587858 O\n0.347442 0.250000 0.084055 O\n0.419115 0.098421 0.690299 O\n0.083361 0.084329 0.192376 O\n0.580885 0.598421 0.309701 O\n0.324018 0.750000 0.087858 O\n0.649461 0.750000 0.513951 O\n0.843733 0.154039 0.600106 O\n0.416639 0.584329 0.692376 O\n0.152558 0.750000 0.584055 O\n0.949183 0.750000 0.137609 O\n0.512471 0.161902 0.999176 O\n0.916639 0.584329 0.807624 O\n0.050817 0.250000 0.862391 O\n0.591821 0.750000 0.670718 O\n0.583361 0.415671 0.307624 O\n0.534564 0.874758 0.424588 O\n0.401553 0.511126 0.224983 O\n0.350539 0.250000 0.486049 O\n0.955808 0.858243 0.913984 O\n0.955808 0.641757 0.913984 O\n0.677256 0.344088 0.100388 O\n0.901553 0.988874 0.275017 O\n0.322744 0.844088 0.899612 O\n0.705463 0.405788 0.206551 O\n0.286215 0.108771 0.796317 O\n0.213785 0.608771 0.296317 O\n0.794537 0.905788 0.706551 O\n0.408179 0.250000 0.329282 O\n0.416639 0.915671 0.692376 O\n0.012471 0.161902 0.500824 O\n0.294537 0.905788 0.793449 O\n0.512471 0.338098 0.999176 O\n0.034564 0.625242 0.075412 O\n0.822744 0.844088 0.600388 O\n0.156267 0.845961 0.399894 O\n0.322744 0.655912 0.899612 O\n0.091821 0.750000 0.829282 O\n0.987529 0.661902 0.499176 O\n0.677256 0.155912 0.100388 O\n0.044192 0.358243 0.086016 O\n0.652558 0.750000 0.915945 O\n0.343733 0.345961 0.899894 O\n0.177256 0.155912 0.399612 O\n0.652285 0.501808 0.622501 O\n0.550817 0.250000 0.637609 O\n0.652285 0.998192 0.622501 O\n0.152285 0.998192 0.877499 O\n0.347715 0.498192 0.377499 O\n0.152285 0.501808 0.877499 O\n0.034564 0.874758 0.075412 O\n0.544192 0.358243 0.413984 O\n0.205463 0.094212 0.293449 O\n0.786215 0.108771 0.703683 O\n0.455808 0.858243 0.586016 O\n0.176332 0.250000 0.981432 O\n0.656267 0.845961 0.100106 O\n0.544192 0.141757 0.413984 O\n0.598447 0.488874 0.775017 O\n0.534564 0.625242 0.424588 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Rb",
"Ta",
"O"
],
"chemical_system": "O-Rb-Ta",
"density": 6.443350969341133,
"density_atomic": 0.06163018284514568,
"volume": 2855.7435963190997,
"volume_molar": 9.771414722444453,
"formula_full": "Rb24 Ta40 O112",
"formula_reduced": "Rb3Ta5O14",
"formula_anonymous": "A3B5C14",
"energy": -1608.69895803,
"energy_per_atom": -9.140334988806819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1531.75495803,
"band_gap": 3.6027000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.198000Z",
"spacegroup": 62
},
{
"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-24355",
"created_at": "2022-09-04T14:41:15.908845Z",
"structure_string": "K16 Be16 H96 N48\n1.0\n11.297114 0.000000 0.000000\n0.000000 13.093196 0.000000\n0.000000 0.000000 13.287033\nK Be H N\n16 16 96 48\ndirect\n0.162533 0.461321 0.700896 K\n0.662533 0.538679 0.799104 K\n0.337467 0.961321 0.299104 K\n0.837467 0.038679 0.200896 K\n0.837467 0.538679 0.299104 K\n0.337467 0.461321 0.200896 K\n0.662533 0.038679 0.700896 K\n0.162533 0.961321 0.799104 K\n0.944149 0.341782 0.479943 K\n0.444149 0.658218 0.020057 K\n0.555851 0.841782 0.520057 K\n0.055851 0.158218 0.979943 K\n0.055851 0.658218 0.520057 K\n0.555851 0.341782 0.979943 K\n0.444149 0.158218 0.479943 K\n0.944149 0.841782 0.020057 K\n0.205067 0.449766 0.443438 Be\n0.794933 0.050234 0.943438 Be\n0.294933 0.949766 0.556562 Be\n0.294933 0.449766 0.943438 Be\n0.794933 0.550234 0.556562 Be\n0.205067 0.949766 0.056562 Be\n0.705067 0.050234 0.443438 Be\n0.969815 0.758860 0.253610 Be\n0.469815 0.241140 0.246390 Be\n0.530185 0.258860 0.746390 Be\n0.030185 0.741140 0.753610 Be\n0.030185 0.241140 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"updated_at": "2021-11-28T01:35:15.009000Z",
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{
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{
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0.604213 Cl\n0.978764 0.294923 0.373628 Cl\n0.578705 0.683841 0.705077 Cl\n0.126372 0.421295 0.605136 Cl\n0.088776 0.485181 0.357666 Cl\n0.604213 0.552106 0.802106 Cl\n0.578705 0.394864 0.873628 Cl\n0.705077 0.626372 0.021236 Cl\n0.683841 0.478764 0.105136 Cl\n0.642334 0.911224 0.514819 Cl\n0.642334 0.231111 0.127516 Cl\n0.794923 0.816159 0.921295 Cl\n0.126372 0.205077 0.521236 Cl\n0.816159 0.921295 0.794923 Cl\n0.197894 0.395787 0.447894 Cl\n0.750000 0.052106 0.447894 Cl\n0.750000 0.197894 0.302106 Cl\n0.302106 0.052106 0.104213 Cl\n0.683841 0.705077 0.578705 Cl\n0.078705 0.205077 0.183841 Cl\n0.705077 0.578705 0.683841 Cl\n0.588776 0.857666 0.985181 Cl\n0.078705 0.373628 0.894864 Cl\n0.183841 0.605136 0.978764 Cl\n0.205077 0.521236 0.126372 Cl\n0.794923 0.478764 0.873628 Cl\n0.816159 0.394864 0.021236 Cl\n0.921295 0.626372 0.105136 Cl\n0.411224 0.142334 0.014819 Cl\n0.294923 0.421295 0.316159 Cl\n0.921295 0.794923 0.816159 Cl\n0.316159 0.294923 0.421295 Cl\n0.697894 0.947894 0.895787 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Cl\n0.521236 0.894864 0.316159 Cl\n0.485181 0.627516 0.396405 Cl\n0.872484 0.014819 0.103595 Cl\n0.985181 0.588776 0.857666 Cl\n0.896405 0.268889 0.911224 Cl\n0.127516 0.642334 0.231111 Cl\n0.197894 0.302106 0.750000 Cl\n0.896405 0.127516 0.985181 Cl\n0.605136 0.978764 0.183841 Cl\n0.985181 0.896405 0.127516 Cl\n0.372484 0.603595 0.514819 Cl\n0.697894 0.250000 0.802106 Cl\n0.768889 0.872484 0.357666 Cl\n0.088776 0.103595 0.731111 Cl\n0.768889 0.396405 0.411224 Cl\n0.447894 0.750000 0.052106 Cl\n0.268889 0.857666 0.372484 Cl\n0.588776 0.231111 0.603595 Cl\n0.268889 0.911224 0.896405 Cl\n0.947894 0.552106 0.250000 Cl\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Zr",
"N",
"Cl"
],
"chemical_system": "Cl-N-Zr",
"density": 2.877169909895806,
"density_atomic": 0.03487073024794131,
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"volume_molar": 17.269901482362947,
"formula_full": "Zr48 N8 Cl120",
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"formula_anonymous": "AB6C15",
"energy": -1095.12183404,
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"updated_at": "2021-11-28T01:34:58.545000Z",
"spacegroup": 230
},
{
"id": "mp-1205479",
"created_at": "2022-09-04T14:44:26.605360Z",
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"elements": [
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"F"
],
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"density": 3.2660497748935886,
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"volume": 3299.09895188854,
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"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -864.12617897,
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"updated_at": "2021-11-28T01:36:37.644000Z",
"spacegroup": 4
}
]
}