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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_full&page=560",
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"results": [
{
"id": "jvasp-29847",
"created_at": "2022-09-04T14:37:02.153356Z",
"updated_at": "2022-09-04T14:37:02.153367Z",
"structure_string": "Ti6 H4 O14\n1.0\n7.930088 1.878857 -1.642714\n-7.930088 1.878857 1.642714\n-0.043171 0.000000 9.271685\nTi H O\n6 4 14\ndirect\n0.768831 0.231170 0.785133 Ti\n0.232464 0.767538 0.212404 Ti\n0.824183 0.175818 0.486635 Ti\n0.167426 0.832575 0.522295 Ti\n0.880953 0.119048 0.168319 Ti\n0.117018 0.882983 0.826571 Ti\n0.072332 0.927670 0.242424 H\n0.980838 0.019163 0.469668 H\n-0.000174 0.000174 0.035203 H\n0.954548 0.045454 0.792642 H\n0.291748 0.708254 0.454520 O\n0.703744 0.296257 0.541906 O\n0.352032 0.647969 0.181894 O\n0.649294 0.350707 0.817379 O\n0.010938 0.989063 0.863615 O\n0.990820 0.009182 0.140704 O\n0.173165 0.826836 0.030752 O\n0.923268 0.076733 0.403821 O\n0.132883 0.867119 0.310888 O\n0.862951 0.137050 0.683694 O\n0.763407 0.236594 0.253479 O\n0.829631 0.170371 0.968635 O\n0.076298 0.923704 0.599458 O\n0.237990 0.762012 0.742676 O\n",
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"formula_full": "Ti6 H4 O14",
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"spacegroup": 8
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{
"id": "jvasp-116921",
"created_at": "2022-09-04T14:38:44.399980Z",
"updated_at": "2022-09-04T14:38:44.400014Z",
"structure_string": "Ti6 Ge6 Ir6\n1.0\n6.469571 -0.008667 -3.828504\n-1.648095 5.678176 -4.642733\n0.011902 0.008667 7.517490\nTi Ge Ir\n6 6 6\ndirect\n0.443937 0.397317 0.453381 Ti\n0.556063 0.009444 0.953381 Ti\n0.016436 0.010607 0.494170 Ti\n0.983563 0.477733 0.994171 Ti\n0.249731 0.580314 0.830584 Ti\n0.750270 0.580854 0.330584 Ti\n0.798987 0.049011 0.750023 Ge\n0.201013 0.951035 0.250024 Ge\n0.335542 0.334167 0.005436 Ge\n0.664459 0.669893 -0.001374 Ge\n0.828731 0.334167 0.498626 Ge\n0.171269 0.669894 0.505437 Ge\n0.427583 0.748572 0.422736 Ir\n0.572418 0.995153 0.320991 Ir\n0.825839 0.748572 0.820991 Ir\n0.174162 0.995153 0.922736 Ir\n0.000000 0.254058 0.254058 Ir\n0.500000 0.254058 0.754058 Ir\n",
"nsites": 18,
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"elements": [
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"Ge",
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],
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"density_atomic": 0.06507014168826966,
"volume": 276.62457054776786,
"volume_molar": 9.254845008406713,
"formula_full": "Ti6 Ge6 Ir6",
"formula_reduced": "TiGeIr",
"formula_anonymous": "ABC",
"energy_above_hull": 2.5014084611111107,
"spacegroup": 46
},
{
"id": "jvasp-53259",
"created_at": "2022-09-04T14:38:01.258036Z",
"updated_at": "2022-09-04T14:38:01.258058Z",
"structure_string": "Ti6 Ga2\n1.0\n5.438562 -0.000000 -0.000000\n-2.719280 4.709933 -0.000000\n-0.000000 0.000000 5.461991\nTi Ga\n6 2\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.500000 0.500000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n",
"nsites": 8,
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"volume": 139.91033398235814,
"volume_molar": 10.531996562754651,
"formula_full": "Ti6 Ga2",
"formula_reduced": "Ti3Ga",
"formula_anonymous": "AB3",
"energy_above_hull": 2.8039168312500005,
"spacegroup": 191
},
{
"id": "jvasp-18711",
"created_at": "2022-09-04T14:36:22.536223Z",
"updated_at": "2022-09-04T14:36:22.536258Z",
"structure_string": "Ti6 Ga2\n1.0\n2.831162 -4.903716 0.000000\n2.831162 4.903716 -0.000000\n0.000000 0.000000 4.644693\nTi Ga\n6 2\ndirect\n0.660159 0.830079 0.749999 Ti\n0.830079 0.660159 0.250000 Ti\n0.339841 0.169920 0.250000 Ti\n0.169920 0.339841 0.749999 Ti\n0.169920 0.830079 0.749999 Ti\n0.830079 0.169920 0.250000 Ti\n0.666667 0.333333 0.749999 Ga\n0.333333 0.666667 0.250000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"density": 5.493406938107013,
"density_atomic": 0.06203159484103709,
"volume": 128.96653746370532,
"volume_molar": 9.708183024203086,
"formula_full": "Ti6 Ga2",
"formula_reduced": "Ti3Ga",
"formula_anonymous": "AB3",
"energy_above_hull": 2.6787343312500003,
"spacegroup": 194
},
{
"id": "jvasp-116571",
"created_at": "2022-09-04T14:38:43.073276Z",
"updated_at": "2022-09-04T14:38:43.073301Z",
"structure_string": "Ti6 Ga16 Rh7\n1.0\n7.451477 -0.000000 4.302112\n2.483826 7.025320 4.302112\n-0.000000 -0.000000 8.604224\nTi Ga Rh\n6 16 7\ndirect\n0.699085 0.300915 0.300915 Ti\n0.699085 0.300915 0.699084 Ti\n0.699085 0.699085 0.300914 Ti\n0.300916 0.699085 0.699084 Ti\n0.300916 0.699085 0.300915 Ti\n0.300916 0.300915 0.699084 Ti\n0.646798 0.646798 0.646797 Ga\n0.646798 0.646798 0.059607 Ga\n0.646798 0.059607 0.646797 Ga\n0.059608 0.646798 0.646797 Ga\n0.353203 0.353202 0.353202 Ga\n0.353203 0.353202 0.940392 Ga\n0.353203 0.940393 0.353202 Ga\n0.940393 0.353202 0.353202 Ga\n0.876660 0.876659 0.370022 Ga\n0.876660 0.370023 0.876658 Ga\n0.370024 0.876659 0.876658 Ga\n0.123341 0.123341 0.123341 Ga\n0.123341 0.123341 0.629976 Ga\n0.123341 0.629977 0.123341 Ga\n0.629977 0.123341 0.123341 Ga\n0.876660 0.876659 0.876658 Ga\n0.000000 0.500000 -0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 -0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500001 0.500000 -0.000001 Rh\n0.000000 0.500000 0.499999 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 29,
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],
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"density_atomic": 0.06438397906897815,
"volume": 450.4226116396236,
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"formula_full": "Ti6 Ga16 Rh7",
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"formula_anonymous": "A6B7C16",
"energy_above_hull": 1.5860061448275864,
"spacegroup": 225
},
{
"id": "jvasp-120459",
"created_at": "2022-09-04T14:38:38.516310Z",
"updated_at": "2022-09-04T14:38:38.516330Z",
"structure_string": "Ti6 Ga16 Os7\n1.0\n7.493935 0.000000 4.326626\n2.497978 7.065350 4.326626\n0.000000 -0.000000 8.653251\nTi Ga Os\n6 16 7\ndirect\n0.788332 0.788332 0.211669 Ti\n0.211669 0.788332 0.211669 Ti\n0.788332 0.211668 0.211668 Ti\n0.211668 0.211668 0.788332 Ti\n0.788332 0.211668 0.788332 Ti\n0.211669 0.788332 0.788332 Ti\n0.377111 0.377111 0.377111 Ga\n0.868669 0.377111 0.377111 Ga\n0.377111 0.868668 0.377111 Ga\n0.377111 0.377111 0.868668 Ga\n0.622890 0.622889 0.622889 Ga\n0.131332 0.622889 0.622889 Ga\n0.622890 0.131332 0.622889 Ga\n0.622890 0.622889 0.131332 Ga\n0.559027 0.146991 0.146991 Ga\n0.146991 0.559027 0.146991 Ga\n0.146991 0.146991 0.559027 Ga\n0.853010 0.853009 0.853009 Ga\n0.440974 0.853009 0.853009 Ga\n0.853010 0.440973 0.853009 Ga\n0.853010 0.853009 0.440974 Ga\n0.146991 0.146991 0.146991 Ga\n0.000000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n",
"nsites": 29,
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"elements": [
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"Ga",
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],
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"density": 9.910260321612805,
"density_atomic": 0.06329582928206648,
"volume": 458.1660486786059,
"volume_molar": 9.514277367570955,
"formula_full": "Ti6 Ga16 Os7",
"formula_reduced": "Ti6Ga16Os7",
"formula_anonymous": "A6B7C16",
"energy_above_hull": 2.5486821448275863,
"spacegroup": 225
},
{
"id": "jvasp-87082",
"created_at": "2022-09-04T14:36:06.874113Z",
"updated_at": "2022-09-04T14:36:06.874132Z",
"structure_string": "Ti6 Fe6 Si6\n1.0\n5.599768 0.000000 -2.730465\n-1.660106 5.862779 -3.404625\n0.010033 -0.012821 7.127945\nTi Fe Si\n6 6 6\ndirect\n0.036286 0.022421 0.544841 Ti\n0.105438 0.554969 0.609938 Ti\n0.916534 0.247047 0.994092 Ti\n0.491444 0.977579 0.455159 Ti\n0.922442 0.752953 0.005907 Ti\n0.495500 0.445032 0.390061 Ti\n0.743398 0.590112 0.246565 Fe\n0.496832 0.843546 0.753434 Fe\n0.251444 -0.000000 -0.000000 Fe\n0.251444 0.500000 0.000000 Fe\n0.743398 0.156454 0.246565 Fe\n0.496832 0.409889 0.753434 Fe\n0.828100 0.824597 0.665458 Si\n0.474737 0.219878 0.939757 Si\n0.828100 0.340863 0.665458 Si\n0.162642 0.659138 0.334542 Si\n0.162642 0.175403 0.334541 Si\n0.534979 0.780122 0.060243 Si\n",
"nsites": 18,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Si-Ti",
"density": 5.614784910187598,
"density_atomic": 0.07696585688945254,
"volume": 233.86993567620158,
"volume_molar": 7.824431512079065,
"formula_full": "Ti6 Fe6 Si6",
"formula_reduced": "TiFeSi",
"formula_anonymous": "ABC",
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"spacegroup": 46
},
{
"id": "jvasp-12032",
"created_at": "2022-09-04T14:38:04.545994Z",
"updated_at": "2022-09-04T14:38:04.546007Z",
"structure_string": "Ti6 Cl18\n1.0\n6.019427 0.000000 0.080532\n3.009713 5.183051 0.040265\n-0.144477 0.000000 17.616810\nTi Cl\n6 18\ndirect\n0.328801 0.677642 0.333278 Ti\n0.671198 0.322358 0.666722 Ti\n0.338822 0.322356 0.000000 Ti\n0.993555 0.677642 0.666722 Ti\n0.661178 0.677644 0.000000 Ti\n0.006445 0.322358 0.333278 Ti\n0.999718 0.342260 0.078413 Cl\n0.667308 0.342261 0.411693 Cl\n0.325668 0.342249 0.254864 Cl\n0.011379 -0.000000 0.251006 Cl\n0.000281 0.657740 0.921587 Cl\n0.341978 0.657740 0.078413 Cl\n0.332691 0.657739 0.588307 Cl\n0.009569 0.657739 0.411693 Cl\n0.343707 -0.000000 0.917744 Cl\n0.990431 0.342261 0.588307 Cl\n0.656292 -0.000000 0.082256 Cl\n0.323832 -0.000000 0.415555 Cl\n0.676168 -0.000000 0.584445 Cl\n0.988621 -0.000000 0.748994 Cl\n0.674331 0.657750 0.745137 Cl\n0.658021 0.342260 0.921587 Cl\n0.332081 0.342249 0.745137 Cl\n0.667919 0.657750 0.254864 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.795389889547236,
"density_atomic": 0.04366120213129267,
"volume": 549.6871095722494,
"volume_molar": 13.792888115840121,
"formula_full": "Ti6 Cl18",
"formula_reduced": "TiCl3",
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"spacegroup": 12
},
{
"id": "jvasp-29555",
"created_at": "2022-09-04T14:37:12.054915Z",
"updated_at": "2022-09-04T14:37:12.054945Z",
"structure_string": "Ti6 Cl18\n1.0\n5.961712 0.000000 -0.000000\n-2.980857 5.162994 0.000000\n0.000000 0.000000 17.552017\nTi Cl\n6 18\ndirect\n-0.000000 -0.000000 0.166943 Ti\n-0.000000 -0.000000 0.833058 Ti\n0.666666 0.333333 0.500000 Ti\n0.333332 0.666666 0.832996 Ti\n0.333332 0.666666 0.500000 Ti\n0.333332 0.666666 0.167004 Ti\n0.007312 0.673907 0.086787 Cl\n0.008184 0.675083 0.752681 Cl\n0.324916 0.991815 0.247320 Cl\n0.666593 0.673907 0.913213 Cl\n0.341525 0.000162 0.580309 Cl\n0.324917 0.333100 0.752681 Cl\n0.007312 0.333405 0.913213 Cl\n0.666898 0.675083 0.247320 Cl\n-0.000162 0.341363 0.580309 Cl\n0.658636 0.658474 0.580309 Cl\n0.666594 -0.007313 0.086787 Cl\n0.326093 -0.007313 0.913213 Cl\n0.008184 0.333100 0.247320 Cl\n0.341525 0.341363 0.419692 Cl\n0.666898 0.991815 0.752681 Cl\n0.658636 0.000162 0.419692 Cl\n-0.000163 0.658474 0.419692 Cl\n0.326093 0.333405 0.086787 Cl\n",
"nsites": 24,
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"elements": [
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"density": 2.844187997304792,
"density_atomic": 0.04442337990634799,
"volume": 540.2560554959138,
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"formula_full": "Ti6 Cl18",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
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"spacegroup": 149
},
{
"id": "jvasp-29597",
"created_at": "2022-09-04T14:36:46.760905Z",
"updated_at": "2022-09-04T14:36:46.760933Z",
"structure_string": "Ti6 Cl18\n1.0\n6.000012 0.000000 -0.000000\n-3.000005 5.196162 0.000000\n-0.000000 0.000000 17.637124\nTi Cl\n6 18\ndirect\n0.106992 0.893006 0.333333 Ti\n0.782065 0.217935 0.333333 Ti\n0.782064 0.564130 0.666667 Ti\n0.106993 0.213986 0.666667 Ti\n0.786012 0.893006 0.000000 Ti\n0.435870 0.217935 0.000000 Ti\n0.100907 0.554957 0.254217 Cl\n0.787404 0.231348 0.587945 Cl\n0.454048 0.899092 0.920883 Cl\n0.103934 0.888784 0.585740 Cl\n0.787404 0.556055 0.412055 Cl\n0.768651 0.212596 0.078722 Cl\n0.443945 0.231348 0.745388 Cl\n0.111215 0.896065 0.080927 Cl\n0.103934 0.215150 0.414260 Cl\n0.445042 0.899092 0.412450 Cl\n0.768651 0.556055 0.921277 Cl\n0.784848 0.888784 0.747593 Cl\n0.100907 0.545951 0.745783 Cl\n0.445042 0.545951 0.587550 Cl\n0.111216 0.215150 0.919073 Cl\n0.784848 0.896065 0.252407 Cl\n0.454048 0.554957 0.079117 Cl\n0.443945 0.212596 0.254612 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.7944437558346467,
"density_atomic": 0.04364642446631539,
"volume": 549.8732208527703,
"volume_molar": 13.797558067208124,
"formula_full": "Ti6 Cl18",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
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"spacegroup": 151
},
{
"id": "jvasp-39556",
"created_at": "2022-09-04T14:37:51.285903Z",
"updated_at": "2022-09-04T14:37:51.285934Z",
"structure_string": "Ti6 Br2\n1.0\n2.823494 -4.890436 -0.000000\n2.823494 4.890436 -0.000000\n-0.000000 -0.000000 4.932142\nTi Br\n6 2\ndirect\n0.681205 0.840602 0.750000 Ti\n0.159396 0.318793 0.750000 Ti\n0.159396 0.840603 0.750000 Ti\n0.318793 0.159396 0.250000 Ti\n0.840602 0.681205 0.250000 Ti\n0.840603 0.159396 0.250000 Ti\n0.333332 0.666666 0.250000 Br\n0.666666 0.333332 0.750000 Br\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.449621251432709,
"density_atomic": 0.058734052976276076,
"volume": 136.20718466732356,
"volume_molar": 10.253235482374203,
"formula_full": "Ti6 Br2",
"formula_reduced": "Ti3Br",
"formula_anonymous": "AB3",
"energy_above_hull": 2.90627227625,
"spacegroup": 194
},
{
"id": "jvasp-98535",
"created_at": "2022-09-04T14:35:53.432469Z",
"updated_at": "2022-09-04T14:35:53.432495Z",
"structure_string": "Ti6 Bi8 O24\n1.0\n5.345229 -0.000000 -0.881230\n0.000081 5.459604 0.000492\n0.030972 0.012257 16.839621\nTi Bi O\n6 8 24\ndirect\n0.005336 0.481418 0.003287 Ti\n0.132146 0.471478 0.257647 Ti\n0.369667 0.976898 0.741262 Ti\n0.871594 0.476899 0.741262 Ti\n0.625500 0.971478 0.257647 Ti\n0.497951 0.981418 0.003287 Ti\n0.929403 0.019143 0.866390 Bi\n0.569601 0.515255 0.132598 Bi\n0.285835 0.520299 0.575033 Bi\n0.062996 0.015255 0.132598 Bi\n0.201850 0.026720 0.419464 Bi\n0.789198 0.020299 0.575033 Bi\n0.717614 0.526719 0.419464 Bi\n0.436987 0.519143 0.866390 Bi\n0.198731 0.159502 0.987609 O\n0.500209 0.760716 0.498491 O\n0.827146 0.235537 0.222609 O\n0.000773 0.757181 0.499190 O\n0.288878 0.659502 0.987609 O\n0.127062 0.468132 0.363422 O\n0.160394 0.234664 0.777816 O\n0.498281 0.260717 0.498491 O\n0.431395 0.652333 0.252420 O\n0.586780 0.674794 0.754076 O\n0.861053 0.478033 0.636202 O\n0.998417 0.257181 0.499190 O\n0.736360 0.968132 0.363422 O\n0.511201 0.938648 0.887308 O\n0.895464 0.735537 0.222609 O\n0.136702 0.433909 0.120547 O\n0.876107 0.438649 0.887308 O\n0.667296 0.174794 0.754076 O\n0.483844 0.933908 0.120547 O\n0.321025 0.152333 0.252420 O\n0.275149 0.978032 0.636202 O\n0.724869 0.237637 0.023427 O\n0.117421 0.734664 0.777816 O\n0.798557 0.737636 0.023427 O\n",
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"elements": [
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],
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"density": 7.914722358251819,
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"volume": 491.57683637388084,
"volume_molar": 7.790381323681575,
"formula_full": "Ti6 Bi8 O24",
"formula_reduced": "Ti3(BiO3)4",
"formula_anonymous": "A3B4C12",
"energy_above_hull": 2.799017589473684,
"spacegroup": 9
}
]
}