HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=3",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites",
"results": [
{
"id": "jvasp-91424",
"created_at": "2022-09-04T14:36:02.362516Z",
"updated_at": "2022-09-04T14:36:02.362541Z",
"structure_string": "Ca12 Nb16 O48 F8\n1.0\n10.562804 -0.000000 -0.000000\n0.000000 10.562804 -0.000000\n-0.000000 -0.000000 10.562804\nCa Nb O F\n12 16 48 8\ndirect\n0.875000 0.864650 0.614651 Ca\n0.385349 0.375000 0.635349 Ca\n0.135349 0.114651 0.625000 Ca\n0.114651 0.625000 0.135349 Ca\n0.625000 0.135349 0.114651 Ca\n0.364651 0.885349 0.125000 Ca\n0.614651 0.875000 0.864650 Ca\n0.375000 0.635349 0.385349 Ca\n0.864650 0.614651 0.875000 Ca\n0.635349 0.385349 0.375000 Ca\n0.885349 0.125000 0.364651 Ca\n0.125000 0.364651 0.885349 Ca\n0.125000 0.623592 0.626408 Nb\n0.125000 0.125000 0.125000 Nb\n0.625000 0.876407 0.373592 Nb\n0.376408 0.126408 0.375000 Nb\n0.623592 0.626408 0.125000 Nb\n0.625000 0.375000 0.875000 Nb\n0.123592 0.873592 0.875000 Nb\n0.876407 0.373592 0.625000 Nb\n0.375000 0.875000 0.625000 Nb\n0.375000 0.376408 0.126408 Nb\n0.626408 0.125000 0.623592 Nb\n0.875000 0.625000 0.375000 Nb\n0.373592 0.625000 0.876407 Nb\n0.873592 0.875000 0.123592 Nb\n0.875000 0.123592 0.873592 Nb\n0.126408 0.375000 0.376408 Nb\n0.489535 0.491667 0.811803 O\n0.258333 0.739535 0.561803 O\n0.561803 0.258333 0.739535 O\n0.188196 0.989535 0.008333 O\n0.244559 0.747753 0.948749 O\n0.744559 0.752246 0.051250 O\n0.752246 0.051250 0.744559 O\n0.239535 0.938196 0.741667 O\n0.997753 0.994559 0.801250 O\n0.198749 0.497753 0.505440 O\n0.448749 0.255440 0.252247 O\n0.551250 0.755440 0.247753 O\n0.755440 0.247753 0.551250 O\n0.010465 0.508333 0.311804 O\n0.948749 0.244559 0.747753 O\n0.260465 0.061804 0.241667 O\n0.747753 0.948749 0.244559 O\n0.510465 0.991667 0.688196 O\n0.508333 0.311804 0.010465 O\n0.811803 0.489535 0.491667 O\n0.008333 0.188196 0.989535 O\n0.698749 0.002247 0.494559 O\n0.760465 0.438196 0.758332 O\n0.438196 0.758332 0.760465 O\n0.688196 0.510465 0.991667 O\n0.247753 0.551250 0.755440 O\n0.002247 0.494559 0.698749 O\n0.311804 0.010465 0.508333 O\n0.491667 0.811803 0.489535 O\n0.252247 0.448749 0.255440 O\n0.061804 0.241667 0.260465 O\n0.989535 0.008333 0.188196 O\n0.051250 0.744559 0.752246 O\n0.505440 0.198749 0.497753 O\n0.991667 0.688196 0.510465 O\n0.741667 0.239535 0.938196 O\n0.494559 0.698749 0.002247 O\n0.739535 0.561803 0.258333 O\n0.502246 0.005440 0.301250 O\n0.938196 0.741667 0.239535 O\n0.005440 0.301250 0.502246 O\n0.301250 0.502246 0.005440 O\n0.758332 0.760465 0.438196 O\n0.255440 0.252247 0.448749 O\n0.801250 0.997753 0.994559 O\n0.497753 0.505440 0.198749 O\n0.994559 0.801250 0.997753 O\n0.241667 0.260465 0.061804 O\n0.239243 0.260756 0.739243 F\n0.510756 0.989243 0.010757 F\n0.010757 0.510756 0.989243 F\n0.489243 0.489243 0.489243 F\n0.260756 0.739243 0.239243 F\n0.739243 0.239243 0.260756 F\n0.989243 0.010757 0.510756 F\n0.760756 0.760756 0.760756 F\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"O",
"F"
],
"chemical_system": "Ca-F-Nb-O",
"density": 4.06834580425725,
"density_atomic": 0.07127572152219276,
"volume": 1178.5219175065852,
"volume_molar": 8.44907723329734,
"formula_full": "Ca12 Nb16 O48 F8",
"formula_reduced": "Ca3Nb4(O6F)2",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 2.826801496428572,
"spacegroup": 212
},
{
"id": "jvasp-96888",
"created_at": "2022-09-04T14:36:30.824447Z",
"updated_at": "2022-09-04T14:36:30.824476Z",
"structure_string": "Na8 Si16 Cu12 O48\n1.0\n7.601954 -0.000000 0.000000\n0.000000 10.284774 0.000000\n0.000000 0.000000 13.679632\nNa Si Cu O\n8 16 12 48\ndirect\n0.039923 0.750000 0.166470 Na\n0.185315 0.750000 0.486969 Na\n0.460077 0.250000 0.666470 Na\n0.814684 0.250000 0.513030 Na\n0.314684 0.250000 0.986969 Na\n0.539923 0.750000 0.333530 Na\n0.960076 0.250000 0.833530 Na\n0.685315 0.750000 0.013030 Na\n0.678923 0.035160 0.876919 Si\n0.321077 0.535160 0.123081 Si\n0.778486 0.470533 0.662350 Si\n0.221514 0.970532 0.337650 Si\n0.278486 0.029467 0.837650 Si\n0.778486 0.029467 0.662350 Si\n0.821076 0.535160 0.376919 Si\n0.721513 0.970532 0.162350 Si\n0.721513 0.529467 0.162350 Si\n0.178923 0.035160 0.623081 Si\n0.678923 0.464839 0.876919 Si\n0.178923 0.464839 0.623081 Si\n0.321077 0.964839 0.123081 Si\n0.221514 0.529467 0.337650 Si\n0.821076 0.964839 0.376919 Si\n0.278486 0.470533 0.837650 Si\n0.264121 0.250000 0.218708 Cu\n0.251388 0.750000 0.939035 Cu\n0.248612 0.250000 0.439035 Cu\n0.000000 0.500000 0.000000 Cu\n0.751388 0.750000 0.560965 Cu\n0.748611 0.250000 0.060965 Cu\n0.735878 0.750000 0.781292 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.764121 0.250000 0.281292 Cu\n0.000000 0.000000 0.000000 Cu\n0.235878 0.750000 0.718708 Cu\n0.371684 0.594973 0.405083 O\n0.371684 0.905027 0.405083 O\n0.761232 0.405423 0.773027 O\n0.206872 0.619697 0.619172 O\n0.261233 0.094577 0.726973 O\n0.970105 0.081071 0.618486 O\n0.284032 0.109388 0.533702 O\n0.268145 0.871257 0.828411 O\n0.784031 0.390611 0.966298 O\n0.261233 0.405423 0.726973 O\n0.793127 0.119697 0.380828 O\n0.128316 0.094973 0.905083 O\n0.293128 0.119697 0.119172 O\n0.784031 0.109388 0.966298 O\n0.628316 0.405027 0.594916 O\n0.029894 0.918928 0.381514 O\n0.284032 0.390611 0.533702 O\n0.470106 0.418928 0.881514 O\n0.715968 0.890611 0.466298 O\n0.731855 0.371257 0.171589 O\n0.715968 0.609388 0.466298 O\n0.768145 0.871257 0.671589 O\n0.029894 0.581071 0.381514 O\n0.238767 0.594577 0.226973 O\n0.761232 0.094577 0.773027 O\n0.793127 0.380303 0.380828 O\n0.970105 0.418928 0.618486 O\n0.731855 0.128743 0.171589 O\n0.738767 0.905422 0.273027 O\n0.231855 0.371257 0.328411 O\n0.529894 0.918928 0.118486 O\n0.706872 0.880302 0.880828 O\n0.215968 0.609388 0.033702 O\n0.706872 0.619697 0.880828 O\n0.871683 0.905027 0.094916 O\n0.238767 0.905422 0.226973 O\n0.529894 0.581071 0.118486 O\n0.738767 0.594577 0.273027 O\n0.268145 0.628743 0.828411 O\n0.470106 0.081071 0.881514 O\n0.871683 0.594973 0.094916 O\n0.628316 0.094973 0.594916 O\n0.293128 0.380303 0.119172 O\n0.768145 0.628743 0.671589 O\n0.128316 0.405027 0.905083 O\n0.231855 0.128743 0.328411 O\n0.215968 0.890611 0.033702 O\n0.206872 0.880302 0.619172 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Si",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O-Si",
"density": 3.3594925843236045,
"density_atomic": 0.07853891213451696,
"volume": 1069.5335307946411,
"volume_molar": 7.667716035696576,
"formula_full": "Na8 Si16 Cu12 O48",
"formula_reduced": "Na2Cu3(SiO3)4",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 2.23864455952381,
"spacegroup": 62
},
{
"id": "jvasp-97949",
"created_at": "2022-09-04T14:35:40.778623Z",
"updated_at": "2022-09-04T14:35:40.778648Z",
"structure_string": "Sr12 B24 O48\n1.0\n9.265598 -0.000000 0.000000\n-0.000000 9.265598 0.000000\n0.000000 0.000000 9.265598\nSr B O\n12 24 48\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.371104 0.128897 0.871104 Sr\n0.128897 0.871104 0.371104 Sr\n0.628897 0.628897 0.628897 Sr\n0.628897 0.871104 0.128897 Sr\n0.871104 0.371104 0.128897 Sr\n0.128897 0.628897 0.871104 Sr\n0.371104 0.371104 0.371104 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.871104 0.128897 0.628897 Sr\n0.660785 0.613762 0.311847 B\n0.386238 0.811847 0.839215 B\n0.886238 0.688153 0.160785 B\n0.613762 0.311847 0.660785 B\n0.688153 0.160785 0.886238 B\n0.160785 0.886238 0.688153 B\n0.811847 0.839215 0.386238 B\n0.839215 0.386238 0.811847 B\n0.886238 0.811847 0.660785 B\n0.811847 0.660785 0.886238 B\n0.688153 0.339215 0.386238 B\n0.160785 0.613762 0.188153 B\n0.660785 0.886238 0.811847 B\n0.839215 0.113762 0.311847 B\n0.339215 0.386238 0.688153 B\n0.188153 0.160785 0.613762 B\n0.386238 0.688153 0.339215 B\n0.113762 0.311847 0.839215 B\n0.613762 0.188153 0.160785 B\n0.113762 0.188153 0.339215 B\n0.339215 0.113762 0.188153 B\n0.188153 0.339215 0.113762 B\n0.311847 0.660785 0.613762 B\n0.311847 0.839215 0.113762 B\n0.241083 0.616031 0.325500 O\n0.174500 0.758917 0.116031 O\n0.325500 0.241083 0.616031 O\n0.825500 0.258917 0.383969 O\n0.093163 0.281082 0.997130 O\n0.997130 0.093163 0.281082 O\n0.281082 0.997130 0.093163 O\n0.593163 0.218918 0.002871 O\n0.497130 0.406837 0.718918 O\n0.718918 0.497130 0.406837 O\n0.502871 0.906838 0.781082 O\n0.002871 0.593163 0.218918 O\n0.781082 0.502871 0.906838 O\n0.116031 0.174500 0.758917 O\n0.906838 0.781082 0.502871 O\n0.218918 0.002871 0.593163 O\n0.406837 0.718918 0.497130 O\n0.616031 0.325500 0.241083 O\n0.758917 0.116031 0.174500 O\n0.383969 0.825500 0.258917 O\n0.593163 0.281082 0.502871 O\n0.906838 0.718918 0.002871 O\n0.002871 0.906838 0.718918 O\n0.718918 0.002871 0.906838 O\n0.781082 0.997130 0.406837 O\n0.502871 0.593163 0.281082 O\n0.281082 0.502871 0.593163 O\n0.497130 0.093163 0.218918 O\n0.997130 0.406837 0.781082 O\n0.218918 0.497130 0.093163 O\n0.406837 0.781082 0.997130 O\n0.093163 0.218918 0.497130 O\n0.258917 0.383969 0.825500 O\n0.325500 0.258917 0.116031 O\n0.258917 0.116031 0.325500 O\n0.241083 0.883969 0.825500 O\n0.616031 0.174500 0.741083 O\n0.383969 0.674500 0.758917 O\n0.883969 0.825500 0.241083 O\n0.758917 0.383969 0.674500 O\n0.825500 0.241083 0.883969 O\n0.674500 0.758917 0.383969 O\n0.174500 0.741083 0.616031 O\n0.674500 0.741083 0.883969 O\n0.883969 0.674500 0.741083 O\n0.741083 0.883969 0.674500 O\n0.116031 0.325500 0.258917 O\n0.741083 0.616031 0.174500 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Sr",
"B",
"O"
],
"chemical_system": "B-O-Sr",
"density": 4.339674480700644,
"density_atomic": 0.10559878578034934,
"volume": 795.4636919284671,
"volume_molar": 5.702850383645838,
"formula_full": "Sr12 B24 O48",
"formula_reduced": "Sr(BO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5223650680952385,
"spacegroup": 205
},
{
"id": "jvasp-97928",
"created_at": "2022-09-04T14:35:51.443436Z",
"updated_at": "2022-09-04T14:35:51.443461Z",
"structure_string": "Sr12 Pr8 B16 O48\n1.0\n7.325294 0.000000 0.000000\n0.000000 8.852617 0.000000\n0.000000 0.000000 16.712575\nSr Pr B O\n12 8 16 48\ndirect\n0.695510 0.648779 0.675389 Sr\n0.680419 0.651649 0.427481 Sr\n0.180419 0.848351 0.427481 Sr\n0.819580 0.151649 0.927481 Sr\n0.038400 0.327491 0.721831 Sr\n0.961600 0.672509 0.221831 Sr\n0.461600 0.827491 0.221831 Sr\n0.195510 0.851221 0.675389 Sr\n0.804490 0.148779 0.175390 Sr\n0.319580 0.348351 0.927481 Sr\n0.304490 0.351221 0.175390 Sr\n0.538400 0.172509 0.721831 Sr\n0.819118 0.035142 0.554723 Pr\n0.968264 0.671483 0.883862 Pr\n0.468265 0.828517 0.883862 Pr\n0.531735 0.171483 0.383862 Pr\n0.319118 0.464858 0.554723 Pr\n0.680881 0.535142 0.054723 Pr\n0.031735 0.328517 0.383862 Pr\n0.180882 0.964858 0.054723 Pr\n0.159631 0.061276 0.261257 B\n0.840369 0.938725 0.761257 B\n0.340369 0.561276 0.761257 B\n0.659630 0.438725 0.261257 B\n0.171614 0.049279 0.845396 B\n0.828386 0.950721 0.345396 B\n0.671613 0.450721 0.845396 B\n0.227143 0.141870 0.552387 B\n0.328386 0.549279 0.345396 B\n0.272857 0.641870 0.052387 B\n0.727142 0.358130 0.552387 B\n0.513558 0.129603 0.049324 B\n0.486442 0.870397 0.549323 B\n0.986442 0.629604 0.549323 B\n0.013558 0.370397 0.049324 B\n0.772857 0.858130 0.052387 B\n0.209857 0.529125 0.819133 O\n0.419777 0.704405 0.760110 O\n0.580222 0.295595 0.260110 O\n0.709857 0.970875 0.819133 O\n0.290142 0.029125 0.319134 O\n0.790142 0.470875 0.319134 O\n0.858112 0.995594 0.052236 O\n0.271825 0.216840 0.621606 O\n0.641887 0.495594 0.552236 O\n0.358113 0.504407 0.052236 O\n0.741950 0.781914 0.980536 O\n0.241951 0.718086 0.980536 O\n0.808570 0.490844 0.792495 O\n0.919777 0.795595 0.760110 O\n0.141887 0.004406 0.552236 O\n0.614302 0.261651 0.046244 O\n0.080222 0.204405 0.260110 O\n0.611036 0.540925 0.202746 O\n0.728175 0.783160 0.121606 O\n0.228175 0.716840 0.121606 O\n0.771824 0.283160 0.621606 O\n0.459282 0.055945 0.978678 O\n0.540717 0.944056 0.478679 O\n0.040717 0.555945 0.478679 O\n0.959282 0.444056 0.978678 O\n0.451899 0.072371 0.121920 O\n0.548100 0.927629 0.621920 O\n0.048101 0.572371 0.621920 O\n0.951899 0.427629 0.121920 O\n0.114302 0.238349 0.046244 O\n0.885697 0.761652 0.546244 O\n0.388964 0.459076 0.702746 O\n0.385697 0.738349 0.546244 O\n0.113576 0.939839 0.900618 O\n0.613576 0.560162 0.900618 O\n0.386423 0.439839 0.400618 O\n0.102020 0.193218 0.848025 O\n0.258049 0.218086 0.480536 O\n0.397980 0.693219 0.348025 O\n0.602020 0.306782 0.848025 O\n0.691430 0.990844 0.292495 O\n0.308570 0.009156 0.792495 O\n0.758049 0.281914 0.480536 O\n0.191430 0.509156 0.292495 O\n0.888964 0.040925 0.702746 O\n0.111036 0.959076 0.202746 O\n0.886423 0.060162 0.400618 O\n0.897979 0.806782 0.348025 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"B",
"O"
],
"chemical_system": "B-O-Pr-Sr",
"density": 4.779854126160161,
"density_atomic": 0.0775066884805308,
"volume": 1083.7774345255414,
"volume_molar": 7.769833646695827,
"formula_full": "Sr12 Pr8 B16 O48",
"formula_reduced": "Sr3Pr2(BO3)4",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 2.777697664920635,
"spacegroup": 33
},
{
"id": "jvasp-97956",
"created_at": "2022-09-04T14:35:49.040641Z",
"updated_at": "2022-09-04T14:35:49.040669Z",
"structure_string": "B4 H40 C8 N20 O12\n1.0\n6.633291 0.000000 0.000000\n0.000000 9.531681 0.000000\n0.000000 0.000000 10.713247\nB H C N O\n4 40 8 20 12\ndirect\n0.856819 0.059718 0.938117 B\n0.643181 0.940282 0.438117 B\n0.356819 0.440282 0.061883 B\n0.143181 0.559718 0.561883 B\n0.406397 0.965786 0.119934 H\n0.093602 0.034214 0.619934 H\n0.845495 0.366488 0.269436 H\n0.654505 0.633511 0.769436 H\n0.345495 0.133512 0.730564 H\n0.154505 0.866488 0.230564 H\n0.838612 0.185360 0.303667 H\n0.661388 0.814640 0.803667 H\n0.161388 0.685360 0.196333 H\n0.593602 0.465786 0.380066 H\n0.445826 0.204640 0.424347 H\n0.054174 0.795359 0.924347 H\n0.945825 0.295359 0.575654 H\n0.554174 0.704640 0.075653 H\n0.366871 0.350898 0.481968 H\n0.866870 0.149102 0.518033 H\n0.633129 0.850898 0.018033 H\n0.338612 0.314640 0.696333 H\n0.906397 0.534214 0.880066 H\n0.133129 0.649102 0.981968 H\n0.399744 0.067516 0.252062 H\n0.100256 0.932484 0.752062 H\n0.866561 0.193721 0.768029 H\n0.366561 0.306279 0.231971 H\n0.133439 0.693721 0.731972 H\n0.839409 0.030704 0.144766 H\n0.660591 0.969296 0.644766 H\n0.339409 0.469296 0.855234 H\n0.160591 0.530704 0.355234 H\n0.160258 0.024674 0.934818 H\n0.633439 0.806279 0.268029 H\n0.660258 0.475326 0.065183 H\n0.839742 0.524674 0.565183 H\n0.557070 0.027752 0.912151 H\n0.942930 0.972248 0.412151 H\n0.057070 0.472248 0.087849 H\n0.442930 0.527752 0.587849 H\n0.600256 0.567516 0.247938 H\n0.899744 0.432484 0.747938 H\n0.339742 0.975326 0.434817 H\n0.146403 0.738012 0.382539 C\n0.353597 0.261988 0.882540 C\n0.646403 0.761988 0.617461 C\n0.853597 0.238012 0.117461 C\n0.362120 0.173939 0.086099 C\n0.637880 0.673939 0.413901 C\n0.862120 0.326061 0.913901 C\n0.137880 0.826061 0.586100 C\n0.156148 0.605674 0.423167 N\n0.359372 0.234514 0.759317 N\n0.140628 0.765486 0.259316 N\n0.640628 0.734514 0.740684 N\n0.859372 0.265486 0.240684 N\n0.141062 0.941867 0.659686 N\n0.358938 0.058132 0.159686 N\n0.641062 0.558132 0.340314 N\n0.858938 0.441868 0.840314 N\n0.343852 0.394326 0.923167 N\n0.636780 0.801654 0.364131 N\n0.843852 0.105674 0.076833 N\n0.139967 0.850056 0.460834 N\n0.360033 0.149944 0.960834 N\n0.639967 0.649944 0.539166 N\n0.860033 0.350056 0.039166 N\n0.136780 0.698346 0.635870 N\n0.363220 0.301654 0.135869 N\n0.863220 0.198346 0.864131 N\n0.656148 0.894326 0.576833 N\n0.073822 0.693501 0.906627 O\n0.426178 0.306499 0.406627 O\n0.316507 0.473050 0.600751 O\n0.183493 0.526950 0.100750 O\n0.816507 0.026950 0.399250 O\n0.465306 0.028678 0.416312 O\n0.965305 0.471322 0.583689 O\n0.534694 0.528678 0.083689 O\n0.034694 0.971322 0.916312 O\n0.926178 0.193501 0.593373 O\n0.683493 0.973050 0.899250 O\n0.573822 0.806498 0.093373 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-N-O",
"density": 1.5978148833664698,
"density_atomic": 0.12401083131699232,
"volume": 677.3601878797347,
"volume_molar": 4.856140948371199,
"formula_full": "B4 H40 C8 N20 O12",
"formula_reduced": "BH10C2N5O3",
"formula_anonymous": "AB2C3D5E10",
"energy_above_hull": 4.511779968253968,
"spacegroup": 19
},
{
"id": "jvasp-95587",
"created_at": "2022-09-04T14:36:12.352500Z",
"updated_at": "2022-09-04T14:36:12.352526Z",
"structure_string": "Na12 Li12 Al8 F48\n1.0\n9.905356 0.000000 -3.502072\n-4.952678 8.578290 -3.502072\n-0.000000 -0.000000 10.506217\nNa Li Al F\n12 12 8 48\ndirect\n0.375000 0.125000 0.250000 Na\n0.375000 0.750000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.250000 0.375000 Na\n0.250000 0.375000 0.125000 Na\n0.875000 0.750000 0.625001 Na\n0.750000 0.625000 0.875001 Na\n0.625000 0.875000 0.750001 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875001 Na\n0.875000 0.625000 0.250000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625001 Li\n0.625000 0.750000 0.375000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.750000 0.875000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.875000 0.125000 0.750001 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.250000 0.125000 0.875000 Li\n0.375000 0.250000 0.625000 Li\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n-0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.686600 0.670904 0.075930 F\n0.389330 0.313400 0.484305 F\n0.924070 0.110670 0.594975 F\n0.170904 0.484304 0.594974 F\n0.186600 0.575930 0.170904 F\n0.186600 0.110670 0.015696 F\n0.575930 0.170904 0.186600 F\n0.594974 0.170904 0.484305 F\n0.170904 0.186600 0.575930 F\n0.905026 0.389330 0.575930 F\n0.329096 0.905026 0.015696 F\n0.329096 0.924070 0.313401 F\n0.015696 0.186600 0.110670 F\n0.484305 0.389330 0.313401 F\n0.594974 0.924070 0.110670 F\n0.905026 0.015696 0.329096 F\n0.389330 0.575930 0.905026 F\n0.484305 0.594974 0.170904 F\n0.110670 0.015696 0.186600 F\n0.575930 0.905026 0.389331 F\n0.313400 0.484304 0.389331 F\n0.924070 0.313400 0.329096 F\n0.313400 0.329096 0.924071 F\n0.686600 0.515696 0.610670 F\n0.984305 0.670904 0.094975 F\n0.670904 0.094974 0.984305 F\n0.610670 0.686600 0.515696 F\n0.515696 0.610670 0.686600 F\n0.075930 0.889330 0.405026 F\n0.405026 0.075930 0.889331 F\n0.094974 0.984304 0.670904 F\n0.110670 0.594974 0.924070 F\n0.515696 0.405026 0.829096 F\n0.889330 0.984304 0.813401 F\n0.424070 0.094974 0.610670 F\n0.829096 0.515696 0.405026 F\n0.984305 0.813400 0.889331 F\n0.075930 0.686600 0.670904 F\n0.670904 0.075930 0.686600 F\n0.094974 0.610670 0.424070 F\n0.829096 0.813400 0.424071 F\n0.405026 0.829096 0.515696 F\n0.424070 0.829096 0.813401 F\n0.813400 0.889330 0.984305 F\n0.813401 0.424070 0.829097 F\n0.889331 0.405026 0.075930 F\n0.015695 0.329096 0.905026 F\n0.610670 0.424070 0.094974 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Na",
"density": 2.76583833579197,
"density_atomic": 0.08961336955093825,
"volume": 892.7239361814891,
"volume_molar": 6.7201365043827295,
"formula_full": "Na12 Li12 Al8 F48",
"formula_reduced": "Na3Li3Al2F12",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 0.1746866123749998,
"spacegroup": 230
},
{
"id": "jvasp-87859",
"created_at": "2022-09-04T14:35:40.845385Z",
"updated_at": "2022-09-04T14:35:40.845395Z",
"structure_string": "Ba12 Al8 Si12 O48\n1.0\n10.320051 0.000000 -3.648689\n-5.160026 8.937427 -3.648689\n-0.000000 0.000000 10.946068\nBa Al Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ba\n0.250000 0.875000 0.625000 Ba\n0.875000 0.625000 0.250000 Ba\n0.625000 0.875000 0.750000 Ba\n0.875000 0.750000 0.625000 Ba\n0.625000 0.250000 0.875000 Ba\n0.375000 0.750000 0.125000 Ba\n0.750000 0.125000 0.375000 Ba\n0.125000 0.375000 0.750000 Ba\n0.375000 0.125000 0.250000 Ba\n0.125000 0.250000 0.375000 Ba\n0.750000 0.625000 0.875000 Ba\n-0.000000 0.500000 0.500000 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 -0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n-0.000000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 -0.000000 Al\n0.625000 0.750000 0.375000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.125000 0.750000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.250000 0.625000 0.375000 Si\n0.195091 0.184532 0.582450 O\n0.315468 0.510560 0.397918 O\n0.989440 0.304909 0.887358 O\n0.102082 0.612642 0.917550 O\n0.184532 0.582451 0.195091 O\n0.184532 0.102082 0.989441 O\n0.582450 0.195091 0.184532 O\n0.612642 0.195091 0.510559 O\n0.684532 0.695091 0.082450 O\n0.917549 0.315468 0.304909 O\n0.804909 0.815469 0.417550 O\n0.112642 0.602083 0.417550 O\n0.695091 0.082450 0.684532 O\n0.082450 0.684532 0.695091 O\n0.010559 0.815469 0.897918 O\n0.804909 0.489441 0.387358 O\n0.417550 0.112642 0.602082 O\n0.387358 0.804909 0.489441 O\n0.897918 0.010559 0.815468 O\n0.602082 0.417550 0.112642 O\n0.112642 0.010559 0.695091 O\n0.387358 0.082450 0.897918 O\n0.082450 0.897918 0.387358 O\n0.489440 0.602083 0.684532 O\n0.602082 0.684532 0.489441 O\n0.695091 0.112642 0.010559 O\n0.489441 0.387358 0.804909 O\n0.304909 0.917550 0.315468 O\n0.417549 0.804909 0.815468 O\n0.815468 0.417550 0.804909 O\n0.989441 0.184532 0.102082 O\n0.195091 0.510560 0.612642 O\n0.582450 0.887359 0.397918 O\n0.102082 0.989441 0.184532 O\n0.510559 0.612642 0.195091 O\n0.397917 0.582451 0.887358 O\n0.887358 0.989441 0.304909 O\n0.815468 0.897918 0.010559 O\n0.612641 0.917550 0.102082 O\n0.510559 0.397918 0.315468 O\n0.397917 0.315468 0.510559 O\n0.304909 0.887359 0.989441 O\n0.315468 0.304909 0.917550 O\n0.684532 0.489441 0.602082 O\n0.010559 0.695091 0.112642 O\n0.897917 0.387358 0.082450 O\n0.917550 0.102082 0.612642 O\n0.887358 0.397918 0.582450 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ba-O-Si",
"density": 4.8828532334835755,
"density_atomic": 0.07923872779235858,
"volume": 1009.6073249640795,
"volume_molar": 7.599996779075935,
"formula_full": "Ba12 Al8 Si12 O48",
"formula_reduced": "Ba3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.4411030655,
"spacegroup": 230
},
{
"id": "jvasp-97685",
"created_at": "2022-09-04T14:36:00.983043Z",
"updated_at": "2022-09-04T14:36:00.983071Z",
"structure_string": "Ca12 Mn8 Si12 O48\n1.0\n9.882427 0.000000 -3.493966\n-4.941214 8.558433 -3.493966\n-0.000000 -0.000000 10.481897\nCa Mn Si O\n12 8 12 48\ndirect\n0.875001 0.625000 0.250000 Ca\n0.625001 0.875000 0.749999 Ca\n0.875000 0.749999 0.624999 Ca\n0.625000 0.249999 0.875000 Ca\n0.750001 0.625000 0.875000 Ca\n0.750001 0.125000 0.375000 Ca\n0.250001 0.375000 0.125000 Ca\n0.250000 0.875000 0.624999 Ca\n0.375000 0.749999 0.125000 Ca\n0.125000 0.249999 0.374999 Ca\n0.375001 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 1.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 1.000000 Mn\n0.000000 0.000000 0.500001 Mn\n0.000000 0.500000 1.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250001 0.125000 0.875001 Si\n0.625000 0.749999 0.375000 Si\n0.250000 0.625000 0.374999 Si\n0.375001 0.625000 0.750000 Si\n0.875001 0.125000 0.750000 Si\n0.750001 0.375000 0.625000 Si\n0.125000 0.749999 0.875000 Si\n0.625001 0.375000 0.250000 Si\n0.375000 0.249999 0.625000 Si\n0.750001 0.875000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.875000 0.249999 0.125000 Si\n0.194251 0.204795 0.588431 O\n0.795205 0.411569 0.805749 O\n0.010545 0.305749 0.894181 O\n0.116364 0.605820 0.911569 O\n0.204795 0.588431 0.194251 O\n0.204796 0.116364 0.010545 O\n0.588431 0.194251 0.204795 O\n0.605820 0.194251 0.489456 O\n0.704796 0.694250 0.088431 O\n0.911570 0.295205 0.305749 O\n0.805750 0.795205 0.411569 O\n0.105820 0.616363 0.411569 O\n0.694251 0.088431 0.704795 O\n0.088432 0.704795 0.694251 O\n0.989456 0.795205 0.883635 O\n0.805750 0.510545 0.394180 O\n0.411569 0.105820 0.616364 O\n0.394181 0.805749 0.510544 O\n0.883636 0.989455 0.795204 O\n0.616364 0.411569 0.105820 O\n0.105820 0.989455 0.694251 O\n0.394180 0.088431 0.883636 O\n0.088432 0.883636 0.394180 O\n0.510544 0.616363 0.704795 O\n0.616364 0.704795 0.510544 O\n0.694251 0.105820 0.989455 O\n0.510544 0.394180 0.805749 O\n0.305749 0.911568 0.295204 O\n0.411570 0.805749 0.795205 O\n0.295205 0.489455 0.383635 O\n0.010545 0.204795 0.116364 O\n0.194251 0.489455 0.605819 O\n0.588431 0.894180 0.383635 O\n0.116364 0.010545 0.204795 O\n0.489456 0.605820 0.194251 O\n0.383636 0.588431 0.894180 O\n0.894181 0.010545 0.305749 O\n0.795205 0.883636 0.989455 O\n0.605820 0.911568 0.116363 O\n0.489456 0.383636 0.295204 O\n0.383637 0.295205 0.489455 O\n0.305750 0.894180 0.010544 O\n0.295205 0.305749 0.911569 O\n0.704796 0.510545 0.616363 O\n0.989456 0.694250 0.105819 O\n0.883636 0.394180 0.088430 O\n0.911570 0.116364 0.605820 O\n0.894180 0.383636 0.588431 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.793763020080778,
"density_atomic": 0.09023857511521388,
"volume": 886.5388210957278,
"volume_molar": 6.673576962303662,
"formula_full": "Ca12 Mn8 Si12 O48",
"formula_reduced": "Ca3Mn2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.732894177137931,
"spacegroup": 230
},
{
"id": "jvasp-61588",
"created_at": "2022-09-04T14:35:52.176355Z",
"updated_at": "2022-09-04T14:35:52.176373Z",
"structure_string": "Y12 Sc8 Al12 O48\n1.0\n-6.200181 6.200181 6.200181\n6.200181 -6.200181 6.200181\n6.200181 6.200181 -6.200181\nY Sc Al O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Y\n0.250000 0.375000 0.125000 Y\n0.125000 0.250000 0.375000 Y\n0.375000 0.750000 0.125000 Y\n0.375000 0.125000 0.250000 Y\n0.750000 0.125000 0.375000 Y\n0.750000 0.625000 0.875000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.125000 0.375000 0.750000 Y\n0.625000 0.875000 0.750000 Y\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Al\n0.125000 0.875000 0.250000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.125000 0.750000 0.875000 Al\n0.625000 0.375000 0.250000 Al\n0.875000 0.125000 0.750000 Al\n0.250000 0.125000 0.875000 Al\n0.750000 0.375000 0.625000 Al\n0.375000 0.625000 0.750000 Al\n0.625000 0.750000 0.375000 Al\n0.875000 0.250000 0.125000 Al\n0.286079 0.474017 0.374567 O\n0.125433 0.599450 0.911514 O\n0.187938 0.213921 0.588486 O\n0.099450 0.625433 0.411514 O\n0.312062 0.900550 0.025983 O\n0.900550 0.025983 0.312062 O\n0.374567 0.286079 0.474017 O\n0.599450 0.911514 0.125433 O\n0.525983 0.400550 0.812062 O\n0.812062 0.525983 0.400550 O\n0.625433 0.411514 0.099450 O\n0.687938 0.088486 0.713921 O\n0.974017 0.786079 0.874567 O\n0.025983 0.312062 0.900550 O\n0.411514 0.099450 0.625433 O\n0.088486 0.713921 0.687938 O\n0.213921 0.588486 0.187938 O\n0.713921 0.687938 0.088486 O\n0.474017 0.374567 0.286079 O\n0.911514 0.125433 0.599450 O\n0.400550 0.812062 0.525983 O\n0.786079 0.874567 0.974017 O\n0.088486 0.874567 0.400550 O\n0.411514 0.812062 0.786079 O\n0.525983 0.625433 0.713921 O\n0.974017 0.687938 0.099450 O\n0.687938 0.099450 0.974017 O\n0.625433 0.713921 0.525983 O\n0.812062 0.786079 0.411514 O\n0.874567 0.400550 0.088486 O\n0.713921 0.525983 0.625433 O\n0.099450 0.974017 0.687938 O\n0.588486 0.187938 0.213921 O\n0.400550 0.088486 0.874567 O\n0.911514 0.286079 0.312062 O\n0.588486 0.900550 0.374567 O\n0.474017 0.599450 0.187938 O\n0.874567 0.974017 0.786079 O\n0.312062 0.911514 0.286079 O\n0.374567 0.588486 0.900550 O\n0.187938 0.474017 0.599450 O\n0.125433 0.025983 0.213921 O\n0.286079 0.312062 0.911514 O\n0.900550 0.374567 0.588486 O\n0.599450 0.187938 0.474017 O\n0.213921 0.125433 0.025983 O\n0.786079 0.411514 0.812062 O\n0.025983 0.213921 0.125433 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Sc",
"Al",
"O"
],
"chemical_system": "Al-O-Sc-Y",
"density": 4.386092680098496,
"density_atomic": 0.083910612640409,
"volume": 953.3954941174419,
"volume_molar": 7.176852331906233,
"formula_full": "Y12 Sc8 Al12 O48",
"formula_reduced": "Y3Sc2Al3O12",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.8454583625,
"spacegroup": 230
},
{
"id": "jvasp-87858",
"created_at": "2022-09-04T14:36:18.738449Z",
"updated_at": "2022-09-04T14:36:18.738478Z",
"structure_string": "Sr12 Al8 Si12 O48\n1.0\n9.995232 0.000000 -3.533848\n-4.997617 8.656125 -3.533848\n0.000000 0.000000 10.601545\nSr Al Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.249999 0.875000 0.624999 Sr\n0.874999 0.625000 0.249999 Sr\n0.624999 0.875000 0.749999 Sr\n0.874999 0.750000 0.624999 Sr\n0.625000 0.250000 0.874999 Sr\n0.374999 0.750000 0.124999 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.375000 0.749999 Sr\n0.375000 0.125000 0.250000 Sr\n0.125000 0.250000 0.375000 Sr\n0.749999 0.625000 0.874999 Sr\n-0.000000 0.500000 0.499999 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 0.500000 0.499999 Al\n0.500000 -0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n-0.000000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 -0.000000 Al\n0.624999 0.750000 0.374999 Si\n0.250000 0.125000 0.874999 Si\n0.749999 0.875000 0.124999 Si\n0.375000 0.250000 0.624999 Si\n0.625000 0.375000 0.250000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.125000 0.749999 Si\n0.750000 0.375000 0.624999 Si\n0.124999 0.875000 0.249999 Si\n0.375000 0.625000 0.749999 Si\n0.125000 0.750000 0.874999 Si\n0.250000 0.625000 0.374999 Si\n0.191614 0.191263 0.583197 O\n0.308736 0.500351 0.391934 O\n0.999648 0.308386 0.891583 O\n0.108065 0.608416 0.916802 O\n0.191263 0.583197 0.191614 O\n0.191263 0.108065 0.999648 O\n0.583197 0.191614 0.191263 O\n0.608416 0.191614 0.500351 O\n0.691263 0.691614 0.083197 O\n0.916802 0.308737 0.308385 O\n0.808385 0.808736 0.416801 O\n0.108416 0.608065 0.416802 O\n0.691614 0.083198 0.691263 O\n0.083197 0.691263 0.691614 O\n0.000351 0.808736 0.891934 O\n0.808385 0.499649 0.391583 O\n0.416802 0.108417 0.608065 O\n0.391583 0.808385 0.499648 O\n0.891934 0.000351 0.808736 O\n0.608065 0.416802 0.108416 O\n0.108417 0.000351 0.691614 O\n0.391583 0.083198 0.891934 O\n0.083197 0.891934 0.391583 O\n0.499648 0.608065 0.691262 O\n0.608065 0.691263 0.499648 O\n0.691614 0.108417 0.000351 O\n0.499649 0.391583 0.808385 O\n0.308385 0.916802 0.308736 O\n0.416802 0.808385 0.808736 O\n0.808736 0.416802 0.808385 O\n0.999649 0.191263 0.108065 O\n0.191614 0.500351 0.608416 O\n0.583197 0.891583 0.391934 O\n0.108065 0.999648 0.191263 O\n0.500351 0.608416 0.191614 O\n0.391934 0.583197 0.891583 O\n0.891583 0.999648 0.308385 O\n0.808736 0.891934 0.000350 O\n0.608416 0.916802 0.108065 O\n0.500351 0.391934 0.308736 O\n0.391934 0.308737 0.500351 O\n0.308385 0.891583 0.999648 O\n0.308737 0.308386 0.916802 O\n0.691263 0.499649 0.608065 O\n0.000351 0.691614 0.108416 O\n0.891934 0.391583 0.083197 O\n0.916802 0.108065 0.608416 O\n0.891583 0.391934 0.583197 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
"density": 4.294684118930043,
"density_atomic": 0.08721765938577612,
"volume": 917.2454358829857,
"volume_molar": 6.904726407943619,
"formula_full": "Sr12 Al8 Si12 O48",
"formula_reduced": "Sr3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.3703661165,
"spacegroup": 230
},
{
"id": "jvasp-21042",
"created_at": "2022-09-04T14:38:12.743802Z",
"updated_at": "2022-09-04T14:38:12.743826Z",
"structure_string": "Ca12 Co8 Ge12 O48\n1.0\n9.978903 -0.000000 -3.528075\n-4.989451 8.641983 -3.528075\n0.000000 0.000000 10.584225\nCa Co Ge O\n12 8 12 48\ndirect\n0.625000 0.250000 0.874999 Ca\n0.875000 0.750000 0.624999 Ca\n0.750000 0.625000 0.874999 Ca\n0.250000 0.875000 0.624999 Ca\n0.875000 0.625000 0.249999 Ca\n0.625000 0.875000 0.749999 Ca\n0.375000 0.750000 0.124999 Ca\n0.125000 0.250000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.374999 Ca\n0.125000 0.375000 0.749999 Ca\n0.375000 0.125000 0.250000 Ca\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n-0.000000 -0.000000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 0.499999 Co\n0.500000 0.000000 0.499999 Co\n0.500000 0.500000 -0.000001 Co\n-0.000000 0.500000 0.499999 Co\n0.250000 0.125000 0.874999 Ge\n0.625000 0.375000 0.249999 Ge\n0.375000 0.625000 0.749999 Ge\n0.750000 0.375000 0.624999 Ge\n0.625000 0.750000 0.374999 Ge\n0.875000 0.250000 0.124999 Ge\n0.750000 0.875000 0.124999 Ge\n0.125000 0.750000 0.874999 Ge\n0.250000 0.625000 0.374999 Ge\n0.125000 0.875000 0.249999 Ge\n0.875000 0.125000 0.749999 Ge\n0.375000 0.250000 0.624999 Ge\n0.917868 0.116000 0.597761 O\n0.320106 0.902238 0.018239 O\n0.301869 0.481761 0.383999 O\n0.301869 0.320106 0.917868 O\n0.481761 0.384000 0.301868 O\n0.902238 0.384000 0.582130 O\n0.384000 0.301869 0.481760 O\n0.198131 0.116000 0.018239 O\n0.116000 0.597762 0.917868 O\n0.179894 0.198131 0.582131 O\n0.902238 0.018239 0.320105 O\n0.018239 0.320106 0.902238 O\n0.597762 0.917868 0.115999 O\n0.179894 0.481761 0.597761 O\n0.582131 0.902238 0.383999 O\n0.320106 0.917868 0.301868 O\n0.481760 0.597762 0.179893 O\n0.384000 0.582131 0.902237 O\n0.917868 0.301869 0.320105 O\n0.018239 0.198131 0.116000 O\n0.198131 0.582131 0.179893 O\n0.582131 0.179894 0.198131 O\n0.801868 0.884000 0.981759 O\n0.616000 0.698131 0.518238 O\n0.820106 0.801868 0.417868 O\n0.801868 0.417869 0.820105 O\n0.082131 0.884000 0.402237 O\n0.679894 0.097762 0.981760 O\n0.698131 0.518239 0.615999 O\n0.698131 0.679894 0.082130 O\n0.518239 0.616000 0.698130 O\n0.097762 0.616000 0.417868 O\n0.116000 0.018239 0.198131 O\n0.402238 0.820106 0.518238 O\n0.884000 0.981760 0.801867 O\n0.981760 0.801868 0.883998 O\n0.082131 0.698131 0.679893 O\n0.616000 0.417869 0.097761 O\n0.518239 0.402238 0.820105 O\n0.679894 0.082131 0.698131 O\n0.417869 0.097762 0.616000 O\n0.820106 0.518239 0.402237 O\n0.402238 0.082131 0.883999 O\n0.097762 0.981760 0.679893 O\n0.597762 0.179894 0.481760 O\n0.981760 0.679894 0.097761 O\n0.884000 0.402238 0.082130 O\n0.417869 0.820106 0.801868 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Ge",
"O"
],
"chemical_system": "Ca-Co-Ge-O",
"density": 4.715607636602344,
"density_atomic": 0.08764652758492154,
"volume": 912.7572101756941,
"volume_molar": 6.870940499228668,
"formula_full": "Ca12 Co8 Ge12 O48",
"formula_reduced": "Ca3Co2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.2053161455,
"spacegroup": 230
},
{
"id": "jvasp-97973",
"created_at": "2022-09-04T14:36:01.624990Z",
"updated_at": "2022-09-04T14:36:01.625021Z",
"structure_string": "Mg16 Si16 O48\n1.0\n18.372208 0.000000 0.012978\n0.000000 8.843102 0.000000\n0.006382 0.000000 5.199006\nMg Si O\n16 16 48\ndirect\n0.874295 0.846125 0.072122 Mg\n0.380251 0.011358 0.855483 Mg\n0.619749 0.511357 0.644519 Mg\n0.619749 0.988642 0.144518 Mg\n0.380251 0.488642 0.355483 Mg\n0.625353 0.153740 0.642763 Mg\n0.625354 0.346259 0.142762 Mg\n0.374646 0.846259 0.357239 Mg\n0.374646 0.653740 0.857239 Mg\n0.126649 0.513004 0.931222 Mg\n0.126649 0.986996 0.431221 Mg\n0.873351 0.486996 0.068779 Mg\n0.874295 0.653875 0.572123 Mg\n0.125705 0.153875 0.927879 Mg\n0.125705 0.346125 0.427878 Mg\n0.873351 0.013004 0.568780 Mg\n0.772994 0.339630 0.490804 Si\n0.473185 0.162956 0.306787 Si\n0.526815 0.662956 0.193214 Si\n0.526815 0.837044 0.693215 Si\n0.473185 0.337044 0.806787 Si\n0.772994 0.160370 0.990804 Si\n0.227006 0.839630 0.009197 Si\n0.227006 0.660369 0.509198 Si\n0.725955 0.839551 0.423551 Si\n0.725955 0.660448 0.923551 Si\n0.274045 0.160449 0.576451 Si\n0.274045 0.339551 0.076450 Si\n0.977475 0.158889 0.267351 Si\n0.022525 0.658889 0.232650 Si\n0.022525 0.841110 0.732650 Si\n0.977475 0.341111 0.767352 Si\n0.198962 0.799196 0.709357 O\n0.185969 0.510336 0.608051 O\n0.814031 0.010336 0.891951 O\n0.683939 0.158811 0.980593 O\n0.185969 0.989664 0.108050 O\n0.316061 0.658811 0.519409 O\n0.801038 0.299196 0.790645 O\n0.683939 0.341189 0.480592 O\n0.814031 0.489664 0.391950 O\n0.801038 0.200804 0.290644 O\n0.437931 0.662537 0.191442 O\n0.562069 0.337463 0.808559 O\n0.437931 0.837463 0.691443 O\n0.562069 0.162537 0.308559 O\n0.433737 0.483149 0.688888 O\n0.566263 0.983149 0.811114 O\n0.566263 0.516851 0.311114 O\n0.433737 0.016851 0.188887 O\n0.446633 0.191363 0.615883 O\n0.553367 0.691363 0.884119 O\n0.316061 0.841189 0.019409 O\n0.198962 0.700804 0.209357 O\n0.304558 0.289764 0.369794 O\n0.937420 -0.001343 0.247098 O\n0.695442 0.710236 0.630207 O\n0.065851 0.340260 0.760865 O\n0.934149 0.840260 0.739137 O\n0.934149 0.659740 0.239137 O\n0.065851 0.159740 0.260864 O\n0.937420 0.501343 0.747099 O\n0.062580 0.001343 0.752903 O\n0.062580 0.498657 0.252903 O\n0.553367 0.808637 0.384118 O\n0.945757 0.216391 0.554963 O\n0.054243 0.716391 0.945038 O\n0.054243 0.783609 0.445038 O\n0.945757 0.283609 0.054963 O\n0.185580 0.162211 0.585952 O\n0.814420 0.662211 0.914050 O\n0.814420 0.837789 0.414050 O\n0.185580 0.337789 0.085951 O\n0.314415 0.002166 0.540323 O\n0.685584 0.502165 0.959679 O\n0.685584 0.997834 0.459678 O\n0.314416 0.497834 0.040322 O\n0.304558 0.210236 0.869794 O\n0.695442 0.789764 0.130207 O\n0.446633 0.308637 0.115882 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.1576790110005772,
"density_atomic": 0.09471179269038539,
"volume": 844.6677834672762,
"volume_molar": 6.358385359346423,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.4200916300000002,
"spacegroup": 14
}
]
}