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{
"id": "mp-671855",
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"structure_string": "K16 Nb16 Cl96\n1.0\n7.022944 0.000000 -0.129430\n0.000000 22.486065 0.000000\n-0.022392 0.000000 23.820546\nK Nb Cl\n16 16 96\ndirect\n0.262368 0.170771 0.837045 K\n0.751001 0.465325 0.066103 K\n0.748999 0.965325 0.433897 K\n0.751228 0.468106 0.568436 K\n0.248772 0.531894 0.431564 K\n0.248999 0.534675 0.933897 K\n0.737632 0.829229 0.162955 K\n0.251228 0.031894 0.068436 K\n0.251001 0.034675 0.566103 K\n0.250707 0.898893 0.298761 K\n0.749293 0.101107 0.701239 K\n0.249293 0.398893 0.201239 K\n0.237632 0.670771 0.662955 K\n0.750707 0.601107 0.798761 K\n0.762368 0.329229 0.337045 K\n0.748772 0.968106 0.931564 K\n0.248665 0.490051 0.751852 Nb\n0.253717 0.859749 0.482067 Nb\n0.751335 0.509949 0.248148 Nb\n0.748665 0.009949 0.251852 Nb\n0.746283 0.140251 0.517933 Nb\n0.750764 0.141603 0.018048 Nb\n0.749236 0.641603 0.481952 Nb\n0.244273 0.726044 0.224595 Nb\n0.753717 0.640251 0.982067 Nb\n0.246283 0.359749 0.017933 Nb\n0.250764 0.358397 0.518048 Nb\n0.249236 0.858397 0.981952 Nb\n0.755727 0.273956 0.775405 Nb\n0.744273 0.773956 0.724595 Nb\n0.251335 0.990051 0.748148 Nb\n0.255727 0.226044 0.275405 Nb\n0.503522 0.024866 0.810221 Cl\n0.753434 0.232355 0.474618 Cl\n0.007073 0.604376 0.040549 Cl\n0.990781 0.104600 0.954437 Cl\n0.253434 0.267645 0.974618 Cl\n0.976177 0.669567 0.913675 Cl\n0.249449 0.636014 0.272832 Cl\n0.507073 0.895624 0.540549 Cl\n0.531320 0.595756 0.044258 Cl\n0.492622 0.335889 0.584399 Cl\n0.240205 0.459792 0.065368 Cl\n0.009219 0.895400 0.045563 Cl\n0.740205 0.040208 0.565368 Cl\n0.488885 0.893856 0.049401 Cl\n0.483482 0.800921 0.665099 Cl\n0.504726 0.336697 0.080247 Cl\n0.254095 0.961589 0.945064 Cl\n0.000739 0.969592 0.683009 Cl\n0.523823 0.169567 0.586325 Cl\n0.516518 0.199079 0.334901 Cl\n0.011115 0.393856 0.450599 Cl\n0.248944 0.396380 0.713263 Cl\n0.490147 0.834642 0.918417 Cl\n0.524678 0.732282 0.789520 Cl\n0.976091 0.971940 0.186572 Cl\n0.748944 0.103620 0.213263 Cl\n0.007378 0.835889 0.915601 Cl\n0.009853 0.334642 0.581583 Cl\n0.492927 0.104376 0.459451 Cl\n0.746817 0.907155 0.292257 Cl\n0.019728 0.466336 0.820320 Cl\n0.737306 0.673888 0.678618 Cl\n0.468680 0.404244 0.955742 Cl\n0.023909 0.028060 0.813428 Cl\n0.988885 0.606144 0.549401 Cl\n0.476091 0.528060 0.686572 Cl\n0.961377 0.804672 0.655978 Cl\n0.504999 0.764296 0.279971 Cl\n0.538623 0.304672 0.844022 Cl\n0.253442 0.265707 0.476178 Cl\n0.753442 0.234293 0.976178 Cl\n0.992927 0.395624 0.959451 Cl\n0.751056 0.603620 0.286737 Cl\n0.995274 0.836697 0.419753 Cl\n0.495001 0.235704 0.720029 Cl\n0.038623 0.195328 0.344022 Cl\n0.500739 0.530408 0.183009 Cl\n0.983482 0.699079 0.165099 Cl\n-0.000739 0.030408 0.316991 Cl\n0.499261 0.469592 0.816991 Cl\n0.754095 0.538411 0.445064 Cl\n0.246566 0.767645 0.525382 Cl\n0.519728 0.033664 0.320320 Cl\n0.237306 0.826112 0.178618 Cl\n0.992622 0.164111 0.084399 Cl\n0.251056 0.896380 0.786737 Cl\n0.750551 0.363986 0.727168 Cl\n0.475322 0.267718 0.210480 Cl\n0.004999 0.735704 0.779971 Cl\n0.496478 0.975134 0.189779 Cl\n0.762694 0.173888 0.821382 Cl\n0.968680 0.095756 0.455742 Cl\n0.490781 0.395400 0.454437 Cl\n0.246817 0.592845 0.792257 Cl\n0.509219 0.604600 0.545563 Cl\n0.509853 0.165358 0.081583 Cl\n0.024678 0.767718 0.289520 Cl\n0.990147 0.665358 0.418417 Cl\n0.980272 0.533664 0.179680 Cl\n0.031320 0.904244 0.544258 Cl\n0.253183 0.092845 0.707743 Cl\n0.995001 0.264296 0.220029 Cl\n0.004726 0.163303 0.580247 Cl\n0.246558 0.765707 0.023822 Cl\n0.476177 0.830433 0.413675 Cl\n0.259795 0.959792 0.434632 Cl\n0.250551 0.136014 0.227168 Cl\n0.003522 0.475134 0.310221 Cl\n0.523909 0.471940 0.313428 Cl\n0.480272 0.966336 0.679680 Cl\n0.753183 0.407155 0.207743 Cl\n0.996478 0.524866 0.689779 Cl\n0.975322 0.232282 0.710480 Cl\n0.511115 0.106144 0.950599 Cl\n0.495274 0.663303 0.919753 Cl\n0.507378 0.664111 0.415601 Cl\n0.023823 0.330433 0.086325 Cl\n0.461377 0.695328 0.155978 Cl\n0.759795 0.540208 0.934632 Cl\n0.749449 0.863986 0.772832 Cl\n0.746566 0.732355 0.025382 Cl\n0.262694 0.326112 0.321382 Cl\n0.016518 0.300921 0.834901 Cl\n0.245905 0.461589 0.554936 Cl\n0.746558 0.734293 0.523822 Cl\n0.745905 0.038411 0.054936 Cl\n",
"nsites": 128,
"nelements": 3,
"elements": [
"K",
"Nb",
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],
"chemical_system": "Cl-K-Nb",
"density": 2.4347932128520338,
"density_atomic": 0.034027740685596185,
"volume": 3761.636753455745,
"volume_molar": 17.69773907601556,
"formula_full": "K16 Nb16 Cl96",
"formula_reduced": "KNbCl6",
"formula_anonymous": "ABC6",
"energy": -599.05848024,
"energy_per_atom": -4.680144376875,
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"is_stable": null,
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"energy_uncorrected": -540.11448024,
"band_gap": 1.9325,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.385000Z",
"spacegroup": 14
},
{
"id": "mp-776579",
"created_at": "2022-09-04T14:42:47.543606Z",
"structure_string": "Ba12 Y8 I48\n1.0\n14.335251 0.000000 0.000000\n0.000000 14.274782 0.000000\n0.000000 13.585488 18.370491\nBa Y I\n12 8 48\ndirect\n0.208510 0.447995 0.526961 Ba\n0.120455 0.720465 0.160361 Ba\n0.339707 0.981374 0.905666 Ba\n0.620455 0.279535 0.339639 Ba\n0.839707 0.018626 0.594334 Ba\n0.708510 0.552005 0.973039 Ba\n0.291490 0.447995 0.026961 Ba\n0.160293 0.981374 0.405666 Ba\n0.379545 0.720465 0.660361 Ba\n0.660293 0.018626 0.094334 Ba\n0.879545 0.279535 0.839639 Ba\n0.791490 0.552005 0.473039 Ba\n0.471760 0.626511 0.127346 Y\n0.971760 0.373489 0.372654 Y\n0.525034 0.120927 0.637949 Y\n0.025034 0.879073 0.862051 Y\n0.974966 0.120927 0.137949 Y\n0.474966 0.879073 0.362051 Y\n0.028240 0.626511 0.627346 Y\n0.528240 0.373489 0.872654 Y\n0.626544 0.804193 0.068431 I\n0.615619 0.360181 0.543399 I\n0.801003 0.532827 0.329648 I\n0.918117 0.105404 0.787778 I\n0.114992 0.545971 0.356912 I\n0.345893 0.820075 0.102173 I\n0.102568 0.924784 0.972804 I\n0.481375 0.149146 0.754808 I\n0.196693 0.016611 0.775984 I\n0.346256 0.236001 0.549249 I\n0.993370 0.480423 0.214377 I\n0.440869 0.702766 0.968678 I\n0.493370 0.519577 0.285623 I\n0.940869 0.297234 0.531322 I\n0.846256 0.763999 0.950751 I\n0.696693 0.983389 0.724016 I\n0.602568 0.075216 0.527196 I\n0.845893 0.179925 0.397827 I\n0.981375 0.850854 0.745192 I\n0.614992 0.454029 0.143088 I\n0.301003 0.467173 0.170352 I\n0.126544 0.195807 0.431569 I\n0.418117 0.894596 0.712222 I\n0.115619 0.639819 0.956601 I\n0.884381 0.360181 0.043399 I\n0.581883 0.105404 0.287778 I\n0.873456 0.804193 0.568431 I\n0.698997 0.532827 0.829648 I\n0.385008 0.545971 0.856912 I\n0.018625 0.149146 0.254808 I\n0.154107 0.820075 0.602173 I\n0.397432 0.924784 0.472804 I\n0.303307 0.016611 0.275984 I\n0.153744 0.236001 0.049249 I\n0.059131 0.702766 0.468678 I\n0.506630 0.480423 0.714377 I\n0.559131 0.297234 0.031322 I\n0.006630 0.519577 0.785623 I\n0.653744 0.763999 0.450751 I\n0.803307 0.983389 0.224016 I\n0.518625 0.850854 0.245192 I\n0.897432 0.075216 0.027196 I\n0.654107 0.179925 0.897827 I\n0.885008 0.454029 0.643088 I\n0.081883 0.894596 0.212222 I\n0.198997 0.467173 0.670352 I\n0.384381 0.639819 0.456601 I\n0.373456 0.195807 0.931569 I\n",
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"elements": [
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],
"chemical_system": "Ba-I-Y",
"density": 3.7328482938991874,
"density_atomic": 0.01808895017322396,
"volume": 3759.2010232112043,
"volume_molar": 33.29182015722632,
"formula_full": "Ba12 Y8 I48",
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"formula_anonymous": "A2B3C12",
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"updated_at": "2021-11-28T01:35:56.291000Z",
"spacegroup": 14
},
{
"id": "mp-1198926",
"created_at": "2022-09-04T14:39:58.391942Z",
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{
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"structure_string": "K24 P24 Se72\n1.0\n7.475556 -12.948042 0.000000\n7.475556 12.948042 0.000000\n0.000000 0.000000 19.275013\nK P Se\n24 24 72\ndirect\n0.076403 0.551508 0.543006 K\n0.975073 0.959100 0.205812 K\n0.192883 0.817065 0.699536 K\n0.691565 0.281522 0.696711 K\n0.093687 0.811345 0.362448 K\n0.475105 0.923597 0.209672 K\n0.448492 0.524895 0.876339 K\n0.188655 0.282342 0.695781 K\n0.696217 0.818196 0.702236 K\n0.040900 0.015973 0.539145 K\n0.589957 0.308435 0.363378 K\n0.717658 0.906313 0.029115 K\n0.981729 0.528854 0.872015 K\n0.574405 0.552117 0.546316 K\n0.624182 0.807117 0.366203 K\n0.471146 0.452874 0.205349 K\n0.977711 0.425595 0.212983 K\n0.447883 0.022289 0.879649 K\n0.181804 0.878022 0.035569 K\n0.121978 0.303783 0.368903 K\n0.984027 0.024927 0.872479 K\n0.182935 0.375818 0.032869 K\n0.547126 0.018271 0.538682 K\n0.718478 0.410043 0.030044 K\n0.769932 0.633824 0.340724 P\n0.866364 0.133649 0.673299 P\n0.297781 0.091667 0.232620 P\n0.795855 0.201803 0.898958 P\n0.863892 0.230068 0.007391 P\n0.866351 0.732714 0.006633 P\n0.366176 0.136108 0.674057 P\n0.373292 0.242155 0.006835 P\n0.799813 0.103121 0.232272 P\n0.908333 0.206114 0.565953 P\n0.371064 0.632347 0.675942 P\n0.401171 0.702447 0.567967 P\n0.367653 0.738717 0.009275 P\n0.868863 0.626708 0.673502 P\n0.297553 0.698723 0.901301 P\n0.798197 0.594052 0.232292 P\n0.757845 0.131137 0.340169 P\n0.303308 0.200187 0.898938 P\n0.793886 0.702219 0.899286 P\n0.267286 0.133636 0.339966 P\n0.405948 0.204145 0.565625 P\n0.896879 0.696692 0.565605 P\n0.261283 0.628936 0.342609 P\n0.301277 0.598829 0.234634 P\n0.705772 0.515251 0.677656 Se\n0.424192 0.401110 0.032485 Se\n0.820556 0.787537 0.562864 Se\n0.427427 0.298433 0.729422 Se\n0.755204 0.711169 0.177959 Se\n0.939708 0.391008 0.036756 Se\n0.221095 0.784110 0.873916 Se\n0.413852 0.791131 0.731620 Se\n0.683644 0.539032 0.895379 Se\n0.701567 0.128994 0.062755 Se\n0.961554 0.645203 0.229885 Se\n0.304112 0.540758 0.511228 Se\n0.324683 0.792861 0.562638 Se\n0.871006 0.572573 0.396088 Se\n0.931276 0.293631 0.732061 Se\n0.236646 0.695888 0.177895 Se\n0.208869 0.622721 0.064953 Se\n0.312408 0.792153 0.343831 Se\n0.955965 0.244796 0.844626 Se\n0.699518 0.043524 0.677766 Se\n0.845390 0.801123 0.343366 Se\n0.683649 0.038446 0.896551 Se\n0.796527 0.047276 0.508898 Se\n0.190853 0.932123 0.207283 Se\n0.198877 0.044268 0.676700 Se\n0.855388 0.316356 0.562046 Se\n0.419896 0.897312 0.037087 Se\n0.950566 0.055454 0.699745 Se\n0.563015 0.778905 0.540582 Se\n0.952724 0.749251 0.842231 Se\n0.976918 0.575808 0.699152 Se\n0.465087 0.262669 0.842799 Se\n0.741270 0.809147 0.873949 Se\n0.226086 0.284466 0.870447 Se\n0.451300 0.060292 0.703423 Se\n0.809479 0.294228 0.344322 Se\n0.608992 0.548700 0.370090 Se\n0.288831 0.044035 0.511293 Se\n0.797581 0.534913 0.509465 Se\n0.344007 0.300482 0.344433 Se\n0.715534 0.941620 0.203780 Se\n0.104888 0.049434 0.366411 Se\n0.067877 0.258730 0.540616 Se\n0.479746 0.687592 0.010497 Se\n0.468177 0.675317 0.229304 Se\n0.362355 0.068724 0.398727 Se\n0.914251 0.785655 0.729908 Se\n0.212463 0.033020 0.896198 Se\n0.744819 0.308905 0.870973 Se\n0.377279 0.586148 0.398286 Se\n0.207139 0.531823 0.895971 Se\n0.215890 0.436985 0.207249 Se\n0.214345 0.128596 0.063241 Se\n0.955732 0.154610 0.010033 Se\n0.944546 0.895112 0.033078 Se\n0.484749 0.190521 0.010989 Se\n0.058380 0.773914 0.537114 Se\n0.102688 0.522583 0.370420 Se\n0.459242 0.763354 0.844561 Se\n0.598890 0.023082 0.365818 Se\n0.737331 0.202419 0.176132 Se\n0.460968 0.144612 0.228713 Se\n0.207847 0.520254 0.677164 Se\n0.250749 0.203473 0.175564 Se\n0.354797 0.316351 0.563218 Se\n0.691095 0.435914 0.204307 Se\n0.564086 0.255181 0.537640 Se\n0.956476 0.655993 0.011100 Se\n0.966980 0.179444 0.229531 Se\n0.871404 0.085749 0.396575 Se\n0.477417 0.580104 0.703754 Se\n0.706369 0.637645 0.065394 Se\n",
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{
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{
"id": "mp-561455",
"created_at": "2022-09-04T14:41:16.909139Z",
"structure_string": "Ba32 Sb24 S68\n1.0\n14.015494 0.000000 0.000000\n0.000000 11.618297 0.000000\n0.000000 0.426819 22.885475\nBa Sb S\n32 24 68\ndirect\n0.842398 0.757192 0.929733 Ba\n0.157602 0.757192 0.429733 Ba\n0.343232 0.000000 0.750000 Ba\n0.495166 0.240301 0.101452 Ba\n0.516021 0.799179 0.618150 Ba\n0.516021 0.200821 0.881850 Ba\n0.504834 0.759699 0.898548 Ba\n0.161698 0.179569 0.884266 Ba\n0.483979 0.200821 0.381850 Ba\n0.497186 0.500000 0.750000 Ba\n0.838302 0.179569 0.384266 Ba\n0.841351 0.142911 0.885516 Ba\n0.161698 0.820431 0.615734 Ba\n0.158649 0.857089 0.114484 Ba\n0.495166 0.759699 0.398548 Ba\n0.169310 0.500000 0.750000 Ba\n0.830690 0.500000 0.250000 Ba\n0.169119 0.771278 0.910277 Ba\n0.158649 0.142911 0.385516 Ba\n0.483979 0.799179 0.118150 Ba\n0.842398 0.242808 0.570267 Ba\n0.153035 0.500000 0.250000 Ba\n0.157602 0.242808 0.070267 Ba\n0.656768 0.000000 0.250000 Ba\n0.841351 0.857089 0.614484 Ba\n0.838302 0.820431 0.115734 Ba\n0.502814 0.500000 0.250000 Ba\n0.504834 0.240301 0.601452 Ba\n0.169119 0.228722 0.589723 Ba\n0.830881 0.228722 0.089723 Ba\n0.830881 0.771278 0.410277 Ba\n0.846965 0.500000 0.750000 Ba\n0.308345 0.438113 0.424316 Sb\n0.017126 0.431948 0.424853 Sb\n0.998421 0.841627 0.279755 Sb\n0.332588 0.464335 0.908976 Sb\n0.347030 0.019632 0.994199 Sb\n0.998421 0.158373 0.220245 Sb\n0.308345 0.561887 0.075684 Sb\n0.320873 0.154344 0.223201 Sb\n0.017126 0.568052 0.075147 Sb\n0.691655 0.438113 0.924316 Sb\n0.667412 0.464335 0.408976 Sb\n0.667412 0.535665 0.091024 Sb\n0.982874 0.568052 0.575147 Sb\n0.320873 0.845656 0.276799 Sb\n0.652970 0.980368 0.005801 Sb\n0.982874 0.431948 0.924853 Sb\n0.679127 0.154344 0.723201 Sb\n0.679127 0.845656 0.776799 Sb\n0.652970 0.019632 0.494199 Sb\n0.001579 0.841627 0.779755 Sb\n0.347030 0.980368 0.505801 Sb\n0.691655 0.561887 0.575684 Sb\n0.332588 0.535665 0.591024 Sb\n0.001579 0.158373 0.720245 Sb\n0.847241 0.536747 0.049490 S\n0.332390 0.263797 0.485435 S\n0.002850 0.045105 0.629622 S\n0.992611 0.655252 0.833345 S\n0.174373 0.992820 0.503025 S\n0.642808 0.017448 0.113521 S\n0.710717 0.337050 0.831831 S\n0.020870 0.752399 0.020417 S\n0.825627 0.992820 0.003025 S\n0.171005 0.175837 0.740029 S\n0.289283 0.337050 0.331831 S\n0.334430 0.963668 0.366924 S\n0.644152 0.231839 0.487778 S\n0.289283 0.662950 0.168169 S\n0.295326 0.335870 0.170337 S\n0.327446 0.667792 0.672806 S\n0.665570 0.963668 0.866924 S\n0.490305 0.194112 0.242158 S\n0.327446 0.332208 0.827194 S\n0.992611 0.344748 0.666655 S\n0.525567 0.486541 0.897323 S\n0.332390 0.736203 0.014565 S\n0.509695 0.805888 0.757842 S\n0.020870 0.247601 0.479583 S\n0.324930 0.372241 0.660029 S\n0.667610 0.736203 0.514565 S\n0.672554 0.667792 0.172806 S\n0.828995 0.175837 0.240029 S\n0.007389 0.344748 0.166655 S\n0.002127 0.340667 0.329456 S\n0.525567 0.513459 0.602677 S\n0.295326 0.664130 0.329663 S\n0.174373 0.007180 0.996975 S\n0.667610 0.263797 0.985435 S\n0.704674 0.664130 0.829663 S\n0.675070 0.372241 0.160029 S\n0.152759 0.463253 0.950510 S\n0.847241 0.463253 0.450510 S\n0.672554 0.332208 0.327194 S\n0.474433 0.513459 0.102677 S\n0.979130 0.752399 0.520417 S\n0.355848 0.231839 0.987778 S\n0.355848 0.768161 0.512222 S\n0.152759 0.536747 0.549490 S\n0.997873 0.659333 0.670544 S\n0.324930 0.627759 0.839971 S\n0.509695 0.194112 0.742158 S\n0.007389 0.655252 0.333345 S\n0.828995 0.824163 0.259971 S\n0.997150 0.045105 0.129622 S\n0.665570 0.036332 0.633076 S\n0.171005 0.824163 0.759971 S\n0.825627 0.007180 0.496975 S\n0.357192 0.017448 0.613521 S\n0.644152 0.768161 0.012222 S\n0.997873 0.340667 0.829456 S\n0.979130 0.247601 0.979583 S\n0.490305 0.805888 0.257842 S\n0.334430 0.036332 0.133076 S\n0.675070 0.627759 0.339971 S\n0.474433 0.486541 0.397323 S\n0.642808 0.982552 0.386479 S\n0.704674 0.335870 0.670337 S\n0.002127 0.659333 0.170544 S\n0.710717 0.662950 0.668169 S\n0.997150 0.954895 0.370378 S\n0.357192 0.982552 0.886479 S\n0.002850 0.954895 0.870378 S\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"S"
],
"chemical_system": "Ba-S-Sb",
"density": 4.231851222898561,
"density_atomic": 0.03327444882062774,
"volume": 3726.5831409693865,
"volume_molar": 18.09839373287143,
"formula_full": "Ba32 Sb24 S68",
"formula_reduced": "Ba8Sb6S17",
"formula_anonymous": "A6B8C17",
"energy": -631.32534584,
"energy_per_atom": -5.091333434193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.12134584,
"band_gap": 1.3935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.26e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.393000Z",
"spacegroup": 13
}
]
}