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=-id&page=130",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-id&page=128",
"results": [
{
"id": "jvasp-97419",
"created_at": "2022-09-04T14:36:02.224254Z",
"updated_at": "2022-09-04T14:36:02.224272Z",
"structure_string": "Sn12 O24\n1.0\n4.756146 0.000000 0.000000\n0.000000 5.826182 0.000000\n0.000000 0.000000 16.099528\nSn O\n12 24\ndirect\n0.997292 0.347031 0.416010 Sn\n0.002709 0.652969 0.583990 Sn\n0.500000 0.527610 0.250000 Sn\n0.502710 0.847030 0.416010 Sn\n0.500000 0.472389 0.750000 Sn\n0.497291 0.152969 0.583990 Sn\n0.000000 0.972389 0.750000 Sn\n0.997292 0.652969 0.916010 Sn\n0.000000 0.027611 0.250000 Sn\n0.002709 0.347031 0.083990 Sn\n0.502710 0.152969 0.916010 Sn\n0.497291 0.847030 0.083990 Sn\n0.289168 0.123188 0.028984 O\n0.210832 0.376812 0.528984 O\n0.728761 0.800379 0.305493 O\n0.771241 0.300379 0.305493 O\n0.728761 0.199620 0.805493 O\n0.271240 0.800379 0.194507 O\n0.784918 0.072823 0.138333 O\n0.215083 0.072823 0.361667 O\n0.771241 0.699620 0.805493 O\n0.289168 0.876812 0.528984 O\n0.715084 0.427177 0.638333 O\n0.284917 0.427177 0.861667 O\n0.210832 0.623188 0.028984 O\n0.710833 0.876812 0.971016 O\n0.789169 0.376812 0.971016 O\n0.715084 0.572823 0.138333 O\n0.789169 0.623188 0.471016 O\n0.228760 0.300379 0.194507 O\n0.710833 0.123188 0.471016 O\n0.784918 0.927176 0.638333 O\n0.271240 0.199620 0.694507 O\n0.215083 0.927176 0.861667 O\n0.284917 0.572823 0.361667 O\n0.228760 0.699620 0.694507 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 6.73157341731577,
"density_atomic": 0.08069565148689199,
"volume": 446.1206934533239,
"volume_molar": 7.462782255346464,
"formula_full": "Sn12 O24",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.9538195666666668,
"spacegroup": 60
},
{
"id": "jvasp-97417",
"created_at": "2022-09-04T14:35:59.152718Z",
"updated_at": "2022-09-04T14:35:59.152744Z",
"structure_string": "Ba12 Sb16 O4\n1.0\n7.066636 -0.007851 0.000000\n-2.079456 12.108545 0.000000\n0.000000 0.000000 12.887271\nBa Sb O\n12 16 4\ndirect\n0.671183 0.479096 0.768359 Ba\n0.752552 0.547086 0.441321 Ba\n0.607606 0.221086 0.551525 Ba\n0.392394 0.778914 0.448475 Ba\n0.107606 0.721087 0.948475 Ba\n0.252552 0.047086 0.058679 Ba\n0.828818 0.020904 0.268360 Ba\n0.747449 0.952915 0.941321 Ba\n0.892394 0.278914 0.051525 Ba\n0.328817 0.520904 0.231640 Ba\n0.247449 0.452915 0.558679 Ba\n0.171182 0.979096 0.731640 Ba\n0.661777 0.939553 0.655581 Sb\n0.535605 0.185064 0.842092 Sb\n0.945560 0.234781 0.766121 Sb\n0.445560 0.734781 0.733878 Sb\n0.086770 0.157393 0.485832 Sb\n0.838223 0.560448 0.155581 Sb\n0.554440 0.265219 0.266121 Sb\n0.464396 0.814937 0.157908 Sb\n0.035604 0.685064 0.657908 Sb\n0.964396 0.314937 0.342092 Sb\n0.161777 0.439552 0.844419 Sb\n0.413230 0.342607 0.985832 Sb\n0.338223 0.060448 0.344419 Sb\n0.913230 0.842608 0.514168 Sb\n0.586770 0.657393 0.014168 Sb\n0.054440 0.765219 0.233878 Sb\n0.588491 0.420534 0.586575 O\n0.911510 0.079466 0.086575 O\n0.088490 0.920534 0.913425 O\n0.411509 0.579466 0.413425 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb",
"density": 5.512607761873187,
"density_atomic": 0.029024664287826858,
"volume": 1102.5105986642202,
"volume_molar": 20.748356295461882,
"formula_full": "Ba12 Sb16 O4",
"formula_reduced": "Ba3Sb4O",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.01993447625,
"spacegroup": 14
},
{
"id": "jvasp-97415",
"created_at": "2022-09-04T14:35:57.322360Z",
"updated_at": "2022-09-04T14:35:57.322394Z",
"structure_string": "Sr10 B6 Cl2 O18\n1.0\n7.424135 0.000000 0.000000\n0.000000 8.209886 -2.932579\n0.000000 0.006462 8.717924\nSr B Cl O\n10 6 2 18\ndirect\n0.000000 0.760645 0.760645 Sr\n0.062607 0.004588 0.260678 Sr\n0.500000 0.239355 0.239355 Sr\n0.250000 0.365042 0.634958 Sr\n0.750001 0.634958 0.365042 Sr\n0.250000 0.637718 0.362282 Sr\n0.562607 0.995412 0.739321 Sr\n0.750001 0.362282 0.637718 Sr\n0.437393 0.739322 0.995411 Sr\n0.937394 0.260679 0.004588 Sr\n0.528973 0.409347 0.985306 B\n0.971028 0.014693 0.590653 B\n0.000000 0.369446 0.369445 B\n0.471028 0.985307 0.409347 B\n0.500000 0.630555 0.630554 B\n0.028972 0.590654 0.014694 B\n0.750001 0.946922 0.053079 Cl\n0.250000 0.053079 0.946921 Cl\n0.385792 0.970991 0.264396 O\n0.990277 0.478659 0.859804 O\n0.013481 0.153606 0.554121 O\n0.009723 0.859804 0.478659 O\n0.663368 0.696474 0.697132 O\n0.885792 0.029009 0.735603 O\n0.509724 0.140196 0.521341 O\n0.986520 0.554122 0.153606 O\n0.163367 0.303526 0.302868 O\n0.614209 0.264396 0.970990 O\n0.114209 0.735604 0.029009 O\n0.486520 0.445878 0.846393 O\n0.836633 0.302868 0.303526 O\n0.000000 0.508740 0.508739 O\n0.513481 0.846394 0.445878 O\n0.500000 0.491260 0.491260 O\n0.336633 0.697133 0.696473 O\n0.490277 0.521341 0.140196 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-O-Sr",
"density": 4.0613315922975906,
"density_atomic": 0.0677316199199571,
"volume": 531.5095082997211,
"volume_molar": 8.891180761831412,
"formula_full": "Sr10 B6 Cl2 O18",
"formula_reduced": "Sr5B3ClO9",
"formula_anonymous": "AB3C5D9",
"energy_above_hull": 2.091908048194444,
"spacegroup": 20
},
{
"id": "jvasp-97414",
"created_at": "2022-09-04T14:35:54.203921Z",
"updated_at": "2022-09-04T14:35:54.203948Z",
"structure_string": "Tb6 Si4 Cl10 O12\n1.0\n7.320859 0.009340 1.217662\n-0.023964 7.320826 1.217662\n0.007561 0.007596 11.673761\nTb Si Cl O\n6 4 10 12\ndirect\n0.918801 0.414194 0.332095 Tb\n0.081200 0.585807 0.667904 Tb\n0.500000 0.000000 -0.000000 Tb\n0.414194 0.918801 0.332095 Tb\n0.000000 0.500000 -0.000000 Tb\n0.585806 0.081200 0.667904 Tb\n0.890431 0.182938 0.854838 Si\n0.109569 0.817063 0.145161 Si\n0.182937 0.890432 0.854838 Si\n0.817063 0.109569 0.145161 Si\n0.317258 0.894734 0.579180 Cl\n0.616634 0.616635 0.359437 Cl\n0.681946 0.681946 0.003741 Cl\n0.682743 0.105267 0.420819 Cl\n0.894733 0.317258 0.579180 Cl\n0.105267 0.682743 0.420819 Cl\n0.765263 0.765264 0.669543 Cl\n0.318054 0.318055 0.996258 Cl\n0.234737 0.234737 0.330457 Cl\n0.383366 0.383367 0.640562 Cl\n0.048420 0.048421 0.802811 O\n0.044141 0.605589 0.172395 O\n0.605588 0.044141 0.172395 O\n0.859207 0.140793 -0.000000 O\n0.955859 0.394412 0.827605 O\n0.951580 0.951581 0.197188 O\n0.394412 0.955860 0.827605 O\n0.692017 0.133296 0.827420 O\n0.133296 0.692018 0.827420 O\n0.866704 0.307983 0.172580 O\n0.307984 0.866705 0.172580 O\n0.140793 0.859208 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Tb",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si-Tb",
"density": 4.280412202080487,
"density_atomic": 0.05115747878982577,
"volume": 625.5194891731877,
"volume_molar": 11.771770037263227,
"formula_full": "Tb6 Si4 Cl10 O12",
"formula_reduced": "Tb3Si2Cl5O6",
"formula_anonymous": "A2B3C5D6",
"energy_above_hull": 1.80710710859375,
"spacegroup": 12
},
{
"id": "jvasp-97413",
"created_at": "2022-09-04T14:35:52.669428Z",
"updated_at": "2022-09-04T14:35:52.669458Z",
"structure_string": "Na6 Si6 B6 O24\n1.0\n8.068432 0.000000 0.000000\n-4.034216 6.987467 -0.000000\n-0.000000 0.000000 7.702520\nNa Si B O\n6 6 6 24\ndirect\n0.000000 0.000000 0.231101 Na\n0.333333 0.666667 0.266421 Na\n0.666667 0.333333 0.766421 Na\n0.666667 0.333333 0.197393 Na\n0.000000 0.000000 0.731101 Na\n0.333333 0.666667 0.697393 Na\n0.683580 0.660926 0.512394 Si\n0.339074 0.022655 0.512394 Si\n0.316420 0.339074 0.012394 Si\n0.022654 0.683580 0.012394 Si\n0.977345 0.316420 0.512394 Si\n0.660925 0.977346 0.012394 Si\n0.661674 0.981167 0.392866 B\n0.981167 0.319493 0.892866 B\n0.680507 0.661675 0.892866 B\n0.319492 0.338326 0.392866 B\n0.338325 0.018833 0.892866 B\n0.018833 0.680508 0.392866 B\n0.529647 0.074056 0.968322 O\n0.749228 0.888456 0.492740 O\n0.728178 0.631625 0.713309 O\n0.809722 0.599302 0.389196 O\n0.544408 0.470353 0.968322 O\n0.455592 0.529648 0.468322 O\n0.860772 0.749228 0.992740 O\n0.271821 0.368376 0.213309 O\n0.903445 0.271821 0.713309 O\n0.925944 0.455592 0.968322 O\n0.250772 0.111544 0.992740 O\n0.139228 0.250772 0.492740 O\n0.210420 0.809723 0.889196 O\n0.470352 0.925945 0.468322 O\n0.111544 0.860773 0.492740 O\n0.400698 0.210421 0.389196 O\n0.631624 0.903446 0.213309 O\n0.888455 0.139228 0.992740 O\n0.368375 0.096554 0.713309 O\n0.599301 0.789580 0.889196 O\n0.096554 0.728179 0.213309 O\n0.190277 0.400698 0.889196 O\n0.074055 0.544408 0.468322 O\n0.789579 0.190278 0.389196 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Si",
"B",
"O"
],
"chemical_system": "B-Na-O-Si",
"density": 2.888209442500244,
"density_atomic": 0.09671805243048864,
"volume": 434.25192034532995,
"volume_molar": 6.226490927666392,
"formula_full": "Na6 Si6 B6 O24",
"formula_reduced": "NaSiBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.314733454761905,
"spacegroup": 173
},
{
"id": "jvasp-97412",
"created_at": "2022-09-04T14:35:49.998286Z",
"updated_at": "2022-09-04T14:35:49.998314Z",
"structure_string": "Cd4 Ge4 Bi8 O24\n1.0\n5.683779 0.000000 0.000000\n0.000000 10.125678 -0.033041\n0.000000 0.034838 10.610243\nCd Ge Bi O\n4 4 8 24\ndirect\n0.749980 0.611447 0.499996 Cd\n0.249980 0.888554 0.000004 Cd\n0.750020 0.111447 -0.000004 Cd\n0.250020 0.388554 0.500004 Cd\n0.749938 0.651799 0.999987 Ge\n0.249938 0.848202 0.500013 Ge\n0.750063 0.151799 0.499987 Ge\n0.250062 0.348202 0.000013 Ge\n0.784711 0.887744 0.259071 Bi\n0.715288 0.887758 0.740888 Bi\n0.284711 0.612257 0.240929 Bi\n0.215289 0.112256 0.740929 Bi\n0.784712 0.387758 0.240889 Bi\n0.215288 0.612242 0.759111 Bi\n0.284712 0.112242 0.259111 Bi\n0.715289 0.387744 0.759071 Bi\n0.621617 0.553615 0.121438 O\n0.534437 0.749948 0.920974 O\n0.534688 0.250040 0.578995 O\n0.965563 0.249948 0.420974 O\n0.014594 0.468320 0.647909 O\n0.878373 0.553635 0.878565 O\n0.034688 0.249960 0.921004 O\n0.034437 0.750052 0.579025 O\n0.014586 0.968333 0.852087 O\n0.465312 0.749960 0.421005 O\n0.378372 0.946366 0.621434 O\n0.121617 0.946385 0.378562 O\n0.378383 0.446385 0.878562 O\n0.621628 0.053634 0.378565 O\n0.985406 0.531681 0.352091 O\n0.121628 0.446366 0.121434 O\n0.985414 0.031668 0.147913 O\n0.878384 0.053615 0.621438 O\n0.514586 0.531668 0.647913 O\n0.965312 0.750040 0.078995 O\n0.514594 0.031681 0.852091 O\n0.485406 0.968320 0.147909 O\n0.465563 0.250052 0.079026 O\n0.485414 0.468332 0.352087 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cd",
"Ge",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-Ge-O",
"density": 7.603264172107541,
"density_atomic": 0.06550413442320105,
"volume": 610.648478179605,
"volume_molar": 9.193527726193427,
"formula_full": "Cd4 Ge4 Bi8 O24",
"formula_reduced": "CdGe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.66655153,
"spacegroup": 60
},
{
"id": "jvasp-97410",
"created_at": "2022-09-04T14:35:47.279938Z",
"updated_at": "2022-09-04T14:35:47.279960Z",
"structure_string": "Cu8 Se8 O24\n1.0\n7.604611 0.000000 -1.179844\n0.000000 8.353040 0.000000\n0.066181 0.000000 8.567783\nCu Se O\n8 8 24\ndirect\n0.470397 0.797544 0.030988 Cu\n0.411410 0.391649 0.613350 Cu\n0.588590 0.608351 0.386651 Cu\n0.088590 0.891649 0.886650 Cu\n0.529603 0.202456 0.969012 Cu\n0.911410 0.108351 0.113350 Cu\n0.029603 0.297544 0.469012 Cu\n0.970397 0.702456 0.530988 Cu\n0.189856 0.866653 0.295695 Se\n0.677068 0.975292 0.329421 Se\n0.689855 0.633347 0.795695 Se\n0.322932 0.024708 0.670579 Se\n0.810144 0.133347 0.704305 Se\n0.177068 0.524708 0.829420 Se\n0.310144 0.366653 0.204305 Se\n0.822932 0.475292 0.170580 Se\n0.662366 0.931884 0.129069 O\n0.432232 0.424346 0.389247 O\n0.381884 0.789491 0.239006 O\n0.567767 0.575653 0.610754 O\n0.745146 0.790206 0.425093 O\n0.120037 0.930865 0.659790 O\n0.618116 0.210509 0.760994 O\n0.620037 0.569135 0.159791 O\n0.837634 0.431884 0.370932 O\n0.881884 0.710509 0.739006 O\n0.067768 0.924346 0.110754 O\n0.754854 0.290206 0.074907 O\n0.118116 0.289491 0.260994 O\n0.879963 0.069135 0.340210 O\n0.337634 0.068116 0.870931 O\n0.245146 0.709794 0.925093 O\n0.081983 0.694709 0.335636 O\n0.918017 0.305291 0.664364 O\n0.254854 0.209794 0.574907 O\n0.162366 0.568116 0.629068 O\n0.379963 0.430865 0.840210 O\n0.418017 0.194709 0.164364 O\n0.581983 0.805291 0.835636 O\n0.932232 0.075654 0.889247 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 4.644441069979123,
"density_atomic": 0.0734090846411915,
"volume": 544.8916873914417,
"volume_molar": 8.203536101062948,
"formula_full": "Cu8 Se8 O24",
"formula_reduced": "CuSeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.5972348633333333,
"spacegroup": 14
},
{
"id": "jvasp-9741",
"created_at": "2022-09-04T14:37:13.074170Z",
"updated_at": "2022-09-04T14:37:13.074200Z",
"structure_string": "Th2 Si2 O8\n1.0\n5.748533 0.011704 -1.694679\n-3.211412 4.767873 -1.694679\n-0.006212 -0.011704 5.993124\nTh Si O\n2 2 8\ndirect\n0.625000 0.374999 0.249999 Th\n0.375000 0.625000 0.749999 Th\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.749999 Si\n0.136179 0.709160 0.427017 O\n0.709160 0.782143 0.572982 O\n0.709160 0.136179 0.927016 O\n0.782143 0.709159 0.072982 O\n0.290839 0.863821 0.072982 O\n0.217857 0.290840 0.927017 O\n0.863821 0.290839 0.572982 O\n0.290840 0.217857 0.427017 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Th",
"Si",
"O"
],
"chemical_system": "O-Si-Th",
"density": 6.553271877778233,
"density_atomic": 0.07305550621903525,
"volume": 164.25866606168688,
"volume_molar": 8.24324006727761,
"formula_full": "Th2 Si2 O8",
"formula_reduced": "ThSiO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.392034700000001,
"spacegroup": 141
},
{
"id": "jvasp-97409",
"created_at": "2022-09-04T14:35:45.676756Z",
"updated_at": "2022-09-04T14:35:45.676767Z",
"structure_string": "Rb1 Ta1 P2 O8\n1.0\n5.027089 -0.035885 0.273621\n2.290206 4.475251 0.273621\n0.064195 0.038947 8.254241\nRb Ta P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n-0.000001 0.000000 0.500000 Ta\n0.637108 0.637108 0.707456 P\n0.362892 0.362892 0.292544 P\n0.319155 0.319154 0.121870 O\n0.773809 0.300449 0.665088 O\n0.226192 0.699551 0.334912 O\n0.300449 0.773809 0.665088 O\n0.699551 0.226191 0.334912 O\n0.680846 0.680846 0.878129 O\n0.220783 0.220783 0.423733 O\n0.779217 0.779216 0.576267 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ta",
"density": 4.068301285150456,
"density_atomic": 0.06442274174067342,
"volume": 186.2696258458646,
"volume_molar": 9.347849217969422,
"formula_full": "Rb1 Ta1 P2 O8",
"formula_reduced": "RbTa(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.9377540166666667,
"spacegroup": 12
},
{
"id": "jvasp-97406",
"created_at": "2022-09-04T14:35:44.329471Z",
"updated_at": "2022-09-04T14:35:44.329490Z",
"structure_string": "Al2 P2 O8\n1.0\n4.770292 -0.421406 0.086464\n-2.470044 4.740658 -0.102192\n0.291190 0.036516 7.043445\nAl P O\n2 2 8\ndirect\n0.402646 0.929421 0.166727 Al\n-0.127401 0.420336 0.500057 Al\n0.843956 0.471374 0.936457 P\n0.581229 0.556458 0.171939 P\n0.782067 0.178472 0.014464 O\n0.304742 0.533314 0.515938 O\n0.309770 0.220894 0.208033 O\n0.443842 -0.172586 0.584492 O\n0.731695 0.439477 0.731499 O\n-0.091863 0.644368 0.305589 O\n0.206383 0.729334 0.949445 O\n0.612937 0.049139 0.408955 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 2.667126818709251,
"density_atomic": 0.07902303128617212,
"volume": 151.85446324557566,
"volume_molar": 7.620741272492526,
"formula_full": "Al2 P2 O8",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.3308770500000007,
"spacegroup": 1
},
{
"id": "jvasp-97404",
"created_at": "2022-09-04T14:35:43.138999Z",
"updated_at": "2022-09-04T14:35:43.139035Z",
"structure_string": "Sr2 In4 Rh2\n1.0\n4.340049 0.000000 -0.000000\n-2.170024 5.480688 -0.000000\n0.000000 0.000000 8.157762\nSr In Rh\n2 4 2\ndirect\n0.061145 0.122290 0.750000 Sr\n0.938857 0.877711 0.250000 Sr\n0.347697 0.695393 0.947688 In\n0.652304 0.304607 0.052311 In\n0.652304 0.304607 0.447689 In\n0.347697 0.695393 0.552311 In\n0.781666 0.563331 0.750000 Rh\n0.218335 0.436670 0.250000 Rh\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"In",
"Rh"
],
"chemical_system": "In-Rh-Sr",
"density": 7.191088022948099,
"density_atomic": 0.041227712969140774,
"volume": 194.04423442037773,
"volume_molar": 14.607021166824397,
"formula_full": "Sr2 In4 Rh2",
"formula_reduced": "SrIn2Rh",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.1988573125,
"spacegroup": 63
},
{
"id": "jvasp-97403",
"created_at": "2022-09-04T14:35:41.245577Z",
"updated_at": "2022-09-04T14:35:41.245591Z",
"structure_string": "Li24 Sc8 N16\n1.0\n8.163114 -0.000000 -2.886097\n-4.081557 7.069464 -2.886097\n0.000000 0.000000 8.658290\nLi Sc N\n24 8 16\ndirect\n0.462047 0.236134 0.003637 Li\n0.037953 0.041590 0.774087 Li\n0.496362 0.732497 0.458409 Li\n0.996362 0.537952 0.763865 Li\n0.274087 0.232497 0.736134 Li\n0.225912 0.962047 0.958409 Li\n0.267502 0.541590 0.503637 Li\n0.541590 0.503637 0.267502 Li\n0.763864 0.996362 0.537952 Li\n0.232496 0.736134 0.274087 Li\n0.958409 0.225913 0.962047 Li\n0.537952 0.763865 0.996362 Li\n0.736134 0.274087 0.232497 Li\n0.962046 0.958409 0.225912 Li\n0.503637 0.267503 0.541590 Li\n0.767502 0.263865 0.725912 Li\n0.236134 0.003637 0.462047 Li\n0.458409 0.496362 0.732497 Li\n0.732496 0.458410 0.496362 Li\n0.774087 0.037953 0.041590 Li\n0.725912 0.767502 0.263865 Li\n0.003637 0.462047 0.236134 Li\n0.263865 0.725912 0.767502 Li\n0.041590 0.774087 0.037952 Li\n0.243741 0.243741 0.243741 Sc\n0.743740 0.500000 -0.000001 Sc\n0.500000 -0.000000 0.743741 Sc\n-0.000001 0.743740 0.499999 Sc\n0.756258 0.756259 0.756258 Sc\n0.256259 0.500000 -0.000001 Sc\n0.500000 -0.000000 0.256259 Sc\n-0.000000 0.256259 0.500000 Sc\n0.511815 0.761815 0.749999 N\n0.738184 0.250000 0.988184 N\n0.988183 0.738184 0.249999 N\n0.749999 0.511816 0.761815 N\n0.750000 0.011816 0.261816 N\n0.238184 0.250000 0.488184 N\n0.488184 0.238184 0.250000 N\n0.250000 0.488184 0.238184 N\n0.011816 0.261816 0.750000 N\n0.761815 0.750000 0.511815 N\n0.499999 0.500000 -0.000001 N\n0.500000 -0.000000 0.500000 N\n-0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.261815 0.750000 0.011815 N\n0.249999 0.988183 0.738183 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Sc",
"N"
],
"chemical_system": "Li-N-Sc",
"density": 2.4936290524858067,
"density_atomic": 0.09606534805849229,
"volume": 499.6598770534173,
"volume_molar": 6.268796066124944,
"formula_full": "Li24 Sc8 N16",
"formula_reduced": "Li3ScN2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.5834486249999995,
"spacegroup": 206
}
]
}