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{
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"results": [
{
"id": "mp-1521367",
"created_at": "2022-09-04T14:46:29.748917Z",
"structure_string": "Ba1 Nd1 Zr4 O12\n1.0\n0.000000 -4.177062 -4.179235\n0.000000 -4.177062 4.179235\n-8.295442 0.000000 0.000000\nBa Nd Zr O\n1 1 4 12\ndirect\n0.473690 0.526310 -0.000000 Ba\n0.032542 0.967458 0.500000 Nd\n0.515476 0.011797 0.253862 Zr\n0.515476 0.011797 0.746138 Zr\n0.988203 0.484524 0.746138 Zr\n0.988203 0.484524 0.253862 Zr\n0.276554 0.277389 0.252601 O\n0.722611 0.723446 0.252601 O\n0.722611 0.723446 0.747399 O\n0.276554 0.277389 0.747399 O\n0.225199 0.774801 0.242677 O\n0.800817 0.199183 0.311678 O\n0.800817 0.199183 0.688322 O\n0.225199 0.774801 0.757323 O\n0.519069 0.029485 -0.000000 O\n0.426886 0.983723 0.500000 O\n0.970515 0.480931 -0.000000 O\n0.016277 0.573114 0.500000 O\n",
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"spacegroup": 38
},
{
"id": "mp-1192126",
"created_at": "2022-09-04T14:46:29.757471Z",
"structure_string": "Zn4 Te2 Mo2 O14\n1.0\n8.576179 0.000000 0.000000\n0.000000 5.248012 0.000000\n0.000000 1.217809 7.256178\nZn Te Mo O\n4 2 2 14\ndirect\n0.461485 0.947228 0.512414 Zn\n0.961485 0.052772 0.487586 Zn\n0.639808 0.522994 0.238881 Zn\n0.139808 0.477006 0.761119 Zn\n0.751249 0.514943 0.644660 Te\n0.251249 0.485057 0.355340 Te\n0.469111 0.078021 0.984344 Mo\n0.969111 0.921979 0.015656 Mo\n0.942054 0.706084 0.633172 O\n0.442054 0.293916 0.366828 O\n0.650574 0.752452 0.453802 O\n0.150574 0.247548 0.546198 O\n0.445170 0.789256 0.157746 O\n0.945170 0.210744 0.842254 O\n0.791487 0.311915 0.456056 O\n0.291487 0.688085 0.543944 O\n0.620907 0.278674 0.051054 O\n0.120907 0.721326 0.948946 O\n0.291465 0.257797 0.948376 O\n0.791465 0.742203 0.051624 O\n0.527051 0.994315 0.766356 O\n0.027051 0.005685 0.233644 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.06736372537610888,
"volume": 326.5852634658844,
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"formula_full": "Zn4 Te2 Mo2 O14",
"formula_reduced": "Zn2TeMoO7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 4
},
{
"id": "mp-1222570",
"created_at": "2022-09-04T14:46:29.765454Z",
"structure_string": "Li2 W6 O18 F2\n1.0\n6.488639 3.745225 0.000000\n-6.488639 3.745225 0.000000\n0.000000 3.721950 7.680404\nLi W O F\n2 6 18 2\ndirect\n0.054738 0.803936 0.500090 Li\n0.803936 0.054738 0.000090 Li\n0.483367 0.232710 0.487302 W\n0.232710 0.483367 0.987302 W\n0.740014 0.489603 0.972458 W\n0.227047 0.978161 0.995262 W\n0.489603 0.740014 0.472458 W\n0.978161 0.227047 0.495262 W\n0.929523 0.387561 0.002008 O\n0.133911 0.175603 0.009491 O\n0.387561 0.929523 0.502008 O\n0.175603 0.133911 0.509491 O\n0.753961 0.931646 0.510502 O\n0.185623 0.507208 0.501607 O\n0.931646 0.753961 0.010502 O\n0.507208 0.185623 0.001607 O\n0.595235 0.343163 0.251885 O\n0.340661 0.091728 0.756459 O\n0.343163 0.595235 0.751885 O\n0.091728 0.340661 0.256459 O\n0.753550 0.289743 0.511108 O\n0.544183 0.507645 0.500712 O\n0.289743 0.753550 0.011108 O\n0.507645 0.544183 0.000712 O\n0.858101 0.609224 0.742706 O\n0.609224 0.858101 0.242706 O\n0.101162 0.848991 0.258411 F\n0.848991 0.101162 0.758411 F\n",
"nsites": 28,
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"elements": [
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"W",
"O",
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],
"chemical_system": "F-Li-O-W",
"density": 6.418627221590346,
"density_atomic": 0.07500883914818066,
"volume": 373.289339202887,
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"formula_full": "Li2 W6 O18 F2",
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"updated_at": "2021-11-28T01:37:38.839000Z",
"spacegroup": 9
},
{
"id": "mp-1184044",
"created_at": "2022-09-04T14:46:29.791161Z",
"structure_string": "Cu1 Hg1 O3\n1.0\n3.831720 0.000000 0.000000\n0.000000 3.831720 0.000000\n0.000000 0.000000 3.831720\nCu Hg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Hg",
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],
"chemical_system": "Cu-Hg-O",
"density": 9.213171513943983,
"density_atomic": 0.08887686085370765,
"volume": 56.257612521104434,
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"formula_full": "Cu1 Hg1 O3",
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"formula_anonymous": "ABC3",
"energy": -20.99000252,
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"updated_at": "2021-11-28T01:37:38.154000Z",
"spacegroup": 221
},
{
"id": "mp-16691",
"created_at": "2022-09-04T14:46:29.829410Z",
"structure_string": "Sr4 Li8 Ti24 O56\n1.0\n5.642853 -8.367803 0.000000\n5.642853 8.367803 0.000000\n0.000000 0.000000 11.561442\nSr Li Ti O\n4 8 24 56\ndirect\n0.353360 0.353360 0.121059 Sr\n0.646640 0.646640 0.878941 Sr\n0.853360 0.853360 0.378941 Sr\n0.146640 0.146640 0.621059 Sr\n0.058557 0.430989 0.121671 Li\n0.441443 0.069011 0.621671 Li\n0.930989 0.558557 0.378329 Li\n0.569011 0.941443 0.878329 Li\n0.941443 0.569011 0.878329 Li\n0.558557 0.930989 0.378329 Li\n0.069011 0.441443 0.621671 Li\n0.430989 0.058557 0.121671 Li\n0.491005 0.275877 0.385052 Ti\n0.008995 0.224123 0.885052 Ti\n0.775877 0.991005 0.114948 Ti\n0.724123 0.508995 0.614948 Ti\n0.508995 0.724123 0.614948 Ti\n0.243032 0.743032 0.250000 Ti\n0.991005 0.775877 0.114948 Ti\n0.224123 0.008995 0.885052 Ti\n0.275877 0.491005 0.385052 Ti\n0.234991 0.017634 0.359559 Ti\n0.265009 0.482366 0.859559 Ti\n0.517634 0.734991 0.140441 Ti\n0.982366 0.765009 0.640441 Ti\n0.765009 0.982366 0.640441 Ti\n0.256968 0.756968 0.750000 Ti\n0.482366 0.265009 0.859559 Ti\n0.017634 0.234991 0.359559 Ti\n0.760593 0.239407 0.500000 Ti\n0.739407 0.260593 0.000000 Ti\n0.239407 0.760593 0.500000 Ti\n0.260593 0.739407 0.000000 Ti\n0.743031 0.243031 0.250000 Ti\n0.756968 0.256968 0.750000 Ti\n0.734991 0.517634 0.140441 Ti\n0.354961 0.139395 0.758923 O\n0.590112 0.590112 0.633775 O\n0.909888 0.909888 0.133775 O\n0.090112 0.090112 0.866225 O\n0.409888 0.409888 0.366225 O\n0.355407 0.139871 0.482843 O\n0.144593 0.360129 0.982843 O\n0.639871 0.855407 0.017157 O\n0.860129 0.644593 0.517157 O\n0.644593 0.860129 0.517157 O\n0.855407 0.639871 0.017157 O\n0.360129 0.144593 0.982843 O\n0.139871 0.355407 0.482843 O\n0.916390 0.916390 0.622865 O\n0.583610 0.583610 0.122865 O\n0.416390 0.416390 0.877135 O\n0.083610 0.083610 0.377135 O\n0.360605 0.145039 0.258923 O\n0.139395 0.354961 0.758923 O\n0.645039 0.860605 0.241077 O\n0.854961 0.639395 0.741077 O\n0.639395 0.854961 0.741077 O\n0.371164 0.628836 0.000000 O\n0.145039 0.360605 0.258923 O\n0.367368 0.632632 0.500000 O\n0.132632 0.867368 0.000000 O\n0.632632 0.367368 0.500000 O\n0.867368 0.132632 0.000000 O\n0.146065 0.620722 0.378232 O\n0.353935 0.879278 0.878232 O\n0.120722 0.646065 0.121768 O\n0.379278 0.853935 0.621768 O\n0.853935 0.379278 0.621768 O\n0.646065 0.120722 0.121768 O\n0.879278 0.353935 0.878232 O\n0.620722 0.146065 0.378232 O\n0.363378 0.627868 0.250000 O\n0.136622 0.872132 0.750000 O\n0.127868 0.863378 0.250000 O\n0.372132 0.636622 0.750000 O\n0.636622 0.372132 0.750000 O\n0.863378 0.127868 0.250000 O\n0.872132 0.136622 0.750000 O\n0.627868 0.363378 0.250000 O\n0.880463 0.348107 0.371861 O\n0.619537 0.151893 0.871861 O\n0.848107 0.380463 0.128139 O\n0.651893 0.119537 0.628139 O\n0.119537 0.651893 0.628139 O\n0.380463 0.848107 0.128139 O\n0.151893 0.619537 0.871861 O\n0.348107 0.880463 0.371861 O\n0.871164 0.128836 0.500000 O\n0.628836 0.371164 0.000000 O\n0.128836 0.871164 0.500000 O\n0.860605 0.645039 0.241077 O\n",
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"elements": [
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"volume": 1091.8228634225354,
"volume_molar": 7.1468597483877865,
"formula_full": "Sr4 Li8 Ti24 O56",
"formula_reduced": "SrLi2Ti6O14",
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"spacegroup": 64
},
{
"id": "mp-1246166",
"created_at": "2022-09-04T14:46:29.838227Z",
"structure_string": "Zr1 Fe2 N2\n1.0\n3.030444 0.000016 0.000008\n-1.515208 2.624416 -0.000017\n0.000093 0.000012 6.552326\nZr Fe N\n1 2 2\ndirect\n0.000001 0.000000 0.000004 Zr\n0.666670 0.333336 0.342903 Fe\n0.333330 0.666664 0.657096 Fe\n0.666662 0.333329 0.772942 N\n0.333336 0.666671 0.227056 N\n",
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"formula_full": "Zr1 Fe2 N2",
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{
"id": "mp-731832",
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"structure_string": "Cs4 V2 O4 F8\n1.0\n3.158420 -7.522241 0.000000\n3.158420 7.522241 0.000000\n0.000000 0.000000 7.509090\nCs V O F\n4 2 4 8\ndirect\n0.266304 0.733696 0.250000 Cs\n0.733696 0.266304 0.750000 Cs\n0.950548 0.049452 0.250000 Cs\n0.049452 0.950548 0.750000 Cs\n0.622768 0.377232 0.250000 V\n0.377232 0.622768 0.750000 V\n0.734627 0.265373 0.250000 O\n0.265373 0.734627 0.750000 O\n0.491381 0.508619 0.250000 O\n0.508619 0.491381 0.750000 O\n0.825517 0.598548 0.427896 F\n0.598548 0.825517 0.572104 F\n0.825517 0.598548 0.072104 F\n0.598548 0.825517 0.927896 F\n0.174483 0.401452 0.572104 F\n0.401452 0.174483 0.427896 F\n0.174483 0.401452 0.927896 F\n0.401452 0.174483 0.072104 F\n",
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{
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"structure_string": "Fe1 Pt3\n1.0\n3.869624 0.000000 0.000000\n0.000000 3.869624 0.000000\n0.000000 0.000000 3.869624\nFe Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
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{
"id": "mp-1073940",
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"structure_string": "Mg12 Si10\n1.0\n5.356878 0.000000 0.000000\n-0.891603 6.025387 0.000000\n-1.180358 -2.815288 13.383861\nMg Si\n12 10\ndirect\n0.832960 0.536098 0.081322 Mg\n0.887588 0.233690 0.468066 Mg\n0.620021 0.904244 0.722162 Mg\n0.681940 0.416498 0.293509 Mg\n0.525624 0.873709 0.258147 Mg\n0.792034 0.461738 0.841909 Mg\n0.467782 0.341748 0.607320 Mg\n0.402549 0.790509 0.487582 Mg\n0.041208 0.069489 0.174516 Mg\n0.810022 0.994962 0.950467 Mg\n0.282425 0.738382 0.995091 Mg\n0.343533 0.239146 0.926056 Mg\n0.018658 0.850873 0.343846 Si\n0.868514 0.700897 0.498345 Si\n0.110521 0.851826 0.804983 Si\n0.333178 0.458758 0.131876 Si\n0.346946 0.192123 0.399481 Si\n0.128567 0.936383 0.643034 Si\n0.962928 0.279542 0.666507 Si\n0.193664 0.486032 0.307772 Si\n0.544185 0.124745 0.107985 Si\n0.298168 0.518821 0.786545 Si\n",
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{
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"structure_string": "La3 Mg3 Ga3\n1.0\n3.800960 -6.583456 0.000000\n3.800960 6.583456 0.000000\n0.000000 0.000000 4.625845\nLa Mg Ga\n3 3 3\ndirect\n0.000000 0.577482 0.000000 La\n0.422518 0.422518 0.000000 La\n0.577482 0.000000 0.000000 La\n0.000000 0.241823 0.500000 Mg\n0.758177 0.758177 0.500000 Mg\n0.241823 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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"elements": [
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],
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"density": 5.012264024843746,
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"volume": 231.50922912471103,
"volume_molar": 15.490901833645571,
"formula_full": "La3 Mg3 Ga3",
"formula_reduced": "LaMgGa",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:37.956000Z",
"spacegroup": 189
},
{
"id": "mp-771021",
"created_at": "2022-09-04T14:46:29.805156Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n0.027474 -6.788158 5.094053\n8.806981 0.139820 0.259809\n0.242314 6.819218 5.137412\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.126948 0.253655 0.136385 Na\n0.626910 0.253560 0.636279 Na\n0.880463 0.250408 0.380686 Na\n0.380552 0.250342 0.880673 Na\n0.120172 0.754822 0.615294 Na\n0.620191 0.754909 0.115293 Na\n0.272256 0.103834 0.507696 Li\n0.772252 0.103856 0.007762 Li\n0.888592 0.723845 0.854927 Li\n0.388641 0.723974 0.354960 Li\n0.725835 0.897315 0.507972 Li\n0.225825 0.897385 0.007955 Li\n0.509851 0.360803 0.263883 Mn\n0.987253 0.645488 0.224737 Mn\n0.009628 0.360637 0.763823 Mn\n0.487348 0.645404 0.724687 Mn\n0.233416 0.412422 0.480987 P\n0.733515 0.412400 0.981008 P\n0.761160 0.594270 0.508540 P\n0.261090 0.594319 0.008467 P\n0.975935 0.041941 0.742413 C\n0.475971 0.041998 0.242404 C\n0.028265 0.952230 0.273155 C\n0.528275 0.952217 0.773156 C\n0.069679 0.084304 0.329224 O\n0.569691 0.084269 0.829226 O\n0.100546 0.064667 0.865849 O\n0.600576 0.064663 0.365868 O\n0.894728 0.158892 0.654188 O\n0.394785 0.158955 0.154228 O\n0.367133 0.309621 0.442204 O\n0.867347 0.309638 0.942339 O\n0.183596 0.323446 0.621851 O\n0.683630 0.323510 0.121866 O\n0.082344 0.429854 0.327136 O\n0.582540 0.429742 0.827094 O\n0.708171 0.431849 0.458631 O\n0.208176 0.431851 0.958629 O\n0.295733 0.573987 0.525058 O\n0.795724 0.573998 0.025057 O\n0.901540 0.578423 0.673272 O\n0.401549 0.578530 0.173218 O\n0.822082 0.686385 0.377400 O\n0.322032 0.686425 0.877305 O\n0.616428 0.691781 0.533533 O\n0.116197 0.691756 0.033350 O\n0.119629 0.833013 0.341731 O\n0.619600 0.832982 0.841708 O\n0.899728 0.936641 0.151344 O\n0.399715 0.936653 0.651311 O\n0.928365 0.906031 0.702101 O\n0.428396 0.906102 0.202134 O\n",
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"elements": [
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],
"chemical_system": "C-Li-Mn-Na-O-P",
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"density_atomic": 0.08490709854072685,
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"volume_molar": 7.0926234243081545,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.56705507,
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"updated_at": "2021-11-28T01:37:40.830000Z",
"spacegroup": 1
},
{
"id": "mp-1214242",
"created_at": "2022-09-04T14:46:27.655318Z",
"structure_string": "Be6 Ag8 P6 Br2 O24\n1.0\n8.630320 0.000000 0.000000\n0.000000 8.630320 0.000000\n0.000000 0.000000 8.630320\nBe Ag P Br O\n6 8 6 2 24\ndirect\n0.250000 0.000000 0.500000 Be\n0.750000 0.000000 0.500000 Be\n0.500000 0.250000 0.000000 Be\n0.500000 0.750000 0.000000 Be\n0.000000 0.500000 0.250000 Be\n0.000000 0.500000 0.750000 Be\n0.172014 0.172014 0.172014 Ag\n0.827986 0.827986 0.172014 Ag\n0.827986 0.172014 0.827986 Ag\n0.672014 0.672014 0.672014 Ag\n0.172014 0.827986 0.827986 Ag\n0.327986 0.327986 0.672014 Ag\n0.672014 0.327986 0.327986 Ag\n0.327986 0.672014 0.327986 Ag\n0.250000 0.500000 0.000000 P\n0.750000 0.500000 0.000000 P\n0.000000 0.250000 0.500000 P\n0.000000 0.750000 0.500000 P\n0.500000 0.000000 0.250000 P\n0.500000 0.000000 0.750000 P\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.141724 0.149811 0.452940 O\n0.858276 0.850189 0.452940 O\n0.858276 0.149811 0.547060 O\n0.452940 0.141724 0.149811 O\n0.649811 0.641724 0.952940 O\n0.141724 0.850189 0.547060 O\n0.452940 0.858276 0.850189 O\n0.350189 0.358276 0.952940 O\n0.547060 0.858276 0.149811 O\n0.649811 0.358276 0.047060 O\n0.547060 0.141724 0.850189 O\n0.350189 0.641724 0.047060 O\n0.149811 0.452940 0.141724 O\n0.641724 0.952940 0.649811 O\n0.149811 0.547060 0.858276 O\n0.358276 0.047060 0.649811 O\n0.850189 0.547060 0.141724 O\n0.641724 0.047060 0.350189 O\n0.850189 0.452940 0.858276 O\n0.358276 0.952940 0.350189 O\n0.952940 0.649811 0.641724 O\n0.952940 0.350189 0.358276 O\n0.047060 0.350189 0.641724 O\n0.047060 0.649811 0.358276 O\n",
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"volume": 642.8071474751687,
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"formula_full": "Be6 Ag8 P6 Br2 O24",
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"updated_at": "2021-11-28T01:37:37.555000Z",
"spacegroup": 218
}
]
}