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=74",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=72",
"results": [
{
"id": "jvasp-22007",
"created_at": "2022-09-04T14:37:38.083322Z",
"updated_at": "2022-09-04T14:37:38.083355Z",
"structure_string": "Sr8 In4 F28\n1.0\n0.000000 5.490570 0.002264\n12.380367 0.000000 0.000000\n0.000000 -0.089167 -8.358019\nSr In F\n8 4 28\ndirect\n0.763681 0.278498 0.554656 Sr\n0.236318 0.778498 0.945344 Sr\n0.236319 0.721503 0.445344 Sr\n0.763681 0.221503 0.054656 Sr\n0.236634 0.062342 0.324982 Sr\n0.763366 0.562343 0.175019 Sr\n0.763366 0.937658 0.675019 Sr\n0.236634 0.437658 0.824982 Sr\n0.279970 0.124546 0.788230 In\n0.720029 0.624546 0.711771 In\n0.279971 0.375454 0.288230 In\n0.720029 0.875454 0.211771 In\n0.988293 0.755265 0.692757 F\n0.495827 0.103945 0.573993 F\n0.011706 0.244735 0.307243 F\n0.988294 0.744735 0.192757 F\n0.011706 0.255265 0.807243 F\n0.201721 0.543181 0.286617 F\n0.986920 0.895920 0.411032 F\n0.986920 0.604080 0.911032 F\n0.013079 0.104080 0.588968 F\n0.798279 0.043181 0.213383 F\n0.504172 0.603945 0.926008 F\n0.013079 0.395920 0.088968 F\n0.504172 0.896056 0.426008 F\n0.364097 0.927546 0.124674 F\n0.495907 0.271289 0.798853 F\n0.504092 0.771289 0.701148 F\n0.504092 0.728712 0.201148 F\n0.495907 0.228712 0.298853 F\n0.201721 0.956819 0.786617 F\n0.635903 0.427546 0.375326 F\n0.635903 0.072455 0.875326 F\n0.364096 0.572455 0.624674 F\n0.791202 0.641803 0.463354 F\n0.208798 0.141802 0.036647 F\n0.208797 0.358198 0.536647 F\n0.791202 0.858198 0.963354 F\n0.495828 0.396055 0.073993 F\n0.798279 0.456819 0.713383 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sr",
"In",
"F"
],
"chemical_system": "F-In-Sr",
"density": 4.945897717098439,
"density_atomic": 0.07040566355811134,
"volume": 568.1361126152138,
"volume_molar": 8.553489102520075,
"formula_full": "Sr8 In4 F28",
"formula_reduced": "Sr2InF7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-29418",
"created_at": "2022-09-04T14:37:52.623163Z",
"updated_at": "2022-09-04T14:37:52.623180Z",
"structure_string": "Dy4 Te10 O26\n1.0\n6.962750 0.001819 0.370863\n2.215757 8.345491 0.122720\n-0.018841 -0.018927 10.556959\nDy Te O\n4 10 26\ndirect\n0.554205 0.529265 0.179642 Dy\n0.997864 0.735051 0.237839 Dy\n0.002137 0.264949 0.762161 Dy\n0.445796 0.470735 0.820357 Dy\n0.874854 0.654534 0.892889 Te\n0.156611 0.803271 0.633009 Te\n0.125147 0.345465 0.107111 Te\n0.566998 0.091344 0.695012 Te\n0.843390 0.196729 0.366991 Te\n0.709363 0.117280 0.029320 Te\n0.726273 0.606708 0.520752 Te\n0.290638 0.882719 0.970680 Te\n0.273728 0.393292 0.479248 Te\n0.433002 0.908656 0.304988 Te\n0.344017 0.990623 0.124865 O\n0.533611 0.325581 0.002929 O\n0.538233 0.810261 0.487048 O\n0.044585 0.349061 0.562320 O\n0.933711 0.732378 0.718045 O\n0.940226 0.981963 0.314399 O\n0.955416 0.650939 0.437680 O\n0.671456 0.256768 0.229836 O\n0.941053 0.179663 0.966128 O\n0.338335 0.512079 0.614655 O\n0.238800 0.494283 0.186746 O\n0.059775 0.018037 0.685600 O\n0.328545 0.743231 0.770164 O\n0.466390 0.674419 0.997071 O\n0.687579 0.262879 0.710221 O\n0.058948 0.820337 0.033872 O\n0.667379 0.779847 0.223337 O\n0.761200 0.505717 0.813254 O\n0.312422 0.737121 0.289779 O\n0.661666 0.487920 0.385345 O\n0.461767 0.189738 0.512952 O\n0.879172 0.512194 0.108169 O\n0.120828 0.487805 0.891831 O\n0.655983 0.009377 0.875135 O\n0.066290 0.267621 0.281954 O\n0.332622 0.220152 0.776662 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Dy",
"Te",
"O"
],
"chemical_system": "Dy-O-Te",
"density": 6.339426479460715,
"density_atomic": 0.06520439437628502,
"volume": 613.4555865846381,
"volume_molar": 9.235789731052646,
"formula_full": "Dy4 Te10 O26",
"formula_reduced": "Dy2Te5O13",
"formula_anonymous": "A2B5C13",
"energy_above_hull": 2.3534338666666668,
"spacegroup": 2
},
{
"id": "jvasp-99328",
"created_at": "2022-09-04T14:36:34.748405Z",
"updated_at": "2022-09-04T14:36:34.748431Z",
"structure_string": "V16 O24\n1.0\n7.672116 -0.000000 -2.712503\n-3.836058 6.644247 -2.712503\n0.000000 0.000000 8.137508\nV O\n16 24\ndirect\n0.000000 0.000000 0.000000 V\n0.250000 0.033920 0.783920 V\n0.716080 0.750000 0.466081 V\n0.466080 0.716080 0.750001 V\n0.783920 0.250000 0.033920 V\n0.033920 0.783920 0.250000 V\n0.750000 0.966080 0.216081 V\n0.750000 0.466080 0.716081 V\n0.533920 0.283920 0.250000 V\n0.216080 0.750000 0.966081 V\n0.966081 0.216080 0.750001 V\n0.250000 0.533920 0.283920 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.283920 0.250000 0.533920 V\n-0.000000 0.500000 0.500000 V\n0.226379 0.274174 0.763469 O\n0.273621 0.037089 0.047795 O\n0.010705 0.462911 0.736532 O\n0.452206 0.489295 0.225826 O\n0.537090 0.263469 0.989295 O\n0.763469 0.226379 0.274175 O\n0.774174 0.547795 0.510706 O\n0.725826 0.236531 0.773621 O\n0.952206 0.726380 0.962912 O\n0.726380 0.962911 0.952206 O\n0.989295 0.537090 0.263470 O\n0.547795 0.510705 0.774175 O\n0.773621 0.725826 0.236532 O\n0.489295 0.225826 0.452206 O\n0.263469 0.989295 0.537090 O\n0.236531 0.773621 0.725827 O\n0.962911 0.952206 0.726380 O\n0.462911 0.736531 0.010706 O\n0.225826 0.452205 0.489295 O\n0.274174 0.763469 0.226380 O\n0.047795 0.273621 0.037090 O\n0.037089 0.047795 0.273621 O\n0.510705 0.774174 0.547795 O\n0.736532 0.010705 0.462911 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.799918771017288,
"density_atomic": 0.09642899338149663,
"volume": 414.81299967272537,
"volume_molar": 6.245155682767465,
"formula_full": "V16 O24",
"formula_reduced": "V2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 2.9124797799999995,
"spacegroup": 206
},
{
"id": "jvasp-33370",
"created_at": "2022-09-04T14:37:52.832490Z",
"updated_at": "2022-09-04T14:37:52.832525Z",
"structure_string": "Cu2 Si2 H16 O8 F12\n1.0\n6.566126 0.069512 0.000000\n-2.169442 5.883782 0.000000\n0.000000 0.000000 9.311457\nCu Si H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.500000 -0.000000 0.500000 Si\n0.245001 0.295121 0.599394 H\n0.245001 0.795121 0.900607 H\n0.755000 0.704878 0.400606 H\n0.319739 0.558546 0.654307 H\n0.680261 0.941453 0.154306 H\n0.680261 0.441453 0.345694 H\n0.319739 0.058546 0.845694 H\n0.755000 0.204878 0.099394 H\n0.964077 0.213252 0.288645 H\n0.964077 0.713252 0.211355 H\n0.035924 0.786747 0.711356 H\n0.201664 0.894149 0.213662 H\n0.798336 0.605850 0.713662 H\n0.798336 0.105850 0.786339 H\n0.201664 0.394149 0.286339 H\n0.035923 0.286747 0.788645 H\n0.192536 0.418670 0.636097 O\n0.807464 0.081329 0.136097 O\n0.192536 0.918670 0.863903 O\n0.807464 0.581329 0.363903 O\n0.919821 0.684117 0.649726 O\n0.919821 0.184117 0.850274 O\n0.080180 0.315882 0.350274 O\n0.080180 0.815882 0.149726 O\n0.686415 0.213889 0.593165 F\n0.707092 0.930111 0.424075 F\n0.292908 0.569888 0.924075 F\n0.292908 0.069888 0.575925 F\n0.707092 0.430111 0.075925 F\n0.509912 0.181114 0.358706 F\n0.490088 0.318885 0.858706 F\n0.490088 0.818885 0.641295 F\n0.509912 0.681114 0.141294 F\n0.313586 0.786110 0.406835 F\n0.686415 0.713889 0.906835 F\n0.313586 0.286110 0.093165 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Cu",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Si",
"density": 2.553601344190086,
"density_atomic": 0.11076043239267647,
"volume": 361.1397963686969,
"volume_molar": 5.437086719425074,
"formula_full": "Cu2 Si2 H16 O8 F12",
"formula_reduced": "CuSiH8(O2F3)2",
"formula_anonymous": "ABC4D6E8",
"energy_above_hull": 1.94135423725,
"spacegroup": 14
},
{
"id": "jvasp-20793",
"created_at": "2022-09-04T14:38:32.825497Z",
"updated_at": "2022-09-04T14:38:32.825532Z",
"structure_string": "Y16 O24\n1.0\n8.691290 -0.000000 -3.072835\n-4.345645 7.526878 -3.072835\n0.000000 -0.000000 9.218505\nY O\n16 24\ndirect\n0.500000 0.500000 0.500000 Y\n0.250000 0.717595 0.467595 Y\n0.032406 0.750000 0.782406 Y\n0.782405 0.032405 0.750000 Y\n0.467595 0.250000 0.717595 Y\n0.717595 0.467595 0.250000 Y\n0.750000 0.282405 0.532405 Y\n0.750001 0.782406 0.032405 Y\n0.217595 0.967595 0.250000 Y\n0.532406 0.750000 0.282405 Y\n0.282406 0.532406 0.750000 Y\n0.250000 0.217595 0.967595 Y\n0.000000 0.500000 -0.000000 Y\n0.500000 0.000000 -0.000000 Y\n0.967595 0.250000 0.217594 Y\n0.000000 0.000000 0.500000 Y\n0.957170 0.727971 0.988763 O\n0.542830 0.531594 0.770801 O\n0.239208 0.968407 0.511237 O\n0.729199 0.260793 0.772029 O\n0.031594 0.488763 0.760793 O\n0.988764 0.957170 0.727970 O\n0.227971 0.270801 0.739208 O\n0.272029 0.011237 0.042830 O\n0.229199 0.457170 0.468407 O\n0.457170 0.468407 0.229199 O\n0.760793 0.031593 0.488763 O\n0.270801 0.739208 0.227971 O\n0.042830 0.272029 0.011237 O\n0.260793 0.772029 0.729199 O\n0.488764 0.760793 0.031593 O\n0.011237 0.042830 0.272029 O\n0.468407 0.229199 0.457170 O\n0.968407 0.511237 0.239207 O\n0.772030 0.729199 0.260792 O\n0.727972 0.988764 0.957170 O\n0.770801 0.542830 0.531593 O\n0.531594 0.770801 0.542830 O\n0.739208 0.227971 0.270801 O\n0.511237 0.239208 0.968407 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Y",
"O"
],
"chemical_system": "O-Y",
"density": 4.9741909080727975,
"density_atomic": 0.06632853082588165,
"volume": 603.058736594115,
"volume_molar": 9.079261495793808,
"formula_full": "Y16 O24",
"formula_reduced": "Y2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 2.00725628,
"spacegroup": 206
},
{
"id": "jvasp-88773",
"created_at": "2022-09-04T14:35:58.203956Z",
"updated_at": "2022-09-04T14:35:58.203982Z",
"structure_string": "Ba8 Nb4 Cr4 O24\n1.0\n5.794727 -0.000000 -0.000000\n-2.897363 5.018381 -0.000000\n0.000000 0.000000 19.007414\nBa Nb Cr O\n8 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.359453 Ba\n0.666668 0.333333 0.859453 Ba\n0.666668 0.333333 0.640546 Ba\n0.000000 0.000000 0.500000 Ba\n0.666668 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.333333 0.666667 0.140546 Ba\n0.333333 0.666667 0.935378 Nb\n0.666668 0.333333 0.435378 Nb\n0.333333 0.666667 0.564622 Nb\n0.666668 0.333333 0.064622 Nb\n0.000000 0.000000 0.318257 Cr\n0.000000 0.000000 0.818257 Cr\n0.000000 0.000000 0.681742 Cr\n0.000000 0.000000 0.181742 Cr\n0.500000 0.500000 0.000000 O\n0.851546 0.148454 0.750000 O\n0.148454 0.296908 0.250000 O\n0.500000 0.000000 0.500000 O\n0.167622 0.832378 0.877622 O\n0.500000 0.500000 0.500000 O\n0.167622 0.335244 0.877622 O\n0.664757 0.832378 0.877622 O\n0.335244 0.167622 0.377622 O\n0.832379 0.664756 0.122378 O\n0.832379 0.167622 0.377622 O\n0.832379 0.664756 0.377622 O\n0.167622 0.832378 0.622378 O\n0.000000 0.500000 0.500000 O\n0.664757 0.832378 0.622378 O\n0.832379 0.167622 0.122378 O\n0.167622 0.335244 0.622378 O\n0.851547 0.703092 0.750000 O\n0.148455 0.851546 0.250000 O\n0.703092 0.851546 0.250000 O\n0.296909 0.148454 0.750000 O\n0.500000 0.000000 0.000000 O\n0.335244 0.167622 0.122378 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Nb-O",
"density": 6.195304562426734,
"density_atomic": 0.07236696289796149,
"volume": 552.738409879113,
"volume_molar": 8.321671269376482,
"formula_full": "Ba8 Nb4 Cr4 O24",
"formula_reduced": "Ba2NbCrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.615482974,
"spacegroup": 194
},
{
"id": "jvasp-21028",
"created_at": "2022-09-04T14:37:38.123639Z",
"updated_at": "2022-09-04T14:37:38.123649Z",
"structure_string": "K8 Nb4 F28\n1.0\n0.000000 5.801227 -0.014159\n12.730041 0.000000 0.000000\n0.000000 -0.022170 -8.530491\nK Nb F\n8 4 28\ndirect\n0.763650 0.781937 0.944094 K\n0.236351 0.281937 0.555906 K\n0.236351 0.218063 0.055906 K\n0.763650 0.718063 0.444094 K\n0.237180 0.939813 0.679415 K\n0.762820 0.439813 0.820585 K\n0.762820 0.060187 0.320585 K\n0.237180 0.560187 0.179415 K\n0.274656 0.872285 0.219787 Nb\n0.725344 0.372285 0.280213 Nb\n0.274656 0.627715 0.719787 Nb\n0.725344 0.127715 0.780213 Nb\n0.533622 0.258478 0.794262 F\n0.041880 0.744326 0.696539 F\n0.466378 0.741522 0.205738 F\n0.533622 0.241522 0.294262 F\n0.466378 0.758478 0.705738 F\n0.529026 0.390513 0.088759 F\n0.958912 0.393198 0.108846 F\n0.958912 0.106802 0.608846 F\n0.041088 0.606802 0.891154 F\n0.470975 0.890512 0.411241 F\n0.958121 0.244326 0.803461 F\n0.041088 0.893198 0.391155 F\n0.958121 0.255674 0.303461 F\n0.189278 0.878282 0.995898 F\n0.213235 0.025583 0.212853 F\n0.786765 0.525583 0.287147 F\n0.786765 0.974417 0.787147 F\n0.213235 0.474417 0.712853 F\n0.529026 0.109487 0.588759 F\n0.810723 0.378282 0.504102 F\n0.810723 0.121718 0.004102 F\n0.189278 0.621718 0.495898 F\n0.570652 0.923976 0.127725 F\n0.429348 0.423976 0.372275 F\n0.429348 0.076024 0.872275 F\n0.570653 0.576024 0.627725 F\n0.041880 0.755674 0.196539 F\n0.470975 0.609487 0.911241 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Nb",
"F"
],
"chemical_system": "F-K-Nb",
"density": 3.206175976326497,
"density_atomic": 0.06349412540902168,
"volume": 629.9795412933828,
"volume_molar": 9.48456368397246,
"formula_full": "K8 Nb4 F28",
"formula_reduced": "K2NbF7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-23617",
"created_at": "2022-09-04T14:37:38.254611Z",
"updated_at": "2022-09-04T14:37:38.254618Z",
"structure_string": "Sm12 In4 S24\n1.0\n3.921792 0.000000 0.000000\n0.000000 13.687001 -0.000000\n0.000000 -0.000000 16.693379\nSm In S\n12 4 24\ndirect\n0.500000 0.688662 0.353982 Sm\n0.500000 0.311338 0.646018 Sm\n0.000000 0.188662 0.146018 Sm\n0.000000 0.811338 0.853982 Sm\n0.000000 0.748616 0.106131 Sm\n0.000000 0.251384 0.893869 Sm\n0.500000 0.248616 0.393869 Sm\n0.500000 0.751384 0.606131 Sm\n0.000000 0.959618 0.276786 Sm\n0.000000 0.040382 0.723214 Sm\n0.500000 0.459618 0.223214 Sm\n0.500000 0.540382 0.776786 Sm\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.318272 0.286014 S\n0.000000 0.681728 0.713986 S\n0.500000 0.595351 0.085491 S\n0.500000 0.404649 0.914509 S\n0.000000 0.095351 0.414509 S\n0.000000 0.904649 0.585491 S\n0.500000 0.888375 0.752887 S\n0.500000 0.111624 0.247113 S\n0.000000 0.388376 0.747113 S\n0.000000 0.611624 0.252887 S\n0.000000 0.612283 0.884508 S\n0.500000 0.521836 0.604112 S\n0.500000 0.112283 0.615492 S\n0.500000 0.887717 0.384508 S\n0.500000 0.808676 0.979997 S\n0.500000 0.191324 0.020003 S\n0.000000 0.308676 0.520003 S\n0.000000 0.691324 0.479997 S\n0.500000 0.181728 0.786014 S\n0.500000 0.478164 0.395888 S\n0.000000 0.021836 0.895888 S\n0.000000 0.978164 0.104112 S\n0.000000 0.387717 0.115492 S\n0.500000 0.818272 0.213986 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sm",
"In",
"S"
],
"chemical_system": "In-S-Sm",
"density": 5.620903938730974,
"density_atomic": 0.04463986602606679,
"volume": 896.0600369329646,
"volume_molar": 13.490499179552778,
"formula_full": "Sm12 In4 S24",
"formula_reduced": "Sm3InS6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.6665046594999997,
"spacegroup": 58
},
{
"id": "jvasp-89762",
"created_at": "2022-09-04T14:36:15.044894Z",
"updated_at": "2022-09-04T14:36:15.044928Z",
"structure_string": "Li2 Mg8 H26 Os4\n1.0\n4.719351 0.000000 -0.000000\n-2.359676 4.087066 -0.000000\n0.000000 -0.000000 18.376377\nLi Mg H Os\n2 8 26 4\ndirect\n0.333322 0.666644 0.250000 Li\n0.666678 0.333356 0.750000 Li\n-0.000001 -0.000001 0.350255 Mg\n0.000001 0.000001 0.649745 Mg\n0.000001 0.000001 0.850255 Mg\n-0.000001 -0.000001 0.149745 Mg\n0.333335 0.666670 0.947444 Mg\n0.666665 0.333331 0.052556 Mg\n0.666665 0.333331 0.447444 Mg\n0.333335 0.666670 0.552556 Mg\n0.500006 0.000012 0.161625 H\n-0.000024 0.499986 0.161624 H\n0.500010 0.499986 0.338376 H\n0.500006 0.000012 0.338375 H\n-0.000024 0.499986 0.338376 H\n0.499990 0.500015 0.661624 H\n0.333332 0.666666 0.394997 H\n0.000024 0.500015 0.661624 H\n0.000005 0.000010 0.250000 H\n-0.000005 -0.000010 0.750000 H\n0.500010 0.499986 0.161624 H\n0.666667 0.333335 0.605003 H\n0.499994 -0.000012 0.661625 H\n0.000024 0.500015 0.838376 H\n0.163733 0.836265 0.051208 H\n0.499990 0.500015 0.838376 H\n0.672531 0.836265 0.051208 H\n0.163734 0.327468 0.051208 H\n0.666667 0.333335 0.894997 H\n0.327468 0.163736 0.948792 H\n0.836266 0.672533 0.948793 H\n0.836266 0.163736 0.948792 H\n0.327468 0.163736 0.551208 H\n0.836266 0.672533 0.551208 H\n0.836266 0.163736 0.551208 H\n0.672531 0.836265 0.448792 H\n0.163734 0.327468 0.448793 Os\n0.163733 0.836265 0.448792 Os\n0.499994 -0.000012 0.838375 Os\n0.333332 0.666666 0.105003 Os\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mg",
"H",
"Os"
],
"chemical_system": "H-Li-Mg-Os",
"density": 4.663522170569349,
"density_atomic": 0.11285119682644626,
"volume": 354.44905437304277,
"volume_molar": 5.336355244208393,
"formula_full": "Li2 Mg8 H26 Os4",
"formula_reduced": "LiMg4H13Os2",
"formula_anonymous": "AB2C4D13",
"energy_above_hull": 2.6791873100000005,
"spacegroup": 1
},
{
"id": "jvasp-87310",
"created_at": "2022-09-04T14:35:59.230077Z",
"updated_at": "2022-09-04T14:35:59.230097Z",
"structure_string": "Ca4 B10 H4 Cl2 O20\n1.0\n11.470728 0.000000 -0.000103\n0.003282 5.680419 3.166268\n0.003282 -5.680419 3.166268\nCa B H Cl O\n4 10 4 2 20\ndirect\n0.502188 0.756530 0.253390 Ca\n0.002187 0.253390 0.756530 Ca\n0.777006 0.370836 0.321318 Ca\n0.277006 0.321317 0.370836 Ca\n0.061599 0.803268 0.291809 B\n0.561599 0.291809 0.803268 B\n0.336950 0.251090 0.779289 B\n0.836950 0.779290 0.251090 B\n0.225500 0.639353 0.013688 B\n0.725500 0.013688 0.639353 B\n0.271901 0.922328 0.854014 B\n0.771901 0.854014 0.922329 B\n0.264457 0.852308 0.450232 B\n0.764457 0.450233 0.852309 B\n0.512538 0.715088 0.783604 H\n0.012538 0.783603 0.715087 H\n0.543083 -0.009537 -0.046901 H\n0.043083 -0.046902 -0.009537 H\n0.026911 0.393296 0.411543 Cl\n0.526911 0.411543 0.393296 Cl\n0.502587 0.856262 0.949722 O\n0.095912 0.627945 0.061091 O\n0.595912 0.061091 0.627946 O\n0.240856 0.876056 0.028311 O\n0.740856 0.028311 0.876057 O\n0.254829 0.427885 0.784190 O\n0.754829 0.784190 0.427885 O\n0.450298 0.368431 0.872204 O\n0.950298 0.872204 0.368431 O\n0.292833 0.161915 0.935813 O\n0.293239 0.654538 0.212072 O\n0.793238 0.212072 0.654538 O\n0.143723 0.941850 0.466893 O\n0.643723 0.466893 0.941850 O\n0.347709 0.051643 0.524487 O\n0.847709 0.524487 0.051644 O\n0.274592 0.752322 0.611203 O\n0.774592 0.611203 0.752322 O\n0.792833 0.935813 0.161915 O\n0.002587 0.949722 0.856262 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-O",
"density": 2.669570164343686,
"density_atomic": 0.0969417748779597,
"volume": 412.6188121721118,
"volume_molar": 6.212121417811147,
"formula_full": "Ca4 B10 H4 Cl2 O20",
"formula_reduced": "Ca2B5H2ClO10",
"formula_anonymous": "AB2C2D5E10",
"energy_above_hull": 3.088476641208334,
"spacegroup": 9
},
{
"id": "jvasp-20325",
"created_at": "2022-09-04T14:38:33.306323Z",
"updated_at": "2022-09-04T14:38:33.306364Z",
"structure_string": "Er16 O24\n1.0\n8.580980 0.000000 -3.033835\n-4.290491 7.431347 -3.033835\n-0.000000 -0.000000 9.101505\nEr O\n16 24\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.032703 0.782703 Er\n0.717297 0.750000 0.467298 Er\n0.467297 0.717297 0.750000 Er\n0.782703 0.250000 0.032704 Er\n0.032703 0.782703 0.250000 Er\n0.750000 0.967297 0.217298 Er\n0.750000 0.467297 0.717297 Er\n0.532703 0.282703 0.250000 Er\n0.217297 0.750000 0.967297 Er\n0.967297 0.217297 0.750000 Er\n0.250000 0.532703 0.282703 Er\n0.500000 0.500000 0.000001 Er\n0.500000 -0.000000 0.500000 Er\n0.282703 0.250000 0.532703 Er\n0.000000 0.500000 0.500000 Er\n0.956553 0.728908 0.968296 O\n0.543447 0.511742 0.772356 O\n0.260613 0.988258 0.531705 O\n0.727645 0.239388 0.771092 O\n0.011742 0.468296 0.739388 O\n0.968296 0.956553 0.728909 O\n0.228908 0.272355 0.760612 O\n0.271092 0.031704 0.043447 O\n0.227645 0.456553 0.488258 O\n0.456553 0.488258 0.227645 O\n0.739388 0.011742 0.468296 O\n0.272356 0.760613 0.228909 O\n0.043447 0.271092 0.031704 O\n0.239388 0.771092 0.727645 O\n0.468296 0.739388 0.011743 O\n0.031704 0.043447 0.271092 O\n0.488258 0.227645 0.456553 O\n0.988258 0.531704 0.260613 O\n0.771092 0.727645 0.239388 O\n0.728908 0.968296 0.956553 O\n0.772355 0.543447 0.511743 O\n0.511742 0.772356 0.543448 O\n0.760612 0.228908 0.272356 O\n0.531704 0.260612 0.988258 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Er",
"O"
],
"chemical_system": "Er-O",
"density": 8.755304897379045,
"density_atomic": 0.06891953661956648,
"volume": 580.386955019716,
"volume_molar": 8.737929845991294,
"formula_full": "Er16 O24",
"formula_reduced": "Er2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.3434860999999998,
"spacegroup": 206
},
{
"id": "jvasp-22972",
"created_at": "2022-09-04T14:37:31.963434Z",
"updated_at": "2022-09-04T14:37:31.963444Z",
"structure_string": "Na2 Mg8 As6 O24\n1.0\n6.525720 0.000000 -2.179196\n-0.727720 6.485017 -2.179196\n-0.018978 -0.021227 10.803575\nNa Mg As O\n2 8 6 24\ndirect\n0.250000 0.750000 0.499999 Na\n0.500000 0.500000 -0.000000 Na\n0.875000 0.881581 0.249999 Mg\n0.375000 0.368419 0.250000 Mg\n0.118419 0.625000 0.749999 Mg\n0.520699 0.020699 0.041398 Mg\n0.979301 0.479301 0.958601 Mg\n0.229301 0.229301 0.458601 Mg\n0.770699 0.770699 0.541398 Mg\n0.631581 0.125000 0.749999 Mg\n0.000000 0.000000 0.000000 As\n0.375000 0.781397 0.250000 As\n0.531397 0.625000 0.749999 As\n0.218603 0.125000 0.749999 As\n0.875000 0.468603 0.249999 As\n0.750000 0.250000 0.499999 As\n0.318058 0.105541 0.618134 O\n0.300076 0.512594 0.618134 O\n0.262594 0.550076 0.118134 O\n0.894459 0.699924 0.381865 O\n0.736474 0.085556 0.588637 O\n0.449924 0.144459 0.881865 O\n0.852164 0.503081 0.588637 O\n0.253081 0.102164 0.088638 O\n0.914444 0.147836 0.411362 O\n0.496919 0.263526 0.411362 O\n0.013526 0.746919 0.911362 O\n0.897836 0.164444 0.911361 O\n0.835556 0.986474 0.088637 O\n0.431941 0.737406 0.881865 O\n0.071793 0.892512 0.697300 O\n0.554788 0.875508 0.197300 O\n0.107488 0.374492 0.302699 O\n0.195212 0.928208 0.302699 O\n0.678207 0.445212 0.802698 O\n0.124492 0.357488 0.802699 O\n0.642511 0.321793 0.197300 O\n0.855541 0.568059 0.118134 O\n0.625508 0.804788 0.697300 O\n0.487406 0.681942 0.381865 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Mg",
"As",
"O"
],
"chemical_system": "As-Mg-Na-O",
"density": 3.9056543130423242,
"density_atomic": 0.08760457855272576,
"volume": 456.597139793619,
"volume_molar": 6.874230616126428,
"formula_full": "Na2 Mg8 As6 O24",
"formula_reduced": "NaMg4(AsO4)3",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 1.8995811225,
"spacegroup": 122
}
]
}