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{
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{
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"structure_string": "Li6 Fe2 Si2 O10\n1.0\n5.123865 0.000000 0.000000\n1.633397 5.511848 0.000000\n1.520560 1.105878 5.984187\nLi Fe Si O\n6 2 2 10\ndirect\n0.512832 0.244934 0.994394 Li\n0.298213 0.445635 0.398858 Li\n0.319084 0.950198 0.392392 Li\n0.680916 0.049802 0.607608 Li\n0.701787 0.554365 0.601142 Li\n0.487168 0.755066 0.005606 Li\n0.896727 0.345547 0.222861 Fe\n0.103273 0.654453 0.777139 Fe\n0.899325 0.848826 0.210679 Si\n0.100675 0.151174 0.789321 Si\n0.645671 0.119269 0.284040 O\n0.647153 0.668765 0.281663 O\n0.159211 0.045906 0.090714 O\n0.999751 0.759827 0.474182 O\n0.160639 0.579186 0.110569 O\n0.839361 0.420814 0.889431 O\n0.000249 0.240173 0.525818 O\n0.840789 0.954094 0.909286 O\n0.352847 0.331235 0.718337 O\n0.354329 0.880731 0.715960 O\n",
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},
{
"id": "mp-20474",
"created_at": "2022-09-04T14:43:59.279909Z",
"structure_string": "Mn2 Cu4 Ge2 S8\n1.0\n6.239575 0.000000 0.000000\n0.000000 6.504483 0.000000\n0.000000 0.000000 7.593164\nMn Cu Ge S\n2 4 2 8\ndirect\n0.502326 0.840898 0.000000 Mn\n0.002326 0.159102 0.500000 Mn\n0.009523 0.675168 0.751199 Cu\n0.009523 0.675168 0.248801 Cu\n0.509523 0.324832 0.251199 Cu\n0.509523 0.324832 0.748801 Cu\n0.501967 0.826470 0.500000 Ge\n0.001967 0.173530 0.000000 Ge\n0.377235 0.659004 0.741822 S\n0.877235 0.340996 0.758178 S\n0.877235 0.340996 0.241822 S\n0.377235 0.659004 0.258178 S\n0.366803 0.183878 0.000000 S\n0.886797 0.842665 0.000000 S\n0.866803 0.816122 0.500000 S\n0.386797 0.157335 0.500000 S\n",
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"formula_full": "Mn2 Cu4 Ge2 S8",
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},
{
"id": "mp-697850",
"created_at": "2022-09-04T14:43:59.281959Z",
"structure_string": "Li8 Cr4 P16 O48\n1.0\n10.159209 0.000000 0.000000\n0.000000 9.400030 0.000000\n0.000000 0.310534 9.466274\nLi Cr P O\n8 4 16 48\ndirect\n0.674566 0.605717 0.500839 Li\n0.177518 0.105254 0.995542 Li\n0.322482 0.105254 0.495542 Li\n0.825434 0.605717 0.000839 Li\n0.325434 0.394283 0.499161 Li\n0.677518 0.894746 0.504458 Li\n0.822482 0.894746 0.004458 Li\n0.174566 0.394283 0.999161 Li\n0.689620 0.252937 0.482047 Cr\n0.310380 0.747063 0.517953 Cr\n0.189620 0.747063 0.017953 Cr\n0.810380 0.252937 0.982047 Cr\n0.599675 0.732327 0.802535 P\n0.397374 0.511058 0.798215 P\n0.537610 0.238223 0.771971 P\n0.962390 0.238223 0.271971 P\n0.099675 0.267673 0.697465 P\n0.890561 0.040979 0.706373 P\n0.462390 0.761777 0.228029 P\n0.109439 0.959021 0.293627 P\n0.609439 0.040979 0.206373 P\n0.602626 0.488942 0.201785 P\n0.900325 0.732327 0.302535 P\n0.102626 0.511058 0.298215 P\n0.037610 0.761777 0.728029 P\n0.897374 0.488942 0.701785 P\n0.390561 0.959021 0.793627 P\n0.400325 0.267673 0.197465 P\n0.481177 0.832364 0.855304 O\n0.018823 0.832364 0.355304 O\n0.035176 0.419458 0.652122 O\n0.568537 0.653981 0.165680 O\n0.029725 0.754656 0.887221 O\n0.230120 0.956448 0.385549 O\n0.964824 0.580542 0.347878 O\n0.381735 0.536462 0.640717 O\n0.470275 0.754656 0.387221 O\n0.464824 0.419458 0.152122 O\n0.980518 0.907605 0.663789 O\n0.330322 0.739136 0.164906 O\n0.287004 0.547948 0.896118 O\n0.783056 0.752796 0.396035 O\n0.769880 0.043552 0.614451 O\n0.883919 0.745350 0.145734 O\n0.716944 0.752796 0.896035 O\n0.830322 0.260864 0.335094 O\n0.480518 0.092395 0.836211 O\n0.730120 0.043552 0.114451 O\n0.019482 0.092395 0.336211 O\n0.068537 0.346019 0.334320 O\n0.283056 0.247204 0.103965 O\n0.981177 0.167636 0.644696 O\n0.529725 0.245344 0.612779 O\n0.116081 0.254650 0.854266 O\n0.712996 0.452052 0.103882 O\n0.616081 0.745350 0.645734 O\n0.216944 0.247204 0.603965 O\n0.618265 0.463538 0.359283 O\n0.519482 0.907605 0.163789 O\n0.535176 0.580542 0.847878 O\n0.931463 0.653981 0.665680 O\n0.431463 0.346019 0.834320 O\n0.118265 0.536462 0.140717 O\n0.970275 0.245344 0.112779 O\n0.620798 0.047411 0.364622 O\n0.383919 0.254650 0.354266 O\n0.518823 0.167636 0.144696 O\n0.212996 0.547948 0.396118 O\n0.269880 0.956448 0.885549 O\n0.669678 0.260864 0.835094 O\n0.379202 0.952589 0.635378 O\n0.169678 0.739136 0.664906 O\n0.120798 0.952589 0.135378 O\n0.881735 0.463538 0.859283 O\n0.787004 0.452052 0.603882 O\n0.879202 0.047411 0.864622 O\n",
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"formula_full": "Li8 Cr4 P16 O48",
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{
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"created_at": "2022-09-04T14:43:59.284726Z",
"structure_string": "Ba17 U11 O42\n1.0\n8.959106 0.000000 0.000000\n-4.340050 10.001513 0.000000\n-0.169817 -1.923324 14.105128\nBa U O\n17 11 42\ndirect\n0.897055 0.786346 0.428723 Ba\n0.393021 0.789519 0.428337 Ba\n0.822999 0.644014 0.711086 Ba\n0.752480 0.496244 0.999957 Ba\n0.461594 0.925411 0.146305 Ba\n0.102945 0.213654 0.571277 Ba\n0.247520 0.503756 0.000043 Ba\n0.500000 0.500000 0.500000 Ba\n0.643397 0.785810 0.927864 Ba\n0.177001 0.355986 0.288914 Ba\n0.320900 0.639948 0.716141 Ba\n0.965159 0.932968 0.144647 Ba\n0.679100 0.360052 0.283859 Ba\n0.356603 0.214190 0.072136 Ba\n0.606979 0.210481 0.571663 Ba\n0.034841 0.067032 0.855353 Ba\n0.538406 0.074589 0.853695 Ba\n0.000000 0.500000 0.500000 U\n0.071014 0.642728 0.214204 U\n0.138572 0.779575 0.927345 U\n0.785548 0.072558 0.357230 U\n0.861428 0.220425 0.072655 U\n0.576107 0.649632 0.215775 U\n0.928986 0.357272 0.785796 U\n0.282201 0.064518 0.360901 U\n0.423893 0.350368 0.784225 U\n0.717799 0.935482 0.639099 U\n0.214452 0.927442 0.642770 U\n0.838955 0.664930 0.246134 O\n0.067577 0.709513 0.588738 O\n0.215289 0.864770 0.268708 O\n0.455966 0.918031 0.611430 O\n0.770538 0.479943 0.463167 O\n0.905509 0.753485 0.888099 O\n0.912218 0.402844 0.636342 O\n0.052919 0.678872 0.063652 O\n0.087782 0.597156 0.363658 O\n0.228976 0.881344 0.790466 O\n0.229462 0.520057 0.536833 O\n0.371114 0.802068 0.966260 O\n0.642842 0.851534 0.309698 O\n0.921229 0.423387 0.162022 O\n0.667665 0.754373 0.552533 O\n0.932423 0.290487 0.411262 O\n0.078771 0.576613 0.837978 O\n0.311351 0.633570 0.185214 O\n0.771024 0.118656 0.209534 O\n0.485532 0.543997 0.327263 O\n0.797954 0.037320 0.509868 O\n0.630435 0.833898 0.755252 O\n0.661398 0.757224 0.104847 O\n0.947081 0.321128 0.936348 O\n0.094491 0.246515 0.111901 O\n0.332335 0.245627 0.447467 O\n0.470979 0.530973 0.873864 O\n0.784711 0.135230 0.731292 O\n0.529021 0.469027 0.126136 O\n0.821035 0.036830 0.989245 O\n0.019924 0.046517 0.331979 O\n0.161045 0.335070 0.753866 O\n0.202046 0.962680 0.490132 O\n0.338602 0.242776 0.895153 O\n0.369565 0.166102 0.244748 O\n0.514468 0.456003 0.672737 O\n0.544034 0.081969 0.388570 O\n0.688649 0.366430 0.814786 O\n0.980076 0.953483 0.668021 O\n0.178965 0.963170 0.010755 O\n0.357158 0.148466 0.690302 O\n0.628886 0.197932 0.033740 O\n",
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{
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"structure_string": "Ce8 Sb8 Se20\n1.0\n5.990120 0.000000 0.000000\n0.000000 11.884802 0.000000\n0.000000 5.631199 14.822392\nCe Sb Se\n8 8 20\ndirect\n0.764474 0.663515 0.662998 Ce\n0.264474 0.836485 0.337002 Ce\n0.235526 0.336485 0.337002 Ce\n0.735526 0.163515 0.662998 Ce\n0.233270 0.188070 0.110945 Ce\n0.733270 0.311930 0.889055 Ce\n0.766730 0.811930 0.889055 Ce\n0.266730 0.688070 0.110945 Ce\n0.815114 0.520000 0.428170 Sb\n0.315114 0.980000 0.571830 Sb\n0.184886 0.480000 0.571830 Sb\n0.684886 0.020000 0.428170 Sb\n0.789255 0.943572 0.121067 Sb\n0.289255 0.556428 0.878933 Sb\n0.210745 0.056428 0.878933 Sb\n0.710745 0.443572 0.121067 Sb\n0.264183 0.794425 0.904747 Se\n0.764183 0.705575 0.095253 Se\n0.735817 0.205575 0.095253 Se\n0.235817 0.294425 0.904747 Se\n0.989459 0.159185 0.497134 Se\n0.489459 0.340815 0.502866 Se\n0.010541 0.840815 0.502866 Se\n0.510541 0.659185 0.497134 Se\n0.753411 0.397267 0.697512 Se\n0.253411 0.102733 0.302488 Se\n0.246589 0.602733 0.302488 Se\n0.746589 0.897267 0.697512 Se\n0.707357 0.063744 0.877958 Se\n0.207357 0.436256 0.122042 Se\n0.292643 0.936256 0.122042 Se\n0.792643 0.563744 0.877958 Se\n0.733979 0.354512 0.296618 Se\n0.233979 0.145488 0.703382 Se\n0.266021 0.645488 0.703382 Se\n0.766021 0.854512 0.296618 Se\n",
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{
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"created_at": "2022-09-04T14:43:59.307307Z",
"structure_string": "Sr28 Ca4 Ti20 Mn12 O80\n1.0\n0.014215 -0.019023 11.201335\n11.426018 0.008732 0.014584\n-5.708113 15.937032 -5.633916\nSr Ca Ti Mn O\n28 4 20 12 80\ndirect\n0.308021 0.059203 0.610414 Sr\n0.314294 0.558648 0.611681 Sr\n0.807800 0.062295 0.608804 Sr\n0.806638 0.564860 0.107930 Sr\n0.804619 0.557973 0.611336 Sr\n0.199828 0.433398 0.390560 Sr\n0.201410 0.440054 0.890830 Sr\n0.198524 0.936981 0.389572 Sr\n0.202185 0.939317 0.892637 Sr\n0.697587 0.436534 0.393432 Sr\n0.695963 0.443530 0.889627 Sr\n0.695837 0.937223 0.387344 Sr\n0.695528 0.936173 0.890630 Sr\n0.059232 0.293481 0.108820 Sr\n0.053757 0.296087 0.610327 Sr\n0.058124 0.804868 0.612118 Sr\n0.555539 0.291106 0.106930 Sr\n0.562329 0.297869 0.608819 Sr\n0.558357 0.799732 0.113156 Sr\n0.560827 0.798788 0.610316 Sr\n0.444370 0.199697 0.384768 Sr\n0.444487 0.198702 0.890222 Sr\n0.446156 0.702975 0.388092 Sr\n0.448911 0.704361 0.893092 Sr\n0.943988 0.200537 0.387291 Sr\n0.952212 0.196531 0.889951 Sr\n0.948067 0.706730 0.391323 Sr\n0.948926 0.701326 0.890908 Sr\n0.302812 0.066988 0.108345 Ca\n0.303531 0.565850 0.104087 Ca\n0.797905 0.065088 0.104453 Ca\n0.053855 0.786146 0.104198 Ca\n0.004339 0.996203 0.998247 Ti\n0.003257 0.000326 0.497592 Ti\n0.002437 0.493791 0.992568 Ti\n0.008115 0.505187 0.506618 Ti\n0.506291 0.001243 0.004575 Ti\n0.503277 0.999911 0.497573 Ti\n0.503602 0.497831 0.997702 Ti\n0.503853 0.499743 0.498284 Ti\n0.257052 0.252748 0.003908 Ti\n0.259635 0.252237 0.509394 Ti\n0.257139 0.754089 0.005987 Ti\n0.260054 0.752263 0.509608 Ti\n0.752332 0.248449 0.994345 Ti\n0.751930 0.247279 0.497012 Ti\n0.758478 0.754970 0.005099 Ti\n0.757624 0.751699 0.506150 Ti\n0.099507 0.080778 0.242207 Ti\n0.110616 0.588974 0.248669 Ti\n0.604434 0.585517 0.246577 Ti\n0.852228 0.410468 0.249132 Ti\n0.112165 0.096135 0.751041 Mn\n0.113005 0.596461 0.753166 Mn\n0.604468 0.094744 0.247606 Mn\n0.611092 0.093681 0.748857 Mn\n0.612936 0.596605 0.751695 Mn\n0.365049 0.399532 0.247553 Mn\n0.361172 0.408666 0.752647 Mn\n0.355320 0.905855 0.245789 Mn\n0.363270 0.907343 0.754155 Mn\n0.860701 0.404694 0.748520 Mn\n0.860442 0.902913 0.247718 Mn\n0.861288 0.906845 0.751335 Mn\n0.125788 0.123272 0.489417 O\n0.127199 0.122360 0.996429 O\n0.123727 0.619642 0.486232 O\n0.126554 0.622120 0.997687 O\n0.623718 0.121066 0.489681 O\n0.630467 0.125626 0.994809 O\n0.625599 0.622484 0.490911 O\n0.627511 0.623977 0.996212 O\n0.139355 0.386665 0.017958 O\n0.130067 0.373622 0.500933 O\n0.136783 0.882365 0.018576 O\n0.133488 0.872730 0.504101 O\n0.636271 0.378631 0.011512 O\n0.631528 0.377784 0.506043 O\n0.639903 0.880816 0.013269 O\n0.631701 0.873010 0.502834 O\n0.370737 0.120621 0.488372 O\n0.377402 0.121231 0.995208 O\n0.371273 0.619330 0.487492 O\n0.378117 0.619460 0.996734 O\n0.875115 0.117982 0.489263 O\n0.878391 0.121604 0.000149 O\n0.873974 0.618661 0.487623 O\n0.882470 0.619623 0.996600 O\n0.386656 0.386788 0.015387 O\n0.378769 0.375833 0.503276 O\n0.385192 0.885895 0.015699 O\n0.379638 0.875295 0.504493 O\n0.889135 0.384044 0.015493 O\n0.883769 0.381452 0.504863 O\n0.891604 0.887579 0.018693 O\n0.880753 0.876603 0.503614 O\n0.096839 0.101588 0.144141 O\n0.074567 0.078034 0.623743 O\n0.090527 0.609684 0.147938 O\n0.075677 0.582940 0.624236 O\n0.586136 0.085914 0.127167 O\n0.569740 0.078515 0.622217 O\n0.589175 0.592018 0.141173 O\n0.568195 0.581679 0.624405 O\n0.444955 0.418817 0.370383 O\n0.448030 0.416702 0.877078 O\n0.438686 0.918556 0.370383 O\n0.450839 0.918960 0.878512 O\n0.934325 0.408561 0.357471 O\n0.949333 0.414885 0.876056 O\n0.950246 0.917957 0.371212 O\n0.948959 0.919442 0.878530 O\n0.325582 0.284491 0.128851 O\n0.323148 0.295086 0.626296 O\n0.324424 0.781125 0.128935 O\n0.322739 0.791465 0.626445 O\n0.826969 0.293456 0.143234 O\n0.823486 0.293374 0.623612 O\n0.833311 0.789007 0.128363 O\n0.824344 0.791885 0.625403 O\n0.185694 0.195289 0.345766 O\n0.195931 0.210510 0.878474 O\n0.190307 0.704816 0.351695 O\n0.197668 0.708993 0.879685 O\n0.694198 0.207018 0.372328 O\n0.703441 0.209574 0.876291 O\n0.684784 0.697322 0.353958 O\n0.704951 0.707637 0.878717 O\n0.415454 0.072076 0.239791 O\n0.428828 0.073935 0.750897 O\n0.434566 0.568708 0.240145 O\n0.429266 0.575725 0.753131 O\n0.932663 0.070166 0.238989 O\n0.927354 0.073201 0.749549 O\n0.946433 0.555671 0.248493 O\n0.928949 0.574376 0.751228 O\n0.180958 0.443778 0.248992 O\n0.177067 0.425995 0.749927 O\n0.157548 0.928494 0.240098 O\n0.179350 0.927086 0.752306 O\n0.677018 0.433437 0.249474 O\n0.678520 0.425796 0.749972 O\n0.680860 0.931831 0.250195 O\n0.678586 0.926029 0.751203 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.487333438871414,
"density_atomic": 0.07062081984471563,
"volume": 2039.0587409864959,
"volume_molar": 8.527429691756291,
"formula_full": "Sr28 Ca4 Ti20 Mn12 O80",
"formula_reduced": "Sr7CaTi5Mn3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1171.18154633,
"energy_per_atom": -8.133205182847222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1096.20554633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.0162284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.402000Z",
"spacegroup": 1
},
{
"id": "mp-1221723",
"created_at": "2022-09-04T14:43:59.318469Z",
"structure_string": "Mn3 Co1 As2\n1.0\n3.689281 0.000000 0.000000\n0.000000 3.689281 0.000000\n0.000000 0.000000 6.136883\nMn Co As\n3 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.675625 Mn\n0.000000 0.500000 0.324375 Mn\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.267141 As\n0.000000 0.500000 0.732859 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Co",
"As"
],
"chemical_system": "As-Co-Mn",
"density": 7.4270037370943145,
"density_atomic": 0.07183232713947728,
"volume": 83.5278521375169,
"volume_molar": 8.383608049209894,
"formula_full": "Mn3 Co1 As2",
"formula_reduced": "Mn3CoAs2",
"formula_anonymous": "AB2C3",
"energy": -44.87382887,
"energy_per_atom": -7.4789714783333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.87382887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.465607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.497000Z",
"spacegroup": 115
},
{
"id": "mp-1207768",
"created_at": "2022-09-04T14:43:59.328143Z",
"structure_string": "Tm2 I6 O22\n1.0\n6.991915 0.000000 0.000000\n-2.637473 7.036646 0.000000\n-2.807276 -1.935422 10.029569\nTm I O\n2 6 22\ndirect\n0.101022 0.923722 0.289119 Tm\n0.898978 0.076278 0.710881 Tm\n0.722378 0.139810 0.339163 I\n0.277622 0.860190 0.660837 I\n0.318013 0.355835 0.574839 I\n0.681987 0.644165 0.425161 I\n0.265132 0.226854 0.042910 I\n0.734868 0.773146 0.957090 I\n0.742902 0.281062 0.109150 O\n0.257098 0.718938 0.890850 O\n0.708451 0.035645 0.489186 O\n0.291549 0.964355 0.510814 O\n0.067963 0.122178 0.130954 O\n0.932037 0.877822 0.869046 O\n0.623963 0.399600 0.464667 O\n0.376037 0.600400 0.535333 O\n0.429418 0.043161 0.249904 O\n0.570582 0.956839 0.750096 O\n0.091731 0.294589 0.908444 O\n0.908269 0.705411 0.091556 O\n0.141225 0.220397 0.405732 O\n0.858775 0.779603 0.594268 O\n0.235153 0.060295 0.746592 O\n0.764847 0.939705 0.253408 O\n0.095821 0.344465 0.639669 O\n0.904179 0.655535 0.360331 O\n0.439031 0.458532 0.151177 O\n0.560969 0.541468 0.848823 O\n0.220612 0.666457 0.276235 O\n0.779388 0.333543 0.723765 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Tm",
"I",
"O"
],
"chemical_system": "I-O-Tm",
"density": 4.883788014206801,
"density_atomic": 0.06079629885115507,
"volume": 493.4510910515736,
"volume_molar": 9.905439761627175,
"formula_full": "Tm2 I6 O22",
"formula_reduced": "TmI3O11",
"formula_anonymous": "AB3C11",
"energy": -157.40145198,
"energy_per_atom": -5.246715065999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.28745198,
"band_gap": 0.3402,
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"is_magnetic": true,
"total_magnetization": 8.0087226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.938000Z",
"spacegroup": 2
}
]
}