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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=184",
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"results": [
{
"id": "jvasp-13423",
"created_at": "2022-09-04T14:37:03.941223Z",
"updated_at": "2022-09-04T14:37:03.941249Z",
"structure_string": "Cu4 Se12 Br4\n1.0\n4.597282 0.000000 0.000000\n0.000000 7.680839 0.000000\n0.000000 0.000000 14.525178\nCu Se Br\n4 12 4\ndirect\n0.802047 0.749995 0.757526 Cu\n0.197953 0.250005 0.757526 Cu\n0.197953 0.249995 0.257526 Cu\n0.802047 0.750005 0.257526 Cu\n0.901194 0.350564 0.132862 Se\n0.098762 0.649447 0.882247 Se\n0.098762 0.850554 0.382247 Se\n0.901238 0.350553 0.882247 Se\n0.168524 0.273376 0.507560 Se\n0.901238 0.149447 0.382247 Se\n0.831475 0.773377 0.007560 Se\n0.168524 0.226624 0.007560 Se\n0.831475 0.726624 0.507560 Se\n0.098805 0.850565 0.632862 Se\n0.901194 0.149436 0.632862 Se\n0.098805 0.649436 0.132862 Se\n0.500000 0.000000 0.192900 Br\n0.500000 0.500000 0.322210 Br\n0.500000 0.000000 0.822210 Br\n0.500000 0.500000 0.692900 Br\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.9253648048086065,
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"volume": 512.8983116811136,
"volume_molar": 15.44372914255009,
"formula_full": "Cu4 Se12 Br4",
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"formula_anonymous": "ABC3",
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"spacegroup": 53
},
{
"id": "jvasp-95250",
"created_at": "2022-09-04T14:36:01.320860Z",
"updated_at": "2022-09-04T14:36:01.320885Z",
"structure_string": "H4 C4 S6 N4 O12 F12\n1.0\n4.498876 2.735359 -0.397730\n-4.498876 2.735359 0.397730\n-0.030231 0.000000 20.831472\nH C S N O F\n4 4 6 4 12 12\ndirect\n0.042209 0.410658 0.798560 H\n0.410658 0.042209 0.701440 H\n0.957791 0.589342 0.201440 H\n0.589342 0.957791 0.298560 H\n0.320340 0.227701 0.930702 C\n0.227702 0.320340 0.569298 C\n0.679660 0.772299 0.069298 C\n0.772299 0.679660 0.430702 C\n0.568808 0.568808 0.250000 S\n0.431192 0.431192 0.750000 S\n0.951663 0.899791 0.357099 S\n0.048337 0.100209 0.642901 S\n0.100209 0.048337 0.857099 S\n0.899791 0.951663 0.142901 S\n0.179032 0.319106 0.803438 N\n0.319106 0.179032 0.696562 N\n0.820968 0.680895 0.196562 N\n0.680895 0.820968 0.303438 N\n0.128830 0.785268 0.337121 O\n0.571377 0.319244 0.280272 O\n0.319244 0.571377 0.219728 O\n0.428623 0.680756 0.719728 O\n0.680756 0.428623 0.780272 O\n0.785268 0.128830 0.162879 O\n0.190745 0.052525 0.127945 O\n0.214733 0.871170 0.837121 O\n0.052526 0.190745 0.372055 O\n0.947475 0.809255 0.627945 O\n0.809255 0.947475 0.872055 O\n0.871170 0.214732 0.662879 O\n0.346347 0.600402 0.579491 F\n0.600402 0.346346 0.920509 F\n0.976325 0.744369 0.478418 F\n0.744369 0.976325 0.021581 F\n0.023676 0.255631 0.521581 F\n0.570525 0.748540 0.446923 F\n0.748540 0.570524 0.053077 F\n0.429476 0.251460 0.553077 F\n0.251460 0.429476 0.946923 F\n0.399598 0.653654 0.079491 F\n0.255631 0.023676 0.978418 F\n0.653654 0.399598 0.420509 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
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],
"chemical_system": "C-F-H-N-O-S",
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"volume": 512.6401165459323,
"volume_molar": 7.350454621577165,
"formula_full": "H4 C4 S6 N4 O12 F12",
"formula_reduced": "H2C2S3N2(OF)6",
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"spacegroup": 15
},
{
"id": "jvasp-58910",
"created_at": "2022-09-04T14:37:04.033854Z",
"updated_at": "2022-09-04T14:37:04.033879Z",
"structure_string": "Cu4 Se12 Br4\n1.0\n4.593065 0.000000 0.000000\n0.000000 7.683293 0.000000\n0.000000 0.000000 14.526057\nCu Se Br\n4 12 4\ndirect\n0.802361 0.750015 0.757524 Cu\n0.197638 0.249985 0.757524 Cu\n0.197638 0.250015 0.257524 Cu\n0.802361 0.749984 0.257524 Cu\n0.900854 0.350675 0.132849 Se\n0.099109 0.649333 0.882252 Se\n0.099109 0.850666 0.382252 Se\n0.900890 0.350666 0.882252 Se\n0.168168 0.273415 0.507555 Se\n0.900890 0.149334 0.382252 Se\n0.831831 0.773414 0.007555 Se\n0.168168 0.226585 0.007555 Se\n0.831831 0.726585 0.507555 Se\n0.099145 0.850675 0.632849 Se\n0.900854 0.149324 0.632849 Se\n0.099145 0.649324 0.132849 Se\n0.499999 0.000000 0.192925 Br\n0.499999 0.500000 0.322215 Br\n0.499999 0.000000 0.822215 Br\n0.499999 0.500000 0.692925 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Cu-Se",
"density": 4.928014097444214,
"density_atomic": 0.03901505872837959,
"volume": 512.622578354649,
"volume_molar": 15.435426618029128,
"formula_full": "Cu4 Se12 Br4",
"formula_reduced": "CuSe3Br",
"formula_anonymous": "ABC3",
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"spacegroup": 53
},
{
"id": "jvasp-56905",
"created_at": "2022-09-04T14:36:50.103488Z",
"updated_at": "2022-09-04T14:36:50.103510Z",
"structure_string": "Rb2 Sn4 Br10\n1.0\n7.525534 -0.000000 -3.735451\n-1.854166 7.293541 -3.735451\n-0.033106 -0.042576 9.381592\nRb Sn Br\n2 4 10\ndirect\n0.249999 0.250000 0.500000 Rb\n0.749999 0.750000 0.499999 Rb\n0.326400 0.173600 -0.000000 Sn\n0.826400 0.326400 -0.000000 Sn\n0.673599 0.826400 -0.000000 Sn\n0.173599 0.673600 -0.000000 Sn\n0.294227 0.479003 0.273230 Br\n0.794227 0.294227 0.273230 Br\n0.705771 0.520997 0.726769 Br\n0.979002 0.794227 0.273230 Br\n0.479002 0.979003 0.273230 Br\n0.205771 0.705772 0.726769 Br\n0.020997 0.205772 0.726769 Br\n0.000000 0.000000 0.000000 Br\n0.520996 0.020997 0.726769 Br\n0.499999 0.500000 -0.000000 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Br"
],
"chemical_system": "Br-Rb-Sn",
"density": 4.680936886661959,
"density_atomic": 0.03121700605103776,
"volume": 512.5411442032926,
"volume_molar": 19.291218223023037,
"formula_full": "Rb2 Sn4 Br10",
"formula_reduced": "RbSn2Br5",
"formula_anonymous": "AB2C5",
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"spacegroup": 140
},
{
"id": "jvasp-11203",
"created_at": "2022-09-04T14:37:16.010512Z",
"updated_at": "2022-09-04T14:37:16.010542Z",
"structure_string": "K10 P4 Au2\n1.0\n2.808678 -4.864773 -0.000000\n2.808678 4.864773 0.000000\n-0.000000 0.000000 18.755308\nK P Au\n10 4 2\ndirect\n0.000000 0.000000 0.853854 K\n0.000000 0.000000 0.646146 K\n0.333334 0.666667 0.750000 K\n0.000000 0.000000 0.353854 K\n0.333334 0.666667 0.549150 K\n0.666667 0.333334 0.250000 K\n0.666667 0.333334 0.450850 K\n0.666667 0.333334 0.049150 K\n0.333334 0.666667 0.950850 K\n0.000000 0.000000 0.146146 K\n0.333334 0.666667 0.121221 P\n0.666667 0.333334 0.621221 P\n0.666667 0.333334 0.878779 P\n0.333334 0.666667 0.378779 P\n0.666667 0.333334 0.750000 Au\n0.333334 0.666667 0.250000 Au\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Au-K-P",
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"density_atomic": 0.031217725242071483,
"volume": 512.5293363283604,
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"spacegroup": 194
},
{
"id": "jvasp-49368",
"created_at": "2022-09-04T14:37:03.367848Z",
"updated_at": "2022-09-04T14:37:03.367869Z",
"structure_string": "Y6 Cu2 Sn2 S14\n1.0\n4.870791 -8.436457 0.000000\n4.870791 8.436457 -0.000000\n0.000000 0.000000 6.234612\nY Cu Sn S\n6 2 2 14\ndirect\n0.848189 0.639953 0.125680 Y\n0.208235 0.848189 0.625679 Y\n0.791765 0.151810 0.125680 Y\n0.151811 0.360047 0.625679 Y\n0.639953 0.791765 0.625679 Y\n0.360047 0.208235 0.125680 Y\n0.000000 0.000000 0.011361 Cu\n0.000000 0.000000 0.511361 Cu\n0.666667 0.333333 0.689177 Sn\n0.333333 0.666667 0.189177 Sn\n0.883503 0.736622 0.547450 S\n0.146881 0.883503 0.047450 S\n0.116497 0.263378 0.047450 S\n0.853119 0.116497 0.547450 S\n0.080717 0.560506 0.371993 S\n0.560506 0.479789 0.871993 S\n0.666667 0.333333 0.303894 S\n0.479789 0.919283 0.371993 S\n0.439494 0.520211 0.371993 S\n0.919283 0.439494 0.871993 S\n0.263378 0.146881 0.547450 S\n0.333333 0.666667 0.803894 S\n0.520211 0.080717 0.871993 S\n0.736622 0.853119 0.047450 S\n",
"nsites": 24,
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"volume": 512.3880812169529,
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"formula_full": "Y6 Cu2 Sn2 S14",
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},
{
"id": "jvasp-5212",
"created_at": "2022-09-04T14:36:44.944545Z",
"updated_at": "2022-09-04T14:36:44.944566Z",
"structure_string": "C4 S8 N4 Cl4 O8\n1.0\n5.154250 0.000000 0.000000\n0.000000 7.292745 0.000000\n0.000000 0.000000 13.630166\nC S N Cl O\n4 8 4 4 8\ndirect\n0.435248 0.424509 0.904449 C\n0.935248 0.575492 0.095551 C\n0.435248 0.575492 0.404449 C\n0.935248 0.424509 0.595552 C\n0.647684 0.338592 0.647540 S\n0.147684 0.661409 0.352461 S\n0.647684 0.661409 0.147540 S\n0.147684 0.338592 0.852461 S\n0.939834 0.984852 0.885248 S\n0.439834 0.015149 0.114752 S\n0.939834 0.015149 0.385248 S\n0.439834 0.984852 0.614752 S\n0.643585 0.134470 0.595120 N\n0.143585 0.865530 0.404881 N\n0.643585 0.865530 0.095119 N\n0.143585 0.134470 0.904881 N\n0.987762 0.646829 0.645460 Cl\n0.487762 0.353172 0.354541 Cl\n0.987762 0.353172 0.145460 Cl\n0.487762 0.646829 0.854541 Cl\n0.728829 0.029595 0.816870 O\n0.228829 0.970406 0.183130 O\n0.728829 0.970406 0.316870 O\n0.228829 0.029595 0.683130 O\n0.079659 0.353079 0.538142 O\n0.579659 0.646921 0.461859 O\n0.079659 0.646921 0.038141 O\n0.579659 0.353079 0.961859 O\n",
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"elements": [
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"formula_full": "C4 S8 N4 Cl4 O8",
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{
"id": "jvasp-98623",
"created_at": "2022-09-04T14:36:01.776330Z",
"updated_at": "2022-09-04T14:36:01.776357Z",
"structure_string": "K4 H12 S4 O24\n1.0\n9.060110 3.820911 -0.152429\n-9.060110 3.820911 0.152429\n-0.017078 -0.000000 7.399165\nK H S O\n4 12 4 24\ndirect\n0.201139 0.558772 0.120920 K\n0.558772 0.201139 0.379081 K\n0.798860 0.441228 0.879081 K\n0.441227 0.798861 0.620920 K\n0.136302 0.235083 0.922385 H\n0.764917 0.863697 0.422384 H\n0.863697 0.764917 0.077616 H\n0.166372 0.072602 0.378690 H\n0.072602 0.166372 0.121311 H\n0.235083 0.136302 0.577616 H\n0.927398 0.833627 0.878690 H\n0.282799 0.356745 0.448874 H\n0.356744 0.282799 0.051127 H\n0.717200 0.643255 0.551127 H\n0.643255 0.717201 0.948874 H\n0.833627 0.927398 0.621311 H\n0.707479 0.012404 0.142765 S\n0.012404 0.707479 0.357236 S\n0.292520 0.987596 0.857236 S\n0.987596 0.292520 0.642765 S\n0.910455 0.537299 0.249195 O\n0.462701 0.089545 0.749195 O\n0.089544 0.462701 0.750806 O\n0.801752 0.203320 0.086730 O\n0.732610 0.814124 0.548089 O\n0.198248 0.796679 0.913271 O\n0.796679 0.198248 0.586730 O\n0.814124 0.732610 0.951912 O\n0.537299 0.910455 0.250806 O\n0.203320 0.801752 0.413271 O\n0.006755 0.166129 0.713788 O\n0.707813 0.532567 0.542449 O\n0.993245 0.833870 0.286213 O\n0.833870 0.993245 0.213787 O\n0.088657 0.363091 0.439779 O\n0.363091 0.088657 0.060221 O\n0.911342 0.636909 0.560221 O\n0.636908 0.911343 0.939780 O\n0.292186 0.467433 0.457552 O\n0.467433 0.292186 0.042449 O\n0.185876 0.267390 0.048089 O\n0.532567 0.707813 0.957552 O\n0.166129 0.006755 0.786213 O\n0.267389 0.185876 0.451911 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "H-K-O-S",
"density": 2.20663425437458,
"density_atomic": 0.08589273684843872,
"volume": 512.2668297045863,
"volume_molar": 7.011233988999926,
"formula_full": "K4 H12 S4 O24",
"formula_reduced": "KH3SO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 15
},
{
"id": "jvasp-52914",
"created_at": "2022-09-04T14:37:01.547788Z",
"updated_at": "2022-09-04T14:37:01.547819Z",
"structure_string": "Rb8 Zn4 H16\n1.0\n6.002009 0.000000 0.000000\n0.000000 8.078171 0.000000\n0.000000 0.000000 10.562090\nRb Zn H\n8 4 16\ndirect\n0.750000 0.339038 0.094164 Rb\n0.750000 0.839038 0.405836 Rb\n0.250000 0.660962 0.905836 Rb\n0.250000 0.160962 0.594164 Rb\n0.750000 0.016430 0.813692 Rb\n0.750000 0.516430 0.686308 Rb\n0.250000 0.983570 0.186308 Rb\n0.250000 0.483570 0.313692 Rb\n0.250000 0.240702 0.917336 Zn\n0.250000 0.740702 0.582664 Zn\n0.750000 0.759298 0.082664 Zn\n0.750000 0.259298 0.417336 Zn\n0.750000 0.192951 0.568000 H\n0.750000 0.692951 0.932000 H\n0.250000 0.034591 0.907452 H\n0.250000 0.534591 0.592548 H\n0.750000 0.965409 0.092548 H\n0.750000 0.465409 0.407452 H\n0.977106 0.683318 0.153152 H\n0.522894 0.683318 0.153152 H\n0.477106 0.316682 0.846848 H\n0.022894 0.816682 0.653152 H\n0.022894 0.316682 0.846848 H\n0.477106 0.816682 0.653152 H\n0.250000 0.307049 0.068000 H\n0.977106 0.183318 0.346848 H\n0.522894 0.183318 0.346848 H\n0.250000 0.807049 0.432000 H\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.117750050463676,
"density_atomic": 0.05467622009674515,
"volume": 512.105627463937,
"volume_molar": 11.014186330628394,
"formula_full": "Rb8 Zn4 H16",
"formula_reduced": "Rb2ZnH4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-10562",
"created_at": "2022-09-04T14:37:18.782066Z",
"updated_at": "2022-09-04T14:37:18.782093Z",
"structure_string": "Rb4 Nb2 Ag2 Se8\n1.0\n5.916516 0.000000 1.479737\n2.958258 6.940000 0.739868\n0.023371 0.000000 12.474591\nRb Nb Ag Se\n4 2 2 8\ndirect\n0.806416 0.750000 0.387170 Rb\n0.193585 0.250000 0.612830 Rb\n0.443585 0.750000 0.112831 Rb\n0.556415 0.250000 0.887170 Rb\n0.375000 0.250000 0.250000 Nb\n0.625000 0.750000 0.750000 Nb\n0.875001 0.250000 0.250000 Ag\n0.125000 0.750000 0.750000 Ag\n0.759608 0.040746 0.131659 Se\n0.567988 0.540747 0.631659 Se\n0.891266 0.540747 0.868342 Se\n0.800355 0.959254 0.631659 Se\n0.432013 0.459254 0.368342 Se\n0.199646 0.040746 0.368342 Se\n0.108734 0.459254 0.131659 Se\n0.240393 0.959254 0.868342 Se\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.460003573716539,
"density_atomic": 0.03125155964070097,
"volume": 511.9744481220113,
"volume_molar": 19.269888700712936,
"formula_full": "Rb4 Nb2 Ag2 Se8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 70
},
{
"id": "jvasp-100083",
"created_at": "2022-09-04T14:36:36.941791Z",
"updated_at": "2022-09-04T14:36:36.941813Z",
"structure_string": "K3 Ce1 I6\n1.0\n7.776404 -0.000000 4.489709\n2.592135 7.331663 4.489709\n-0.000000 -0.000000 8.979417\nK Ce I\n3 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Ce\n0.756555 0.243444 0.243445 I\n0.243444 0.243444 0.756556 I\n0.243444 0.756555 0.756557 I\n0.243444 0.756555 0.243445 I\n0.756555 0.243444 0.756556 I\n0.756555 0.756556 0.243445 I\n",
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],
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"density_atomic": 0.019533071966266313,
"volume": 511.9522427025322,
"volume_molar": 30.830484679523316,
"formula_full": "K3 Ce1 I6",
"formula_reduced": "K3CeI6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-95470",
"created_at": "2022-09-04T14:36:33.350894Z",
"updated_at": "2022-09-04T14:36:33.350919Z",
"structure_string": "Cr4 Te8 O22\n1.0\n6.857583 0.000000 -1.219963\n0.000000 7.634199 0.000000\n-0.041705 0.000000 9.785019\nCr Te O\n4 8 22\ndirect\n0.318819 0.500451 0.384044 Cr\n0.681180 0.000451 0.115956 Cr\n0.681180 0.499549 0.615956 Cr\n0.318819 0.999550 0.884044 Cr\n0.681146 0.639499 0.915382 Te\n0.318853 0.360501 0.084618 Te\n0.681146 0.860501 0.415382 Te\n0.318853 0.139499 0.584618 Te\n0.850725 0.139883 0.823264 Te\n0.850726 0.360117 0.323264 Te\n0.149274 0.860117 0.176737 Te\n0.149273 0.639883 0.676737 Te\n0.469889 0.134085 0.765701 O\n0.206387 0.882968 0.708158 O\n0.793612 0.382968 0.791842 O\n0.793612 0.117032 0.291842 O\n0.206387 0.617032 0.208158 O\n0.126550 0.187677 0.843306 O\n0.873448 0.687677 0.656694 O\n0.873449 0.812324 0.156694 O\n0.126551 0.312324 0.343306 O\n0.530109 0.634085 0.734299 O\n0.565184 0.637191 0.449071 O\n0.469890 0.365915 0.265701 O\n0.565184 0.862809 0.949071 O\n0.434815 0.362809 0.550929 O\n0.434815 0.137191 0.050929 O\n0.499999 0.000000 0.500000 O\n0.156327 0.851880 0.983297 O\n0.843671 0.351880 0.516703 O\n0.843672 0.148120 0.016703 O\n0.156328 0.648120 0.483297 O\n0.530110 0.865915 0.234299 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-O-Te",
"density": 5.128038896908582,
"density_atomic": 0.06642202555314541,
"volume": 511.87839751734174,
"volume_molar": 9.066481652507843,
"formula_full": "Cr4 Te8 O22",
"formula_reduced": "Cr2Te4O11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 2.84655378627451,
"spacegroup": 14
}
]
}