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{
"id": "mp-605688",
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"structure_string": "Gd4 H24 C24 Cl12 O36 F24\n1.0\n19.678609 0.000000 0.000000\n0.000000 9.665717 0.000000\n0.000000 4.368950 9.540406\nGd H C Cl O F\n4 24 24 12 36 24\ndirect\n0.428066 0.700513 0.474149 Gd\n0.071934 0.700513 0.974149 Gd\n0.571934 0.299487 0.525851 Gd\n0.928066 0.299487 0.025851 Gd\n0.512647 0.000873 0.364018 H\n0.214917 0.559083 0.006457 H\n0.943151 0.957778 0.217753 H\n0.284840 0.682209 0.575639 H\n0.112649 0.871969 0.663344 H\n0.887351 0.128031 0.336656 H\n0.285083 0.559083 0.506457 H\n0.315784 0.827557 0.236247 H\n0.785083 0.440917 0.993543 H\n0.815784 0.172443 0.263753 H\n0.215160 0.682209 0.075639 H\n0.784840 0.317791 0.924361 H\n0.056849 0.042222 0.782247 H\n0.487353 0.999127 0.635982 H\n0.714917 0.440917 0.493543 H\n0.987353 0.000873 0.864018 H\n0.443151 0.042222 0.282247 H\n0.684216 0.172443 0.763753 H\n0.184216 0.827557 0.736247 H\n0.012647 0.999127 0.135982 H\n0.715160 0.317791 0.424361 H\n0.556849 0.957778 0.717753 H\n0.612649 0.128031 0.836656 H\n0.387351 0.871969 0.163344 H\n0.460882 0.358043 0.757299 C\n0.670376 0.159730 0.329922 C\n0.349272 0.331594 0.345733 C\n0.060651 0.275209 0.414636 C\n0.560651 0.724791 0.085364 C\n0.939349 0.724791 0.585364 C\n0.414841 0.365123 0.410871 C\n0.585159 0.634877 0.589129 C\n0.914841 0.634877 0.089129 C\n0.664004 0.060884 0.244522 C\n0.650728 0.668406 0.654267 C\n0.039118 0.358043 0.257299 C\n0.849272 0.668406 0.154267 C\n0.539118 0.641957 0.242701 C\n0.335996 0.939116 0.755478 C\n0.170376 0.840270 0.170078 C\n0.835996 0.060884 0.744522 C\n0.085159 0.365123 0.910871 C\n0.329624 0.840270 0.670078 C\n0.960882 0.641957 0.742701 C\n0.150728 0.331594 0.845733 C\n0.829624 0.159730 0.829922 C\n0.439349 0.275209 0.914636 C\n0.164004 0.939116 0.255478 C\n0.345219 0.457579 0.165227 Cl\n0.857876 0.182885 0.568117 Cl\n0.349876 0.260303 0.931083 Cl\n0.154781 0.457579 0.665227 Cl\n0.849876 0.739697 0.568917 Cl\n0.650124 0.739697 0.068917 Cl\n0.845219 0.542421 0.334773 Cl\n0.150124 0.260303 0.431083 Cl\n0.654781 0.542421 0.834773 Cl\n0.642124 0.182885 0.068117 Cl\n0.357876 0.817115 0.931883 Cl\n0.142124 0.817115 0.431883 Cl\n0.963308 0.726234 0.067184 O\n0.997391 0.718108 0.788087 O\n0.088480 0.483217 0.932871 O\n0.966091 0.033178 0.136866 O\n0.690762 0.356389 0.487061 O\n0.115608 0.823831 0.114945 O\n0.411520 0.483217 0.432871 O\n0.939150 0.507928 0.803959 O\n0.502609 0.718108 0.288087 O\n0.884392 0.176169 0.885055 O\n0.533909 0.033178 0.636866 O\n0.364145 0.842545 0.252722 O\n0.809238 0.356389 0.987061 O\n0.002609 0.281892 0.211913 O\n0.271813 0.786130 0.668227 O\n0.060850 0.492072 0.196041 O\n0.560850 0.507928 0.303959 O\n0.228187 0.786130 0.168227 O\n0.635855 0.157455 0.747278 O\n0.728187 0.213870 0.331773 O\n0.439150 0.492072 0.696041 O\n0.771813 0.213870 0.831773 O\n0.536692 0.726234 0.567184 O\n0.190762 0.643611 0.012939 O\n0.911520 0.516783 0.067129 O\n0.033909 0.966822 0.863134 O\n0.497391 0.281892 0.711913 O\n0.384392 0.823831 0.614945 O\n0.036692 0.273766 0.932816 O\n0.864145 0.157455 0.247278 O\n0.588480 0.516783 0.567129 O\n0.135855 0.842545 0.752722 O\n0.615608 0.176169 0.385055 O\n0.466091 0.966822 0.363134 O\n0.309238 0.643611 0.512939 O\n0.463308 0.273766 0.432816 O\n0.036119 0.354398 0.487104 F\n0.706721 0.646348 0.586639 F\n0.533580 0.868034 0.022736 F\n0.114665 0.047985 0.201994 F\n0.793279 0.646348 0.086639 F\n0.223020 0.013038 0.254066 F\n0.466420 0.131966 0.977264 F\n0.293279 0.353652 0.413361 F\n0.966420 0.868034 0.522736 F\n0.346496 0.185641 0.358869 F\n0.385335 0.047985 0.701994 F\n0.776980 0.986962 0.745934 F\n0.885335 0.952015 0.798006 F\n0.653504 0.814359 0.641131 F\n0.723020 0.986962 0.245934 F\n0.963881 0.645602 0.512896 F\n0.153504 0.185641 0.858869 F\n0.463881 0.354398 0.987104 F\n0.206721 0.353652 0.913361 F\n0.276980 0.013038 0.754066 F\n0.846496 0.814359 0.141131 F\n0.033580 0.131966 0.477264 F\n0.536119 0.645602 0.012896 F\n0.614665 0.952015 0.298006 F\n",
"nsites": 124,
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],
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"volume_molar": 8.8130157481003,
"formula_full": "Gd4 H24 C24 Cl12 O36 F24",
"formula_reduced": "GdH6C6Cl3(O3F2)3",
"formula_anonymous": "AB3C6D6E6F9",
"energy": -787.72278782,
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"updated_at": "2021-11-28T01:35:38.186000Z",
"spacegroup": 14
},
{
"id": "mp-42599",
"created_at": "2022-09-04T14:42:12.227585Z",
"structure_string": "Na4 Y4 Ti4 Nb4 O24 F4\n1.0\n7.335220 0.000000 0.000000\n0.000000 7.335220 0.000000\n0.000000 0.000000 10.368825\nNa Y Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.000000 0.233974 0.500000 Na\n0.000000 0.766026 0.000000 Na\n0.233974 0.000000 0.250000 Na\n0.766026 0.000000 0.750000 Na\n0.500000 0.216296 0.500000 Y\n0.500000 0.783704 0.000000 Y\n0.783704 0.500000 0.750000 Y\n0.216296 0.500000 0.250000 Y\n0.266784 0.500000 0.750000 Ti\n0.500000 0.266784 0.000000 Ti\n0.733216 0.500000 0.250000 Ti\n0.500000 0.733216 0.500000 Ti\n0.739151 0.000000 0.250000 Nb\n0.000000 0.260849 0.000000 Nb\n0.000000 0.739151 0.500000 Nb\n0.260849 0.000000 0.750000 Nb\n0.050914 0.453896 0.866714 O\n0.250991 0.278228 0.075625 O\n0.453950 0.453950 0.875000 O\n0.546104 0.949086 0.383286 O\n0.546050 0.453950 0.125000 O\n0.546050 0.546050 0.375000 O\n0.721772 0.749009 0.174375 O\n0.721772 0.250991 0.325625 O\n0.749009 0.721772 0.575625 O\n0.949086 0.546104 0.366714 O\n0.949086 0.453896 0.133286 O\n0.935586 0.935586 0.375000 O\n0.050914 0.546104 0.633286 O\n0.064414 0.935586 0.625000 O\n0.064414 0.064414 0.875000 O\n0.278228 0.250991 0.674375 O\n0.250991 0.721772 0.424375 O\n0.278228 0.749009 0.825625 O\n0.453896 0.050914 0.883286 O\n0.453950 0.546050 0.625000 O\n0.453896 0.949086 0.616714 O\n0.546104 0.050914 0.116714 O\n0.749009 0.278228 0.924375 O\n0.935586 0.064414 0.125000 O\n0.747279 0.252721 0.625000 F\n0.252721 0.747279 0.125000 F\n0.252721 0.252721 0.375000 F\n0.747279 0.747279 0.875000 F\n",
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"elements": [
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],
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"formula_full": "Na4 Y4 Ti4 Nb4 O24 F4",
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"updated_at": "2021-11-28T01:35:37.130000Z",
"spacegroup": 91
},
{
"id": "mp-729027",
"created_at": "2022-09-04T14:42:12.909907Z",
"structure_string": "Na1 Mn6 Al3 H42 S2 O38\n1.0\n11.387089 -4.800838 0.000000\n11.387089 4.800838 0.000000\n9.363039 0.000000 8.065193\nNa Mn Al H S O\n1 6 3 42 2 38\ndirect\n0.000000 0.000000 0.000000 Na\n0.166110 0.496349 0.833801 Mn\n0.833801 0.166110 0.496349 Mn\n0.496349 0.833801 0.166110 Mn\n0.833890 0.503651 0.166199 Mn\n0.166199 0.833890 0.503651 Mn\n0.503651 0.166199 0.833890 Mn\n0.835960 0.835960 0.835960 Al\n0.164040 0.164040 0.164040 Al\n0.500000 0.500000 0.500000 Al\n0.039975 0.326259 0.310136 H\n0.310136 0.039975 0.326259 H\n0.326259 0.310136 0.039975 H\n0.960025 0.673741 0.689864 H\n0.689864 0.960025 0.673741 H\n0.673741 0.689864 0.960025 H\n0.007804 0.979084 0.699409 H\n0.699409 0.007804 0.979084 H\n0.979084 0.699409 0.007804 H\n0.992196 0.020916 0.300591 H\n0.300591 0.992196 0.020916 H\n0.020916 0.300591 0.992196 H\n0.362677 0.626551 0.689835 H\n0.689835 0.362677 0.626551 H\n0.626551 0.689835 0.362677 H\n0.637323 0.373449 0.310165 H\n0.310165 0.637323 0.373449 H\n0.373449 0.310165 0.637323 H\n0.470088 0.638009 0.784313 H\n0.784313 0.470088 0.638009 H\n0.638009 0.784313 0.470088 H\n0.529912 0.361991 0.215687 H\n0.215687 0.529912 0.361991 H\n0.361991 0.215687 0.529912 H\n0.348721 0.549673 0.939603 H\n0.939603 0.348721 0.549673 H\n0.549673 0.939603 0.348721 H\n0.651279 0.450327 0.060397 H\n0.060397 0.651279 0.450327 H\n0.450327 0.060397 0.651279 H\n0.209324 0.853954 0.777320 H\n0.777320 0.209324 0.853954 H\n0.853954 0.777320 0.209324 H\n0.790676 0.146046 0.222680 H\n0.222680 0.790676 0.146046 H\n0.146046 0.222680 0.790676 H\n0.199334 0.029864 0.631727 H\n0.631727 0.199334 0.029864 H\n0.029864 0.631727 0.199334 H\n0.800666 0.970136 0.368273 H\n0.368273 0.800666 0.970136 H\n0.970136 0.368273 0.800666 H\n0.295326 0.295326 0.295326 S\n0.704674 0.704674 0.704674 S\n0.659353 0.659353 0.659353 O\n0.340647 0.340647 0.340647 O\n0.113953 0.392313 0.335165 O\n0.335165 0.113953 0.392313 O\n0.392313 0.335165 0.113953 O\n0.886047 0.607687 0.664835 O\n0.664835 0.886047 0.607687 O\n0.607687 0.664835 0.886047 O\n0.000723 0.295033 0.292139 O\n0.292139 0.000723 0.295033 O\n0.295033 0.292139 0.000723 O\n0.999277 0.704967 0.707861 O\n0.707861 0.999277 0.704967 O\n0.704967 0.707861 0.999277 O\n0.965162 0.964655 0.667800 O\n0.667800 0.965162 0.964655 O\n0.964655 0.667800 0.965162 O\n0.034838 0.035345 0.332200 O\n0.332200 0.034838 0.035345 O\n0.035345 0.332200 0.034838 O\n0.334080 0.621447 0.636709 O\n0.636709 0.334080 0.621447 O\n0.621447 0.636709 0.334080 O\n0.665920 0.378553 0.363291 O\n0.363291 0.665920 0.378553 O\n0.378553 0.363291 0.665920 O\n0.363987 0.640914 0.828281 O\n0.828281 0.363987 0.640914 O\n0.640914 0.828281 0.363987 O\n0.636013 0.359086 0.171719 O\n0.171719 0.636013 0.359086 O\n0.359086 0.171719 0.636013 O\n0.131142 0.972538 0.744131 O\n0.744131 0.131142 0.972538 O\n0.972538 0.744131 0.131142 O\n0.868858 0.027462 0.255869 O\n0.255869 0.868858 0.027462 O\n0.027462 0.255869 0.868858 O\n",
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"formula_full": "Na1 Mn6 Al3 H42 S2 O38",
"formula_reduced": "NaMn6Al3H42(SO19)2",
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"energy": -557.85975133,
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"updated_at": "2021-11-28T01:35:39.341000Z",
"spacegroup": 148
},
{
"id": "mp-540575",
"created_at": "2022-09-04T14:39:58.974030Z",
"structure_string": "Zn2 Hg4 H28 C8 N12 O26\n1.0\n3.309833 8.991152 0.000000\n-3.309833 8.991152 0.000000\n0.000000 1.451201 16.441166\nZn Hg H C N O\n2 4 28 8 12 26\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.792704 0.521486 0.085867 Hg\n0.478514 0.207296 0.414133 Hg\n0.207296 0.478514 0.914133 Hg\n0.521486 0.792704 0.585867 Hg\n0.199668 0.888256 0.252101 H\n0.111744 0.800332 0.247899 H\n0.800332 0.111744 0.747899 H\n0.888256 0.199668 0.752101 H\n0.183799 0.648540 0.092607 H\n0.351460 0.816201 0.407393 H\n0.816201 0.351460 0.907393 H\n0.648540 0.183799 0.592607 H\n0.934873 0.795908 0.086826 H\n0.204092 0.065127 0.413174 H\n0.065127 0.204092 0.913174 H\n0.795908 0.934873 0.586826 H\n0.933633 0.086885 0.161921 H\n0.913115 0.066367 0.338079 H\n0.066367 0.913115 0.838079 H\n0.086885 0.933633 0.661921 H\n0.702488 0.258965 0.123166 H\n0.741035 0.297512 0.376834 H\n0.297512 0.741035 0.876834 H\n0.258965 0.702488 0.623166 H\n0.579280 0.985957 0.129206 H\n0.014043 0.420720 0.370794 H\n0.420720 0.014043 0.870794 H\n0.985957 0.579280 0.629206 H\n0.751060 0.832801 0.196105 H\n0.167199 0.248940 0.303895 H\n0.248940 0.167199 0.803895 H\n0.832801 0.751060 0.696105 H\n0.480467 0.724844 0.054640 C\n0.275156 0.519533 0.445360 C\n0.519533 0.275156 0.945360 C\n0.724844 0.480467 0.554640 C\n0.110442 0.324282 0.103787 C\n0.675718 0.889558 0.396213 C\n0.889558 0.675718 0.896213 C\n0.324282 0.110442 0.603787 C\n0.306197 0.833394 0.035896 N\n0.166606 0.693803 0.464104 N\n0.693803 0.166606 0.964104 N\n0.833394 0.306197 0.535896 N\n0.290549 0.212626 0.114285 N\n0.787374 0.709451 0.385715 N\n0.709451 0.787374 0.885715 N\n0.212626 0.290549 0.614285 N\n0.593111 0.609020 0.282860 N\n0.390980 0.406889 0.217140 N\n0.406889 0.390980 0.717140 N\n0.609020 0.593111 0.782860 N\n0.065403 0.934597 0.250000 O\n0.934597 0.065403 0.750000 O\n0.940979 0.250310 0.943913 O\n0.749690 0.059021 0.556087 O\n0.059021 0.749690 0.056087 O\n0.250310 0.940979 0.443913 O\n0.853628 0.175947 0.111300 O\n0.824053 0.146372 0.388700 O\n0.146372 0.824053 0.888700 O\n0.175947 0.853628 0.611300 O\n0.734842 0.847619 0.137451 O\n0.152381 0.265158 0.362549 O\n0.265158 0.152381 0.862549 O\n0.847619 0.734842 0.637451 O\n0.553234 0.575269 0.353136 O\n0.424731 0.446766 0.146864 O\n0.446766 0.424731 0.646864 O\n0.575269 0.553234 0.853136 O\n0.447546 0.793862 0.248688 O\n0.206138 0.552454 0.251312 O\n0.552454 0.206138 0.751312 O\n0.793862 0.447546 0.748688 O\n0.775590 0.457389 0.249091 O\n0.542611 0.224410 0.250909 O\n0.224410 0.542611 0.750909 O\n0.457389 0.775590 0.749091 O\n",
"nsites": 80,
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"elements": [
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"volume": 978.5522758110596,
"volume_molar": 7.36622443244068,
"formula_full": "Zn2 Hg4 H28 C8 N12 O26",
"formula_reduced": "ZnHg2H14C4N6O13",
"formula_anonymous": "AB2C4D6E13F14",
"energy": -466.61533805,
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"updated_at": "2021-11-28T01:34:44.436000Z",
"spacegroup": 15
},
{
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},
{
"id": "mp-1234267",
"created_at": "2022-09-04T14:42:19.835131Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.144701 1.027982 -0.730099\n1.080447 6.487531 -0.740746\n-1.087552 -1.038941 8.812912\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.893623 0.843055 0.366194 Ca\n0.476653 0.447835 0.725047 La\n0.080922 0.134622 0.186617 La\n0.939718 0.408119 0.595987 Co\n0.537002 0.037006 0.964801 Co\n0.974221 0.535668 0.997877 Sb\n0.435737 0.930946 0.519020 Sb\n0.529879 0.457901 0.256387 Pb\n0.960966 0.948893 0.751006 Pb\n0.724414 0.097324 0.181605 O\n0.107904 0.514778 0.809484 O\n0.501385 0.079110 0.742276 O\n0.875475 0.526979 0.201811 O\n0.254268 0.758075 0.558300 O\n0.664241 0.723840 0.909361 O\n0.759874 0.198294 0.567863 O\n0.277853 0.284129 0.059811 O\n0.173243 0.234800 0.470168 O\n0.822074 0.298202 0.916077 O\n0.779592 0.707848 0.552878 O\n0.135717 0.749243 0.134095 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
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"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.4054122551112,
"density_atomic": 0.06300694247031087,
"volume": 333.29660473360195,
"volume_molar": 9.55790032636111,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
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"spacegroup": 1
},
{
"id": "mp-559534",
"created_at": "2022-09-04T14:40:54.110125Z",
"structure_string": "Ba10 Al4 In4 Ir2 Cl2 O26\n1.0\n2.971518 -5.146821 0.000000\n2.971518 5.146821 0.000000\n0.000000 0.000000 25.552576\nBa Al In Ir Cl O\n10 4 4 2 2 26\ndirect\n0.000000 0.000000 0.750000 Ba\n0.666667 0.333333 0.039722 Ba\n0.333333 0.666667 0.539722 Ba\n0.333333 0.666667 0.368408 Ba\n0.666667 0.333333 0.631592 Ba\n0.666667 0.333333 0.868408 Ba\n0.333333 0.666667 0.960278 Ba\n0.333333 0.666667 0.131592 Ba\n0.666667 0.333333 0.460278 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.682039 Al\n0.666667 0.333333 0.182039 Al\n0.666667 0.333333 0.317961 Al\n0.333333 0.666667 0.817961 Al\n0.000000 0.000000 0.887435 In\n0.000000 0.000000 0.112565 In\n0.000000 0.000000 0.387435 In\n0.000000 0.000000 0.612565 In\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.666667 0.333333 0.750000 Cl\n0.333333 0.666667 0.250000 Cl\n0.826711 0.653422 0.155928 O\n0.333333 0.666667 0.750000 O\n0.845448 0.690896 0.547678 O\n0.173289 0.826711 0.844072 O\n0.826711 0.173289 0.344072 O\n0.154552 0.845448 0.452322 O\n0.154552 0.845448 0.047678 O\n0.346578 0.173289 0.344072 O\n0.154552 0.309104 0.452322 O\n0.845448 0.154552 0.952322 O\n0.309104 0.154552 0.547678 O\n0.173289 0.826711 0.655928 O\n0.690896 0.845448 0.452322 O\n0.666667 0.333333 0.250000 O\n0.173289 0.346578 0.844072 O\n0.173289 0.346578 0.655928 O\n0.826711 0.653422 0.344072 O\n0.690896 0.845448 0.047678 O\n0.309104 0.154552 0.952322 O\n0.845448 0.154552 0.547678 O\n0.653422 0.826711 0.655928 O\n0.826711 0.173289 0.155928 O\n0.346578 0.173289 0.155928 O\n0.845448 0.690896 0.952322 O\n0.154552 0.309104 0.047678 O\n0.653422 0.826711 0.844072 O\n",
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"nelements": 6,
"elements": [
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"In",
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"Cl",
"O"
],
"chemical_system": "Al-Ba-Cl-In-Ir-O",
"density": 5.973794244102016,
"density_atomic": 0.06141283178017765,
"volume": 781.5956146072564,
"volume_molar": 9.805997517840854,
"formula_full": "Ba10 Al4 In4 Ir2 Cl2 O26",
"formula_reduced": "Ba5Al2In2IrClO13",
"formula_anonymous": "ABC2D2E5F13",
"energy": -324.79599349,
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"updated_at": "2021-11-28T01:35:23.464000Z",
"spacegroup": 194
}
]
}