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{
"id": "mp-1209450",
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"structure_string": "U2 H24 W6 C4 S4 N12 O20\n1.0\n4.354244 6.022335 0.000000\n-4.354244 6.022335 0.000000\n0.000000 5.885333 19.719311\nU H W C S N O\n2 24 6 4 4 12 20\ndirect\n0.740771 0.259229 0.250000 U\n0.259229 0.740771 0.750000 U\n0.615617 0.854871 0.108031 H\n0.384383 0.145129 0.891969 H\n0.145129 0.384383 0.391969 H\n0.854871 0.615617 0.608031 H\n0.842750 0.857854 0.596291 H\n0.157250 0.142146 0.403709 H\n0.142146 0.157250 0.903709 H\n0.857854 0.842750 0.096291 H\n0.344576 0.253621 0.057447 H\n0.655424 0.746379 0.942553 H\n0.746379 0.655424 0.442553 H\n0.253621 0.344576 0.557447 H\n0.738648 0.985608 0.429516 H\n0.261352 0.014392 0.570484 H\n0.014392 0.261352 0.070484 H\n0.985608 0.738648 0.929516 H\n0.505817 0.767645 0.021743 H\n0.494183 0.232355 0.978257 H\n0.232355 0.494183 0.478257 H\n0.767645 0.505817 0.521743 H\n0.776175 0.061803 0.497758 H\n0.223825 0.938197 0.502242 H\n0.938197 0.223825 0.002242 H\n0.061803 0.776175 0.997758 H\n0.236188 0.763812 0.250000 W\n0.763812 0.236188 0.750000 W\n0.243957 0.632677 0.115669 W\n0.756043 0.367323 0.884331 W\n0.367323 0.756043 0.384331 W\n0.632677 0.243957 0.615669 W\n0.774976 0.799745 0.014168 C\n0.225024 0.200255 0.985832 C\n0.200255 0.225024 0.485832 C\n0.799745 0.774976 0.514168 C\n0.291722 0.183310 0.211279 S\n0.708278 0.816690 0.788721 S\n0.816690 0.708278 0.288721 S\n0.183310 0.291722 0.711279 S\n0.744107 0.844433 0.076129 N\n0.255893 0.155567 0.923871 N\n0.155567 0.255893 0.423871 N\n0.844433 0.744107 0.576129 N\n0.785043 0.949129 0.475191 N\n0.214957 0.050871 0.524809 N\n0.050871 0.214957 0.024809 N\n0.949129 0.785043 0.975191 N\n0.368656 0.219473 0.010173 N\n0.631344 0.780527 0.989827 N\n0.780527 0.631345 0.489827 N\n0.219473 0.368656 0.510173 N\n0.680971 0.724883 0.355833 O\n0.319029 0.275117 0.644167 O\n0.275117 0.319029 0.144167 O\n0.724883 0.680971 0.855833 O\n0.811367 0.904138 0.248541 O\n0.188633 0.095862 0.751459 O\n0.095862 0.188633 0.251459 O\n0.904138 0.811367 0.748541 O\n0.407421 0.236298 0.249565 O\n0.592579 0.763702 0.750435 O\n0.763702 0.592579 0.250435 O\n0.236298 0.407421 0.749565 O\n0.695618 0.207969 0.343377 O\n0.304382 0.792031 0.656623 O\n0.792031 0.304382 0.156623 O\n0.207969 0.695618 0.843377 O\n0.387958 0.984900 0.194443 O\n0.612042 0.015100 0.805557 O\n0.015100 0.612042 0.305557 O\n0.984900 0.387958 0.694443 O\n",
"nsites": 72,
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"elements": [
"U",
"H",
"W",
"C",
"S",
"N",
"O"
],
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"density": 3.6410576245339263,
"density_atomic": 0.06961985143824037,
"volume": 1034.1877857046427,
"volume_molar": 8.65003391359177,
"formula_full": "U2 H24 W6 C4 S4 N12 O20",
"formula_reduced": "UH12W3C2S2(N3O5)2",
"formula_anonymous": "AB2C2D3E6F10G12",
"energy": -474.63598246,
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"updated_at": "2021-11-28T01:35:06.402000Z",
"spacegroup": 15
},
{
"id": "mp-1227900",
"created_at": "2022-09-04T14:40:43.358401Z",
"structure_string": "Ba1 Li1 Mg2 Al1 Si3 O10 F2\n1.0\n5.307475 0.000000 0.000000\n-2.645108 4.613770 0.000000\n-0.836582 -1.629474 10.131744\nBa Li Mg Al Si O F\n1 1 2 1 3 10 2\ndirect\n0.991104 0.991399 0.973505 Ba\n0.492289 0.498945 0.505758 Li\n0.168113 0.834958 0.502954 Mg\n0.839019 0.170564 0.502151 Mg\n0.258408 0.591651 0.767534 Al\n0.595715 0.259167 0.778551 Si\n0.741956 0.408174 0.229246 Si\n0.409024 0.745702 0.229362 Si\n0.487280 0.477643 0.844493 O\n0.535521 0.535922 0.164347 O\n0.942411 0.414344 0.846673 O\n0.424416 0.960985 0.847441 O\n0.053265 0.569868 0.162100 O\n0.569648 0.052450 0.160326 O\n0.194219 0.535759 0.599754 O\n0.541388 0.196661 0.619189 O\n0.799007 0.458732 0.385516 O\n0.464952 0.811908 0.385809 O\n0.873975 0.875834 0.603597 F\n0.118288 0.109336 0.391694 F\n",
"nsites": 20,
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"elements": [
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"Al",
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"O",
"F"
],
"chemical_system": "Al-Ba-F-Li-Mg-O-Si",
"density": 3.3606024027246675,
"density_atomic": 0.08061240716443921,
"volume": 248.1007664143127,
"volume_molar": 7.470488690054358,
"formula_full": "Ba1 Li1 Mg2 Al1 Si3 O10 F2",
"formula_reduced": "BaLiMg2AlSi3(O5F)2",
"formula_anonymous": "ABCD2E2F3G10",
"energy": -147.50339049000002,
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"updated_at": "2021-11-28T01:35:09.271000Z",
"spacegroup": 1
},
{
"id": "mp-706528",
"created_at": "2022-09-04T14:40:42.746893Z",
"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n7.505723 0.000000 0.000000\n-0.335624 8.934771 0.000000\n-1.412620 -3.734213 8.803597\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.775371 0.908183 0.885401 Cu\n0.224629 0.091817 0.114599 Cu\n0.750717 0.362816 0.966205 H\n0.249283 0.637184 0.033795 H\n0.717547 0.529920 0.679704 H\n0.282453 0.470080 0.320296 H\n0.938969 0.493495 0.728718 H\n0.061031 0.506505 0.271282 H\n0.799309 0.495087 0.366678 H\n0.200691 0.504913 0.633322 H\n0.434251 0.917799 0.253092 H\n0.565749 0.082201 0.746908 H\n0.857086 0.092948 0.383948 H\n0.142914 0.907052 0.616052 H\n0.626047 0.754786 0.468540 H\n0.373953 0.245214 0.531460 H\n0.773367 0.405077 0.335391 H\n0.226633 0.594923 0.664609 H\n0.699310 0.402804 0.121060 H\n0.300690 0.597196 0.878940 H\n0.742152 0.794355 0.154653 C\n0.257848 0.205645 0.845347 C\n0.652989 0.039136 0.087920 S\n0.347011 0.960864 0.912080 S\n0.893538 0.726083 0.815686 N\n0.106462 0.273917 0.184314 N\n0.846402 0.579745 0.738957 N\n0.153598 0.420255 0.261043 N\n0.665669 0.931588 0.199269 N\n0.334331 0.068412 0.800731 N\n0.817009 0.675140 0.129605 N\n0.182991 0.324860 0.870395 N\n0.024853 0.800232 0.504947 Cl\n0.975147 0.199768 0.495053 Cl\n0.738810 0.068504 0.728929 Cl\n0.261190 0.931496 0.271071 Cl\n0.486522 0.708699 0.511544 Cl\n0.513478 0.291301 0.488456 Cl\n0.671589 0.320805 0.017990 O\n0.328411 0.679195 0.982010 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
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"C",
"S",
"N",
"Cl",
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],
"chemical_system": "C-Cl-Cu-H-N-O-S",
"density": 1.6598939493388,
"density_atomic": 0.06775227443344208,
"volume": 590.3860842235617,
"volume_molar": 8.88847025484876,
"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
"formula_reduced": "CuH9CSN4Cl3O",
"formula_anonymous": "ABCDE3F4G9",
"energy": -194.91918835,
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"total_magnetization": 1.16e-05,
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"updated_at": "2021-11-28T01:35:07.152000Z",
"spacegroup": 2
},
{
"id": "mp-1198245",
"created_at": "2022-09-04T14:40:40.820615Z",
"structure_string": "Ga1 Si6 Bi1 H54 C18 N4 Cl4\n1.0\n9.790007 0.000000 0.000000\n0.445033 10.186140 0.000000\n4.698334 3.812292 11.273994\nGa Si Bi H C N Cl\n1 6 1 54 18 4 4\ndirect\n0.991993 0.688859 0.218884 Ga\n0.559310 0.225115 0.870037 Si\n0.354104 0.559117 0.814587 Si\n0.651542 0.611630 0.850945 Si\n0.549809 0.087282 0.273945 Si\n0.279991 0.288899 0.468200 Si\n0.115626 0.076532 0.407418 Si\n0.370390 0.352830 0.121745 Bi\n0.393443 0.030374 0.041656 H\n0.448679 0.995755 0.906179 H\n0.306410 0.107250 0.939947 H\n0.830517 0.228708 0.831281 H\n0.754236 0.067971 0.841688 H\n0.730133 0.106064 0.972374 H\n0.488354 0.325029 0.693993 H\n0.633653 0.214774 0.668140 H\n0.671635 0.386234 0.662552 H\n0.253313 0.313189 0.869691 H\n0.132457 0.438432 0.832626 H\n0.144486 0.395109 0.973846 H\n0.489630 0.713471 0.606249 H\n0.319883 0.637497 0.624424 H\n0.476947 0.539734 0.608606 H\n0.270386 0.710336 0.945988 H\n0.148434 0.701253 0.875216 H\n0.314315 0.809786 0.794079 H\n0.843276 0.440772 0.841317 H\n0.920284 0.614967 0.771329 H\n0.847247 0.534730 0.696108 H\n0.655977 0.788626 0.661493 H\n0.752192 0.848856 0.732829 H\n0.557031 0.845562 0.785530 H\n0.542410 0.673859 0.038350 H\n0.737855 0.696408 0.978370 H\n0.651924 0.529008 0.058607 H\n0.428483 0.863623 0.297751 H\n0.624409 0.868068 0.237345 H\n0.527494 0.953920 0.145579 H\n0.709571 0.251346 0.075581 H\n0.811771 0.133549 0.145882 H\n0.746414 0.279180 0.193633 H\n0.584937 0.118704 0.448740 H\n0.656357 0.964842 0.418973 H\n0.463460 0.968689 0.491923 H\n0.554964 0.341747 0.363306 H\n0.473157 0.444349 0.455783 H\n0.457280 0.485496 0.316045 H\n0.161194 0.101577 0.662838 H\n0.262425 0.231798 0.674969 H\n0.356588 0.102919 0.615671 H\n0.098776 0.457395 0.418971 H\n0.164488 0.488410 0.521248 H\n0.026193 0.352081 0.570931 H\n0.074535 0.182465 0.217673 H\n0.996334 0.009591 0.291833 H\n0.187382 0.038744 0.209623 H\n0.242382 0.857001 0.443122 H\n0.048299 0.824994 0.503484 H\n0.138671 0.888340 0.578767 H\n0.942804 0.129038 0.588743 H\n0.851693 0.057405 0.519949 H\n0.917308 0.235730 0.457751 H\n0.412692 0.077815 0.947019 C\n0.734730 0.152009 0.881280 C\n0.590354 0.295733 0.708768 C\n0.209334 0.411214 0.879399 C\n0.417919 0.616543 0.648273 C\n0.265818 0.709200 0.861817 C\n0.831435 0.542422 0.783472 C\n0.651188 0.789682 0.748365 C\n0.642549 0.627937 0.995410 C\n0.529611 0.929130 0.234835 C\n0.719111 0.199257 0.161666 C\n0.563715 0.030619 0.423291 C\n0.458501 0.398760 0.392894 C\n0.264707 0.168743 0.618493 C\n0.126921 0.406195 0.496696 C\n0.094328 0.078553 0.267507 C\n0.139516 0.895147 0.491000 C\n0.941993 0.131836 0.502442 C\n0.500217 0.358811 0.937906 N\n0.498752 0.502452 0.871453 N\n0.398509 0.193489 0.271780 N\n0.269432 0.194497 0.372240 N\n0.844303 0.695089 0.395582 Cl\n0.951108 0.858998 0.080312 Cl\n0.955449 0.484493 0.200871 Cl\n0.226136 0.708330 0.199385 Cl\n",
"nsites": 88,
"nelements": 7,
"elements": [
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"Bi",
"H",
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"N",
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],
"chemical_system": "Bi-C-Cl-Ga-H-N-Si",
"density": 1.3524485477812396,
"density_atomic": 0.07827304506763309,
"volume": 1124.269535239905,
"volume_molar": 7.6937606743119185,
"formula_full": "Ga1 Si6 Bi1 H54 C18 N4 Cl4",
"formula_reduced": "GaSi6BiH54C18(NCl)4",
"formula_anonymous": "ABC4D4E6F18G54",
"energy": -453.7926943400001,
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"updated_at": "2021-11-28T01:35:05.751000Z",
"spacegroup": 1
},
{
"id": "mp-1195523",
"created_at": "2022-09-04T14:41:14.300952Z",
"structure_string": "Tb4 H40 C24 S24 N12 O68 F72\n1.0\n-13.217928 0.000000 1.008404\n0.021416 0.000000 -13.227814\n0.000000 -18.788867 0.000000\nTb H C S N O F\n4 40 24 24 12 68 72\ndirect\n0.151366 0.212595 0.253839 Tb\n0.651366 0.712595 0.246161 Tb\n0.848634 0.787405 0.746161 Tb\n0.348634 0.287405 0.753839 Tb\n0.347439 0.104584 0.232108 H\n0.847439 0.604584 0.267892 H\n0.652561 0.895416 0.767892 H\n0.152561 0.395416 0.732108 H\n0.363075 0.218750 0.204089 H\n0.863075 0.718750 0.295911 H\n0.636925 0.781250 0.795911 H\n0.136925 0.281250 0.704089 H\n0.106178 0.189706 0.413755 H\n0.606178 0.689706 0.086245 H\n0.893822 0.810294 0.586245 H\n0.393822 0.310294 0.913755 H\n0.214108 0.247389 0.405611 H\n0.714108 0.747389 0.094389 H\n0.785892 0.752611 0.594389 H\n0.285892 0.252611 0.905611 H\n0.180230 0.987221 0.253064 H\n0.680230 0.487221 0.246936 H\n0.819770 0.012779 0.746936 H\n0.319770 0.512779 0.753064 H\n0.127718 0.009586 0.327596 H\n0.627718 0.509586 0.172404 H\n0.872282 0.990414 0.672404 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"id": "mp-1225303",
"created_at": "2022-09-04T14:42:13.235582Z",
"structure_string": "K1 Fe8 P8 H16 N7 O32 F8\n1.0\n-0.043291 6.364449 0.007588\n-0.072242 0.013519 10.941484\n13.202947 -0.082035 -0.091547\nK Fe P H N O F\n1 8 8 16 7 32 8\ndirect\n0.738754 0.118944 0.615950 K\n0.028469 0.407986 0.620164 Fe\n0.983740 0.923630 0.381032 Fe\n0.527257 0.909768 0.874262 Fe\n0.474171 0.412764 0.126973 Fe\n0.270895 0.161920 0.744284 Fe\n0.732139 0.667694 0.254105 Fe\n0.777885 0.658992 0.752350 Fe\n0.229841 0.164061 0.249310 Fe\n0.524725 0.412131 0.688665 P\n0.484001 0.917405 0.311756 P\n0.022690 0.914073 0.808968 P\n0.978653 0.416971 0.189620 P\n0.323692 0.181938 0.999577 P\n0.679340 0.681139 0.998663 P\n0.822712 0.681713 0.498877 P\n0.176247 0.168255 0.495495 P\n0.892359 0.436632 0.878241 H\n0.109405 0.936836 0.125560 H\n0.353027 0.926629 0.626985 H\n0.608239 0.443541 0.369069 H\n0.965441 0.290667 0.897610 H\n0.036975 0.790367 0.106683 H\n0.457043 0.785583 0.608430 H\n0.530402 0.298629 0.391583 H\n0.708763 0.327984 0.883193 H\n0.293409 0.827564 0.122306 H\n0.194135 0.809307 0.607365 H\n0.789115 0.332207 0.375017 H\n0.838557 0.370798 0.991426 H\n0.164294 0.866485 0.013594 H\n0.336674 0.860659 0.509038 H\n0.664549 0.379187 0.482095 H\n0.852313 0.356223 0.912389 N\n0.150400 0.855006 0.091698 N\n0.338038 0.845053 0.588035 N\n0.648186 0.363262 0.404238 N\n0.177268 0.569293 0.446295 N\n0.321906 0.571911 0.947122 N\n0.677759 0.070981 0.053373 N\n0.327898 0.437524 0.622655 O\n0.677145 0.946007 0.380497 O\n0.828416 0.941759 0.874879 O\n0.172433 0.441788 0.122915 O\n0.210529 0.171793 0.897644 O\n0.795788 0.674043 0.098995 O\n0.710918 0.669630 0.599241 O\n0.309623 0.187007 0.400351 O\n0.067422 0.021135 0.735799 O\n0.926733 0.525420 0.260991 O\n0.579696 0.519742 0.760376 O\n0.426696 0.024656 0.241329 O\n0.456218 0.296993 0.010084 O\n0.545459 0.795996 0.987098 O\n0.956445 0.795765 0.491186 O\n0.035127 0.283124 0.514710 O\n0.488562 0.294735 0.752625 O\n0.526506 0.802888 0.243236 O\n0.983267 0.796195 0.744938 O\n0.018577 0.300860 0.253536 O\n0.317761 0.147562 0.591469 O\n0.688501 0.648808 0.407207 O\n0.808554 0.646674 0.906807 O\n0.194961 0.148265 0.090356 O\n0.512390 0.066512 0.987967 O\n0.492083 0.567067 0.009342 O\n0.008519 0.563332 0.507681 O\n0.025810 0.058115 0.481514 O\n0.713347 0.388106 0.615297 O\n0.295752 0.892071 0.383456 O\n0.217027 0.898001 0.881301 O\n0.785433 0.397454 0.115445 O\n0.497947 0.037508 0.765632 F\n0.504369 0.544350 0.229520 F\n0.000676 0.536844 0.727828 F\n0.007670 0.040969 0.265938 F\n0.036282 0.279303 0.726446 F\n0.959561 0.787197 0.276115 F\n0.545137 0.781876 0.769712 F\n0.461296 0.284295 0.226487 F\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Fe",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-N-O-P",
"density": 2.7306848549805425,
"density_atomic": 0.0870203646816313,
"volume": 919.325037221854,
"volume_molar": 6.920380972927806,
"formula_full": "K1 Fe8 P8 H16 N7 O32 F8",
"formula_reduced": "KFe8P8H16N7(O4F)8",
"formula_anonymous": "AB7C8D8E8F16G32",
"energy": -537.84826975,
"energy_per_atom": -6.723103371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.12026975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0002267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.559000Z",
"spacegroup": 1
},
{
"id": "mp-1195565",
"created_at": "2022-09-04T14:42:16.187126Z",
"structure_string": "V2 Cu1 H14 C2 N2 O4 F8\n1.0\n6.241693 0.102608 2.597284\n2.023560 6.688045 1.038848\n0.024116 0.069540 7.637555\nV Cu H C N O F\n2 1 14 2 2 4 8\ndirect\n0.545020 0.657394 0.303149 V\n0.454980 0.342606 0.696851 V\n0.000000 0.500000 0.500000 Cu\n0.032372 0.908152 0.293033 H\n0.967628 0.091848 0.706967 H\n0.865846 0.147159 0.343174 H\n0.134154 0.852841 0.656826 H\n0.759836 0.983357 0.303374 H\n0.240164 0.016643 0.696626 H\n0.840383 0.217528 0.039230 H\n0.159617 0.782472 0.960770 H\n0.126407 0.135542 0.022168 H\n0.873593 0.864458 0.977832 H\n0.752769 0.657686 0.827846 H\n0.247231 0.342314 0.172154 H\n0.690691 0.820095 0.671351 H\n0.309309 0.179905 0.328649 H\n0.976208 0.087564 0.058751 C\n0.023792 0.912436 0.941249 C\n0.905235 0.026296 0.262960 N\n0.094765 0.973704 0.737040 N\n0.642995 0.628051 0.071537 O\n0.357005 0.371949 0.928463 O\n0.815584 0.708420 0.693296 O\n0.184416 0.291580 0.306704 O\n0.220735 0.727045 0.363664 F\n0.779265 0.272955 0.636336 F\n0.163342 0.375019 0.667801 F\n0.836658 0.624981 0.332199 F\n0.564157 0.370134 0.385173 F\n0.435843 0.629866 0.614827 F\n0.498877 0.941519 0.326057 F\n0.501123 0.058481 0.673943 F\n",
"nsites": 33,
"nelements": 7,
"elements": [
"V",
"Cu",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-Cu-F-H-N-O-V",
"density": 2.346373691681125,
"density_atomic": 0.10418638414587557,
"volume": 316.74004497358663,
"volume_molar": 5.780161015635362,
"formula_full": "V2 Cu1 H14 C2 N2 O4 F8",
"formula_reduced": "V2CuH14C2N2(OF2)4",
"formula_anonymous": "AB2C2D2E4F8G14",
"energy": -188.65956577,
"energy_per_atom": -5.716956538484848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.09356577,
"band_gap": 0.821,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0036812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.475000Z",
"spacegroup": 2
}
]
}