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{
"id": "mp-1207195",
"created_at": "2022-09-04T14:48:26.431602Z",
"structure_string": "Li2 Ti1 Bi1\n1.0\n0.000000 3.381877 3.381877\n3.381877 0.000000 3.381877\n3.381877 3.381877 0.000000\nLi Ti Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "mp-1193834",
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"structure_string": "Ti6 Ga16 Rh7\n1.0\n-6.107229 -6.107229 0.000000\n-6.107229 0.000000 -6.107229\n0.000000 -6.107229 -6.107229\nTi Ga Rh\n6 16 7\ndirect\n0.688853 0.311147 0.311147 Ti\n0.688853 0.311147 0.688853 Ti\n0.688853 0.688853 0.311147 Ti\n0.311147 0.688853 0.688853 Ti\n0.311147 0.688853 0.311147 Ti\n0.311147 0.311147 0.688853 Ti\n0.632515 0.122495 0.122495 Ga\n0.122495 0.632515 0.122495 Ga\n0.122495 0.122495 0.632515 Ga\n0.122495 0.122495 0.122495 Ga\n0.367485 0.877505 0.877505 Ga\n0.877505 0.367485 0.877505 Ga\n0.877505 0.877505 0.367485 Ga\n0.877505 0.877505 0.877505 Ga\n0.952196 0.349268 0.349268 Ga\n0.349268 0.952196 0.349268 Ga\n0.349268 0.349268 0.952196 Ga\n0.349268 0.349268 0.349268 Ga\n0.047804 0.650732 0.650732 Ga\n0.650732 0.047804 0.650732 Ga\n0.650732 0.650732 0.047804 Ga\n0.650732 0.650732 0.650732 Ga\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 29,
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"volume": 455.5778599544932,
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"formula_full": "Ti6 Ga16 Rh7",
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"updated_at": "2021-11-28T01:39:20.159000Z",
"spacegroup": 225
},
{
"id": "mp-1111433",
"created_at": "2022-09-04T14:48:26.431482Z",
"structure_string": "Cs2 Na1 Sc1 Cl6\n1.0\n0.000000 5.332471 5.332471\n5.332471 0.000000 5.332471\n5.332471 5.332471 0.000000\nCs Na Sc Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.764732 0.235268 0.235268 Cl\n0.235268 0.235268 0.764732 Cl\n0.235268 0.764732 0.764732 Cl\n0.235268 0.764732 0.235268 Cl\n0.764732 0.235268 0.764732 Cl\n0.764732 0.764732 0.235268 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.03297497671360215,
"volume": 303.26025964637023,
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"formula_full": "Cs2 Na1 Sc1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -44.88322153,
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"updated_at": "2021-11-28T01:39:11.362000Z",
"spacegroup": 225
},
{
"id": "mp-780849",
"created_at": "2022-09-04T14:48:26.428890Z",
"structure_string": "Li4 Mn8 Cr8 O32\n1.0\n5.862554 0.000000 0.000000\n-0.067962 10.119102 0.000000\n-0.013538 -3.381490 9.725711\nLi Mn Cr O\n4 8 8 32\ndirect\n0.500658 0.248902 0.251191 Li\n0.736956 0.995304 0.752740 Li\n0.000093 0.502056 0.001454 Li\n0.001004 0.997216 0.489636 Li\n0.006253 0.500640 0.497073 Mn\n0.998366 0.999894 0.003922 Mn\n0.246430 0.750733 0.502149 Mn\n0.249150 0.245073 0.995710 Mn\n0.499675 0.999817 0.497151 Mn\n0.498687 0.501708 0.000688 Mn\n0.750209 0.751801 0.999616 Mn\n0.748736 0.248762 0.999537 Mn\n0.255367 0.757386 0.001353 Cr\n0.251513 0.253846 0.502648 Cr\n0.497496 0.750330 0.249834 Cr\n0.498006 0.252201 0.751966 Cr\n0.741198 0.740143 0.497474 Cr\n0.751902 0.257245 0.505678 Cr\n0.004418 0.746864 0.750134 Cr\n0.001378 0.249291 0.249310 Cr\n0.003138 0.372819 0.601349 O\n0.996300 0.871491 0.103642 O\n0.991063 0.128323 0.895650 O\n0.223045 0.631063 0.611818 O\n0.218865 0.872684 0.891590 O\n0.274464 0.627310 0.108799 O\n0.228518 0.367053 0.385235 O\n0.273295 0.871764 0.389177 O\n0.226005 0.133128 0.114552 O\n0.273711 0.370762 0.889977 O\n0.275217 0.128907 0.609549 O\n0.504210 0.631523 0.898600 O\n0.500406 0.871017 0.604097 O\n0.497529 0.359986 0.102841 O\n0.500063 0.850475 0.111512 O\n0.494513 0.650368 0.389145 O\n0.505113 0.349262 0.613789 O\n0.501935 0.136262 0.396155 O\n0.504312 0.143698 0.883496 O\n0.724680 0.629860 0.110978 O\n0.724484 0.871751 0.390774 O\n0.785068 0.627769 0.608384 O\n0.782043 0.872187 0.884683 O\n0.724883 0.372727 0.891874 O\n0.722773 0.124340 0.615705 O\n0.778255 0.367610 0.385036 O\n0.771848 0.133996 0.115867 O\n0.991980 0.855703 0.612089 O\n0.000902 0.647411 0.893397 O\n0.004965 0.631615 0.396722 O\n0.003786 0.352494 0.106383 O\n0.997809 0.148388 0.392770 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.015512346742611,
"density_atomic": 0.09012663443393838,
"volume": 576.9659582497259,
"volume_molar": 6.681865796746409,
"formula_full": "Li4 Mn8 Cr8 O32",
"formula_reduced": "LiMn2Cr2O8",
"formula_anonymous": "AB2C2D8",
"energy": -420.98668634,
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"updated_at": "2021-11-28T01:39:09.307000Z",
"spacegroup": 1
},
{
"id": "mp-1206458",
"created_at": "2022-09-04T14:48:26.428440Z",
"structure_string": "Li1 La2 V1 O6\n1.0\n0.000000 3.864648 3.864648\n3.864648 0.000000 3.864648\n3.864648 3.864648 0.000000\nLi La V O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 V\n0.756903 0.243097 0.243097 O\n0.243097 0.756903 0.756903 O\n0.243097 0.756903 0.243097 O\n0.756903 0.243097 0.756903 O\n0.243097 0.243097 0.756903 O\n0.756903 0.756903 0.243097 O\n",
"nsites": 10,
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"elements": [
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"La",
"V",
"O"
],
"chemical_system": "La-Li-O-V",
"density": 6.209563868541468,
"density_atomic": 0.08662438682246894,
"volume": 115.44093259204652,
"volume_molar": 6.952015455349758,
"formula_full": "Li1 La2 V1 O6",
"formula_reduced": "LiLa2VO6",
"formula_anonymous": "ABC2D6",
"energy": -82.00951675,
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"spacegroup": 225
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{
"id": "mp-1219914",
"created_at": "2022-09-04T14:48:26.424283Z",
"structure_string": "Pr6 Cd1 Ge2 S14\n1.0\n5.166485 -8.948614 0.000000\n5.166485 8.948614 0.000000\n0.000000 0.000000 5.842863\nPr Cd Ge S\n6 1 2 14\ndirect\n0.642242 0.769907 0.754842 Pr\n0.127665 0.357758 0.754842 Pr\n0.230093 0.872335 0.754842 Pr\n0.358129 0.230295 0.249763 Pr\n0.872166 0.641871 0.249763 Pr\n0.769705 0.127834 0.249763 Pr\n0.000000 0.000000 0.514163 Cd\n0.333333 0.666667 0.169854 Ge\n0.666667 0.333333 0.664414 Ge\n0.742678 0.837164 0.282148 S\n0.094486 0.257322 0.282148 S\n0.162836 0.905514 0.282148 S\n0.255245 0.163730 0.768672 S\n0.908485 0.744755 0.768672 S\n0.836270 0.091515 0.768672 S\n0.333333 0.666667 0.545796 S\n0.666667 0.333333 0.041282 S\n0.479813 0.893464 0.014252 S\n0.413651 0.520187 0.014252 S\n0.106536 0.586349 0.014252 S\n0.520176 0.106497 0.510844 S\n0.586321 0.479824 0.510844 S\n0.893503 0.413679 0.510844 S\n",
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"volume": 540.2647678917974,
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"formula_full": "Pr6 Cd1 Ge2 S14",
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"updated_at": "2021-11-28T01:39:38.228000Z",
"spacegroup": 143
},
{
"id": "mp-865912",
"created_at": "2022-09-04T14:48:26.420085Z",
"structure_string": "Li1 Zn2 Rh1\n1.0\n0.000000 3.028461 3.028461\n3.028461 0.000000 3.028461\n3.028461 3.028461 0.000000\nLi Zn Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Li1 Zn2 Rh1",
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{
"id": "mp-1216359",
"created_at": "2022-09-04T14:48:26.416154Z",
"structure_string": "Y4 Cu19 Pb1\n1.0\n-3.577272 -3.577272 0.000000\n0.000000 3.577272 -3.577272\n6.998401 -10.575673 -10.575673\nY Cu Pb\n4 19 1\ndirect\n0.000826 0.500413 0.498761 Y\n0.507854 0.753927 0.738219 Y\n0.991665 0.995833 0.012502 Y\n0.496939 0.248469 0.254592 Y\n0.873468 0.936734 0.189798 Cu\n0.374133 0.187067 0.438800 Cu\n0.874444 0.437222 0.688334 Cu\n0.432606 0.465674 0.101720 Cu\n0.934472 0.720326 0.345202 Cu\n0.437355 0.973226 0.589420 Cu\n0.939932 0.222168 0.837899 Cu\n0.432606 0.966932 0.101720 Cu\n0.934472 0.214146 0.345202 Cu\n0.437355 0.464129 0.589420 Cu\n0.939932 0.717764 0.837899 Cu\n0.185626 0.592813 0.221562 Cu\n0.689143 0.844571 0.466286 Cu\n0.191396 0.095698 0.712906 Cu\n0.686512 0.343256 0.970232 Cu\n0.931348 0.465674 0.101720 Cu\n0.440652 0.720326 0.345202 Cu\n0.946452 0.973226 0.589420 Cu\n0.444337 0.222168 0.837899 Cu\n0.376477 0.688239 0.935284 Pb\n",
"nsites": 24,
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],
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"density": 8.160041614992762,
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"volume": 360.2287925704842,
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"spacegroup": 160
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{
"id": "mp-761944",
"created_at": "2022-09-04T14:48:26.404441Z",
"structure_string": "Li8 Fe4 Co12 O32\n1.0\n8.178184 -0.003673 0.000775\n-0.003668 8.174479 0.005750\n0.000728 0.005748 8.171100\nLi Fe Co O\n8 4 12 32\ndirect\n0.998272 0.997789 0.998698 Li\n0.252291 0.251772 0.251092 Li\n0.247408 0.746393 0.752326 Li\n0.501932 0.003048 0.497677 Li\n0.497411 0.502811 0.002619 Li\n0.752268 0.247761 0.747758 Li\n0.748601 0.751219 0.246342 Li\n0.002731 0.498649 0.502469 Li\n0.124727 0.873753 0.372623 Fe\n0.376136 0.127026 0.876053 Fe\n0.624723 0.622676 0.626637 Fe\n0.875649 0.378911 0.122495 Fe\n0.122994 0.128688 0.625564 Co\n0.124180 0.378852 0.872788 Co\n0.127749 0.624128 0.121792 Co\n0.371628 0.374889 0.621626 Co\n0.375647 0.621899 0.372652 Co\n0.377802 0.872148 0.125170 Co\n0.621815 0.371608 0.374299 Co\n0.624897 0.121564 0.128737 Co\n0.627796 0.875067 0.878239 Co\n0.871219 0.126666 0.376170 Co\n0.874441 0.876915 0.628546 Co\n0.878279 0.627908 0.875387 Co\n0.107167 0.120993 0.394636 O\n0.105913 0.894208 0.621694 O\n0.111317 0.609552 0.888655 O\n0.127967 0.143314 0.855144 O\n0.120810 0.389120 0.104735 O\n0.138165 0.360856 0.639394 O\n0.145050 0.629525 0.359592 O\n0.145713 0.860493 0.128304 O\n0.352646 0.139451 0.628900 O\n0.355350 0.370465 0.858333 O\n0.362780 0.640359 0.141215 O\n0.379118 0.610376 0.602572 O\n0.372204 0.857081 0.356822 O\n0.390421 0.388496 0.387413 O\n0.389780 0.103532 0.120635 O\n0.394480 0.877840 0.893569 O\n0.608611 0.379417 0.605216 O\n0.605727 0.605881 0.378331 O\n0.610611 0.887913 0.110002 O\n0.630631 0.357704 0.145524 O\n0.620589 0.104623 0.891461 O\n0.638465 0.139605 0.361892 O\n0.644527 0.872365 0.644123 O\n0.640947 0.645445 0.869811 O\n0.854903 0.354878 0.374025 O\n0.859750 0.128782 0.149039 O\n0.860118 0.862298 0.861038 O\n0.878339 0.893895 0.393874 O\n0.871018 0.648051 0.638864 O\n0.889523 0.110504 0.609538 O\n0.894180 0.391307 0.877699 O\n0.892582 0.619670 0.110333 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 4.55395771801599,
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"volume": 546.2572064074506,
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"formula_full": "Li8 Fe4 Co12 O32",
"formula_reduced": "Li2FeCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -380.47201034,
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{
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"structure_string": "Os2 Se4 Cl24\n1.0\n0.000000 6.502958 11.012828\n6.149610 0.000000 11.012828\n6.149610 6.502958 0.000000\nOs Se Cl\n2 4 24\ndirect\n0.834777 0.834777 0.665223 Os\n0.584777 0.584777 0.415223 Os\n0.027860 0.475870 0.015175 Se\n0.234825 0.768905 0.222140 Se\n0.768905 0.234825 0.774130 Se\n0.475870 0.027860 0.481095 Se\n0.358229 0.795395 0.989519 Cl\n0.994713 0.021020 0.215051 Cl\n0.692608 0.624234 0.155615 Cl\n0.260481 0.393142 0.891771 Cl\n0.575170 0.942373 0.774289 Cl\n0.722456 0.094385 0.625766 Cl\n0.648075 0.208704 0.015538 Cl\n0.323749 0.840004 0.379290 Cl\n0.393142 0.260481 0.454605 Cl\n0.480783 0.034949 0.228980 Cl\n0.870710 0.793043 0.926251 Cl\n0.541832 0.475711 0.307627 Cl\n0.122317 0.234462 0.041296 Cl\n0.208704 0.648075 0.127683 Cl\n0.094385 0.722456 0.557392 Cl\n0.793043 0.870710 0.409996 Cl\n0.034949 0.480783 0.255287 Cl\n0.942373 0.575170 0.708168 Cl\n0.475711 0.541832 0.674830 Cl\n0.840004 0.323749 0.456957 Cl\n0.624234 0.692608 0.527544 Cl\n0.795395 0.358229 0.856858 Cl\n0.021020 0.994713 0.769217 Cl\n0.234462 0.122317 0.601925 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Os-Se",
"density": 2.916757472655091,
"density_atomic": 0.034059155806557266,
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"formula_full": "Os2 Se4 Cl24",
"formula_reduced": "Os(SeCl6)2",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -91.46898672,
"band_gap": 1.2551,
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"updated_at": "2021-11-28T01:39:16.456000Z",
"spacegroup": 43
},
{
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"created_at": "2022-09-04T14:48:26.399490Z",
"structure_string": "Sm4 Te2 O12\n1.0\n5.089320 0.000000 0.000000\n0.000000 5.089320 0.000000\n0.000000 0.000000 10.320908\nSm Te O\n4 2 12\ndirect\n0.500000 0.500000 0.334573 Sm\n0.500000 0.500000 0.665427 Sm\n0.000000 0.000000 0.165427 Sm\n0.000000 0.000000 0.834573 Sm\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.680796 0.680796 0.142315 O\n0.680796 0.680796 0.857685 O\n0.727418 0.727418 0.500000 O\n0.772582 0.227418 0.000000 O\n0.819204 0.180796 0.357685 O\n0.819204 0.180796 0.642315 O\n0.180796 0.819204 0.357685 O\n0.180796 0.819204 0.642315 O\n0.227418 0.772582 0.000000 O\n0.272582 0.272582 0.500000 O\n0.319204 0.319204 0.142315 O\n0.319204 0.319204 0.857685 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "O-Sm-Te",
"density": 6.513810365757402,
"density_atomic": 0.06733410327825866,
"volume": 267.32367587364865,
"volume_molar": 8.943671136620713,
"formula_full": "Sm4 Te2 O12",
"formula_reduced": "Sm2TeO6",
"formula_anonymous": "AB2C6",
"energy": -136.33391061,
"energy_per_atom": -7.574106145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.08991061,
"band_gap": 2.2613000000000003,
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"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.745000Z",
"spacegroup": 136
},
{
"id": "mp-1184352",
"created_at": "2022-09-04T14:48:26.392367Z",
"structure_string": "Gd2 Ag1 Hg1\n1.0\n0.000000 3.722665 3.722665\n3.722665 0.000000 3.722665\n3.722665 3.722665 0.000000\nGd Ag Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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"Hg"
],
"chemical_system": "Ag-Gd-Hg",
"density": 10.025733132163815,
"density_atomic": 0.03876752961270979,
"volume": 103.17913057551687,
"volume_molar": 15.533981195504559,
"formula_full": "Gd2 Ag1 Hg1",
"formula_reduced": "Gd2AgHg",
"formula_anonymous": "ABC2",
"energy": -32.89113805,
"energy_per_atom": -8.2227845125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:37.111000Z",
"spacegroup": 225
}
]
}