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=43",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=41",
"results": [
{
"id": "jvasp-61405",
"created_at": "2022-09-04T14:36:13.218424Z",
"updated_at": "2022-09-04T14:36:13.218449Z",
"structure_string": "Ca4 Al8 Cl32\n1.0\n-5.667272 5.667272 9.674580\n5.667272 -5.667272 9.674580\n5.667272 5.667272 -9.674580\nCa Al Cl\n4 8 32\ndirect\n0.375000 0.625000 0.250000 Ca\n0.875000 0.125000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.625000 0.375000 0.750000 Ca\n0.250000 0.774509 0.024509 Al\n0.750000 0.725491 0.475491 Al\n0.225491 0.250000 0.975491 Al\n0.774509 0.750000 0.024509 Al\n0.750000 0.225491 0.975491 Al\n0.250000 0.274509 0.524509 Al\n0.274509 0.750000 0.524509 Al\n0.725491 0.250000 0.475491 Al\n0.131515 0.099031 0.714416 Cl\n0.368485 0.582902 0.467516 Cl\n0.400969 0.368485 0.785583 Cl\n0.582901 0.115386 0.714416 Cl\n0.384614 0.917098 0.785583 Cl\n0.099031 0.384614 0.467516 Cl\n0.615385 0.082902 0.214416 Cl\n0.884614 0.599031 0.967516 Cl\n0.631515 0.417098 0.532484 Cl\n0.599031 0.631515 0.214416 Cl\n0.417098 0.884614 0.285584 Cl\n0.115386 0.400969 0.032484 Cl\n0.868485 0.900969 0.285584 Cl\n0.917098 0.131515 0.032484 Cl\n0.309301 0.751620 0.882495 Cl\n0.748380 0.190699 0.617505 Cl\n0.751620 0.869125 0.942318 Cl\n0.926806 0.309301 0.557681 Cl\n0.190699 0.573194 0.942318 Cl\n0.630875 0.748380 0.557681 Cl\n0.900969 0.615386 0.532484 Cl\n0.573194 0.630875 0.882495 Cl\n0.690699 0.248380 0.117505 Cl\n0.130875 0.073194 0.382495 Cl\n0.248380 0.130875 0.057681 Cl\n0.073194 0.690699 0.442319 Cl\n0.809301 0.426806 0.057681 Cl\n0.369125 0.251620 0.442319 Cl\n0.251620 0.809301 0.382495 Cl\n0.426806 0.369125 0.117505 Cl\n0.869125 0.926806 0.617505 Cl\n0.082902 0.868485 0.967516 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Cl"
],
"chemical_system": "Al-Ca-Cl",
"density": 2.018253389514176,
"density_atomic": 0.03540074900449885,
"volume": 1242.9115551879518,
"volume_molar": 17.011337130846258,
"formula_full": "Ca4 Al8 Cl32",
"formula_reduced": "Ca(AlCl4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.2423507781818182,
"spacegroup": 142
},
{
"id": "jvasp-32584",
"created_at": "2022-09-04T14:38:03.809070Z",
"updated_at": "2022-09-04T14:38:03.809090Z",
"structure_string": "B2 H22 C8 N2 Cl2 F8\n1.0\n5.742150 0.000000 -1.340666\n0.000000 7.579643 0.000000\n-0.042318 0.000000 9.166943\nB H C N Cl F\n2 22 8 2 2 8\ndirect\n0.058891 0.750000 0.757262 B\n0.941108 0.250000 0.242737 B\n0.248125 0.369414 0.583677 H\n0.243185 0.584929 0.257037 H\n0.756815 0.084929 0.742963 H\n0.484763 0.470839 0.212896 H\n0.515237 0.970839 0.787103 H\n0.626448 0.750000 0.022441 H\n0.183329 0.131034 0.827807 H\n0.288412 0.904549 0.069723 H\n0.243185 0.915071 0.257037 H\n0.484763 0.029161 0.212896 H\n0.756815 0.415071 0.742963 H\n0.711588 0.404549 0.930276 H\n0.816671 0.631034 0.172192 H\n0.515237 0.529161 0.787103 H\n0.248125 0.130586 0.583677 H\n0.816671 0.868966 0.172192 H\n0.751875 0.869414 0.416322 H\n0.373551 0.250000 0.977558 H\n0.288412 0.595451 0.069723 H\n0.183329 0.368966 0.827807 H\n0.751875 0.630585 0.416322 H\n0.711588 0.095451 0.930276 H\n0.373287 0.912274 0.189264 C\n0.355330 0.250000 0.606697 C\n0.626713 0.412275 0.810736 C\n0.710479 0.750000 0.142001 C\n0.373287 0.587725 0.189264 C\n0.626713 0.087725 0.810736 C\n0.644670 0.750000 0.393302 C\n0.289520 0.250000 0.857998 C\n0.521946 0.750000 0.228806 N\n0.478053 0.250000 0.771193 N\n0.444424 0.750000 0.510626 Cl\n0.555576 0.250000 0.489373 Cl\n0.704002 0.250000 0.159780 F\n0.913325 0.750000 0.859674 F\n0.086675 0.250000 0.140325 F\n0.295998 0.750000 0.840219 F\n0.019601 0.597170 0.666056 F\n0.019601 0.902829 0.666056 F\n0.980399 0.402829 0.333943 F\n0.980399 0.097171 0.333943 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"N",
"Cl",
"F"
],
"chemical_system": "B-C-Cl-F-H-N",
"density": 1.6282153783791673,
"density_atomic": 0.11040105043906318,
"volume": 398.54693252476056,
"volume_molar": 5.454785743478024,
"formula_full": "B2 H22 C8 N2 Cl2 F8",
"formula_reduced": "BH11C4NClF4",
"formula_anonymous": "ABCD4E4F11",
"energy_above_hull": 3.5175809559469693,
"spacegroup": 11
},
{
"id": "jvasp-97386",
"created_at": "2022-09-04T14:37:51.793472Z",
"updated_at": "2022-09-04T14:37:51.793495Z",
"structure_string": "Y4 B28 Mo12\n1.0\n3.102607 0.000000 0.000000\n0.000000 11.030774 0.000019\n0.000000 0.000022 12.932641\nY B Mo\n4 28 12\ndirect\n0.750001 0.949845 0.308238 Y\n0.250000 0.050155 0.691762 Y\n0.750001 0.449845 0.191762 Y\n0.250000 0.550154 0.808238 Y\n0.250000 0.314554 0.067053 B\n0.750001 0.185446 0.567053 B\n0.250000 0.814554 0.432947 B\n0.750001 0.568032 0.384178 B\n0.250000 0.431967 0.615822 B\n0.750001 0.068033 0.115822 B\n0.250000 0.931967 0.884178 B\n0.750001 0.537435 0.981735 B\n0.750001 0.037435 0.518265 B\n0.750001 0.685445 0.932947 B\n0.250000 0.962564 0.481735 B\n0.750001 0.750688 0.173455 B\n0.250000 0.249311 0.826545 B\n0.750001 0.250688 0.326544 B\n0.250000 0.749311 0.673456 B\n0.750001 0.731001 0.418272 B\n0.250000 0.268998 0.581728 B\n0.250000 0.462564 0.018265 B\n0.250000 0.834945 0.167244 B\n0.250000 0.334945 0.332756 B\n0.750001 0.231002 0.081728 B\n0.750001 0.165054 0.832756 B\n0.750001 0.510038 0.637711 B\n0.250000 0.489961 0.362289 B\n0.250000 0.768998 0.918272 B\n0.250000 0.989961 0.137710 B\n0.750001 0.665055 0.667244 B\n0.750001 0.010039 0.862290 B\n0.250000 0.617636 0.526826 Mo\n0.750001 0.382363 0.473174 Mo\n0.250000 0.117637 0.973174 Mo\n0.250000 0.660244 0.064607 Mo\n0.750001 0.339756 0.935393 Mo\n0.250000 0.160244 0.435393 Mo\n0.750001 0.839756 0.564607 Mo\n0.250000 0.685128 0.297651 Mo\n0.750001 0.314871 0.702349 Mo\n0.250000 0.185128 0.202349 Mo\n0.750001 0.814871 0.797651 Mo\n0.750001 0.882363 0.026826 Mo\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"B",
"Mo"
],
"chemical_system": "B-Mo-Y",
"density": 6.789134992791926,
"density_atomic": 0.09941060105456885,
"volume": 442.6087311940439,
"volume_molar": 6.057845638308034,
"formula_full": "Y4 B28 Mo12",
"formula_reduced": "YB7Mo3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 5.694214657575758,
"spacegroup": 62
},
{
"id": "jvasp-87198",
"created_at": "2022-09-04T14:36:03.794445Z",
"updated_at": "2022-09-04T14:36:03.794463Z",
"structure_string": "Ba4 V8 Cd4 O28\n1.0\n5.755142 -0.000000 0.000000\n0.000000 7.458863 0.000000\n0.000000 0.000000 15.515453\nBa V Cd O\n4 8 4 28\ndirect\n0.250000 0.142707 0.287874 Ba\n0.250000 0.357292 0.787874 Ba\n0.750000 0.857292 0.712126 Ba\n0.750000 0.642707 0.212126 Ba\n0.750000 0.304478 0.440222 V\n0.250000 0.804477 0.059778 V\n0.750000 0.195522 0.940222 V\n0.250000 0.695522 0.559778 V\n0.750000 0.164465 0.141744 V\n0.250000 0.835534 0.858256 V\n0.250000 0.664465 0.358256 V\n0.750000 0.335534 0.641744 V\n0.250000 0.119586 0.551129 Cd\n0.750000 0.880414 0.448871 Cd\n0.750000 0.619586 0.948871 Cd\n0.250000 0.380414 0.051129 Cd\n0.488998 0.698350 0.848666 O\n0.250000 0.979489 0.775015 O\n0.750000 0.020511 0.224984 O\n0.750000 0.479489 0.724984 O\n0.250000 0.520511 0.275015 O\n0.988998 0.301649 0.151334 O\n0.250000 0.920964 0.151439 O\n0.011002 0.698350 0.848666 O\n0.750000 0.079036 0.848560 O\n0.750000 0.420964 0.348561 O\n0.250000 0.579035 0.651439 O\n0.990424 0.337087 0.942200 O\n0.490425 0.662913 0.057800 O\n0.009575 0.837087 0.557800 O\n0.509575 0.162913 0.442200 O\n0.009575 0.662913 0.057800 O\n0.511002 0.198351 0.651334 O\n0.509575 0.337087 0.942200 O\n0.490425 0.837087 0.557800 O\n0.250000 0.942837 0.964044 O\n0.750000 0.057162 0.035956 O\n0.750000 0.442838 0.535956 O\n0.250000 0.557162 0.464044 O\n0.488998 0.801649 0.348666 O\n0.988998 0.198351 0.651334 O\n0.511002 0.301649 0.151334 O\n0.990424 0.162913 0.442200 O\n0.011002 0.801649 0.348666 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"V",
"Cd",
"O"
],
"chemical_system": "Ba-Cd-O-V",
"density": 4.623545327979813,
"density_atomic": 0.06606319025422,
"volume": 666.028991798339,
"volume_molar": 9.115728042842006,
"formula_full": "Ba4 V8 Cd4 O28",
"formula_reduced": "BaV2CdO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.348647147272727,
"spacegroup": 62
},
{
"id": "jvasp-21025",
"created_at": "2022-09-04T14:38:17.984316Z",
"updated_at": "2022-09-04T14:38:17.984333Z",
"structure_string": "Na10 Al6 F28\n1.0\n7.024663 -0.000000 0.000000\n-0.000000 7.024663 0.000000\n-0.000000 -0.000000 10.460269\nNa Al F\n10 6 28\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.279645 0.779645 0.250000 Na\n0.220355 0.279645 0.250000 Na\n0.779645 0.720355 0.250000 Na\n0.720355 0.220355 0.250000 Na\n0.279645 0.779645 0.750000 Na\n0.220355 0.279645 0.750000 Na\n0.779645 0.720355 0.750000 Na\n0.720355 0.220355 0.750000 Na\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.459186 0.180880 0.121080 F\n0.926817 0.752104 0.000000 F\n0.426817 0.747895 0.500000 F\n0.573183 0.252105 0.500000 F\n0.247895 0.926817 0.000000 F\n0.752104 0.073183 0.000000 F\n0.073183 0.247895 0.000000 F\n0.500000 0.500000 0.673436 F\n0.000000 0.000000 0.826564 F\n0.500000 0.500000 0.326564 F\n0.000000 0.000000 0.173436 F\n0.180880 0.540814 0.121080 F\n0.540814 0.819119 0.121080 F\n0.459186 0.180880 0.878920 F\n0.319119 0.040814 0.378920 F\n0.819119 0.459186 0.121080 F\n0.040814 0.680880 0.378920 F\n0.959186 0.319119 0.378920 F\n0.819119 0.459186 0.878920 F\n0.540814 0.819119 0.878920 F\n0.747895 0.573183 0.500000 F\n0.319119 0.040814 0.621080 F\n0.680880 0.959186 0.621080 F\n0.180880 0.540814 0.878920 F\n0.959186 0.319119 0.621080 F\n0.040814 0.680880 0.621080 F\n0.680880 0.959186 0.378920 F\n0.252105 0.426817 0.500000 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Al",
"F"
],
"chemical_system": "Al-F-Na",
"density": 2.971707405700281,
"density_atomic": 0.0852430214082675,
"volume": 516.1712862014127,
"volume_molar": 7.0646730494889844,
"formula_full": "Na10 Al6 F28",
"formula_reduced": "Na5Al3F14",
"formula_anonymous": "A3B5C14",
"energy_above_hull": 0.3173127272727273,
"spacegroup": 128
},
{
"id": "jvasp-91442",
"created_at": "2022-09-04T14:35:52.862410Z",
"updated_at": "2022-09-04T14:35:52.862439Z",
"structure_string": "Rb4 H16 S4 N4 O16\n1.0\n6.080665 -0.000000 0.000000\n0.000000 7.612053 0.000000\n0.000000 0.000000 10.603413\nRb H S N O\n4 16 4 4 16\ndirect\n0.750001 0.822823 0.601463 Rb\n0.250000 0.677177 0.101463 Rb\n0.750001 0.322823 0.898537 Rb\n0.250000 0.177177 0.398537 Rb\n0.250000 0.587718 0.654251 H\n0.750001 0.514756 0.201867 H\n0.113377 0.392724 0.676197 H\n0.613377 0.107276 0.176197 H\n0.250000 0.485244 0.798132 H\n0.750001 0.912282 0.154251 H\n0.113377 0.892724 0.823803 H\n0.750001 0.412282 0.345749 H\n0.613377 0.607276 0.323803 H\n0.886624 0.607276 0.323803 H\n0.886624 0.107276 0.176197 H\n0.250000 0.087718 0.845749 H\n0.250000 0.985244 0.701867 H\n0.386623 0.892724 0.823803 H\n0.750001 0.014756 0.298132 H\n0.386623 0.392724 0.676197 H\n0.750001 0.766709 0.927245 S\n0.250000 0.733291 0.427245 S\n0.750001 0.266709 0.572754 S\n0.250000 0.233291 0.072754 S\n0.250000 0.967261 0.798162 N\n0.750001 0.532738 0.298162 N\n0.750001 0.032739 0.201837 N\n0.250000 0.467261 0.701837 N\n0.450333 0.308530 0.133847 O\n0.750001 0.959443 0.913527 O\n0.250000 0.284045 0.936133 O\n0.049667 0.308530 0.133847 O\n0.750001 0.459443 0.586473 O\n0.750001 0.715954 0.063866 O\n0.549667 0.191470 0.633847 O\n0.450333 0.808529 0.366153 O\n0.250000 0.784045 0.563866 O\n0.549667 0.691470 0.866153 O\n0.950334 0.191470 0.633847 O\n0.250000 0.540557 0.413527 O\n0.950334 0.691470 0.866153 O\n0.750001 0.215955 0.436134 O\n0.250000 0.040557 0.086473 O\n0.049667 0.808529 0.366153 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Rb",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Rb-S",
"density": 2.7008676732482764,
"density_atomic": 0.08965078940101781,
"volume": 490.79322439854013,
"volume_molar": 6.71733154859608,
"formula_full": "Rb4 H16 S4 N4 O16",
"formula_reduced": "RbH4SNO4",
"formula_anonymous": "ABCD4E4",
"energy_above_hull": 2.7559061136363634,
"spacegroup": 62
},
{
"id": "jvasp-98546",
"created_at": "2022-09-04T14:36:05.760563Z",
"updated_at": "2022-09-04T14:36:05.760596Z",
"structure_string": "Na4 Al4 As8 O28\n1.0\n6.643362 0.000000 -2.069801\n0.000000 8.183179 0.000000\n0.040960 0.000000 9.629656\nNa Al As O\n4 4 8 28\ndirect\n0.194393 0.859643 0.527120 Na\n0.194393 0.640357 0.027120 Na\n0.805607 0.140357 0.472881 Na\n0.805607 0.359643 0.972881 Na\n0.721599 0.727156 0.505766 Al\n0.278401 0.272845 0.494235 Al\n0.278401 0.227155 0.994235 Al\n0.721599 0.772845 0.005765 Al\n0.487074 0.911341 0.208446 As\n0.054443 0.464812 0.703404 As\n0.512926 0.088659 0.791554 As\n0.512926 0.411341 0.291554 As\n0.054443 0.035188 0.203404 As\n0.945556 0.535188 0.296596 As\n0.945556 0.964812 0.796596 As\n0.487074 0.588659 0.708447 As\n0.930623 0.816141 0.916987 O\n0.094528 0.394919 0.876908 O\n0.230954 0.870416 0.215551 O\n0.828839 0.560613 0.647561 O\n0.372569 0.089321 0.614599 O\n0.171161 0.060613 0.852440 O\n0.828839 0.939388 0.147561 O\n0.905471 0.894919 0.623093 O\n0.465537 0.401181 0.633570 O\n0.627430 0.589321 0.885402 O\n0.171161 0.439387 0.352439 O\n0.534463 0.901181 0.866430 O\n0.069376 0.183859 0.083013 O\n0.520317 0.748132 0.602610 O\n0.769046 0.370415 0.284449 O\n0.520317 0.751868 0.102610 O\n0.905471 0.605081 0.123092 O\n0.627430 0.910679 0.385402 O\n0.930623 0.683859 0.416987 O\n0.769046 0.129585 0.784449 O\n0.479683 0.251868 0.397390 O\n0.479683 0.248132 0.897391 O\n0.372569 0.410679 0.114598 O\n0.230954 0.629585 0.715552 O\n0.094528 0.105081 0.376908 O\n0.465537 0.098819 0.133570 O\n0.069376 0.316141 0.583013 O\n0.534463 0.598819 0.366430 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Al",
"As",
"O"
],
"chemical_system": "Al-As-Na-O",
"density": 3.950969321388443,
"density_atomic": 0.08393764439033359,
"volume": 524.1986515059639,
"volume_molar": 7.174541058116138,
"formula_full": "Na4 Al4 As8 O28",
"formula_reduced": "NaAlAs2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.3016027090909086,
"spacegroup": 14
},
{
"id": "jvasp-60029",
"created_at": "2022-09-04T14:37:33.729842Z",
"updated_at": "2022-09-04T14:37:33.729861Z",
"structure_string": "Ca2 V6 P8 O28\n1.0\n0.000000 7.478854 -0.007388\n7.737086 0.000000 0.000000\n0.000000 -3.517404 -8.837671\nCa V P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.811576 0.127791 0.473812 V\n0.188424 0.627791 0.026188 V\n0.188424 0.872210 0.526188 V\n0.811576 0.372209 0.973812 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.125444 0.294816 0.810652 P\n0.874556 0.705185 0.189348 P\n0.125444 0.205184 0.310653 P\n0.874556 0.794816 0.689348 P\n0.596448 0.066583 0.705962 P\n0.596447 0.433418 0.205962 P\n0.403553 0.933418 0.294038 P\n0.403553 0.566583 0.794038 P\n0.326212 0.380108 0.822117 O\n0.603762 0.525640 0.796783 O\n0.396238 0.025640 0.703217 O\n0.396238 0.474361 0.203217 O\n0.603762 0.974361 0.296783 O\n0.010580 0.283509 0.640493 O\n0.010579 0.216491 0.140493 O\n0.989421 0.716491 0.359508 O\n0.034604 0.420790 0.889527 O\n0.965396 0.920790 0.610474 O\n0.673788 0.880108 0.677883 O\n0.989421 0.783509 0.859508 O\n0.673788 0.619893 0.177883 O\n0.273822 0.881145 0.129319 O\n0.385179 0.692826 0.910722 O\n0.614821 0.192825 0.589278 O\n0.614821 0.307175 0.089278 O\n0.385179 0.807175 0.410722 O\n0.726178 0.118856 0.870681 O\n0.273822 0.618856 0.629319 O\n0.965396 0.579210 0.110474 O\n0.726178 0.381145 0.370681 O\n0.178775 0.124050 0.896004 O\n0.821225 0.624051 0.603996 O\n0.821225 0.875950 0.103996 O\n0.178775 0.375950 0.396004 O\n0.326212 0.119892 0.322117 O\n0.034604 0.079210 0.389527 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"V",
"P",
"O"
],
"chemical_system": "Ca-O-P-V",
"density": 3.5106378866977352,
"density_atomic": 0.08600657448927816,
"volume": 511.58879726671563,
"volume_molar": 7.001953973589238,
"formula_full": "Ca2 V6 P8 O28",
"formula_reduced": "CaV3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy_above_hull": 3.2588651827272725,
"spacegroup": 14
},
{
"id": "jvasp-24340",
"created_at": "2022-09-04T14:38:20.511356Z",
"updated_at": "2022-09-04T14:38:20.511384Z",
"structure_string": "Li4 U6 P4 O30\n1.0\n6.909783 -0.000000 -1.887565\n-0.515631 6.890516 -1.887565\n0.002613 0.002816 13.600626\nLi U P O\n4 6 4 30\ndirect\n0.691636 0.441637 0.883275 Li\n0.941636 0.191637 0.383275 Li\n0.308363 0.558364 0.116726 Li\n0.058363 0.808364 0.616727 Li\n0.459034 0.209034 0.418068 U\n0.540966 0.790967 0.581933 U\n0.290966 0.040966 0.081933 U\n0.875000 0.625000 0.250001 U\n0.709034 0.959035 0.918068 U\n0.125000 0.375001 0.750000 U\n0.837082 0.087082 0.174164 P\n0.587082 0.337082 0.674164 P\n0.162917 0.912918 0.825837 P\n0.412918 0.662918 0.325837 P\n0.196613 0.446614 0.893227 O\n0.126066 0.703740 0.752135 O\n0.287604 0.293039 0.075209 O\n0.946613 0.696614 0.393227 O\n0.370051 0.951801 0.903602 O\n0.053386 0.303387 0.606774 O\n0.548394 0.626067 0.252134 O\n0.548199 0.466452 0.596400 O\n0.966451 0.048200 0.096400 O\n0.126066 0.048394 0.752134 O\n0.548199 0.129949 0.596400 O\n0.803386 0.553387 0.106774 O\n0.287604 0.782171 0.075209 O\n0.282170 0.787605 0.575210 O\n0.712395 0.217830 0.924792 O\n0.629948 0.048200 0.096400 O\n0.712396 0.706962 0.924792 O\n0.717829 0.212396 0.424792 O\n0.451800 0.533549 0.403601 O\n0.451800 0.870052 0.403601 O\n0.203739 0.626067 0.252134 O\n0.873933 0.296261 0.247867 O\n0.796260 0.373934 0.747867 O\n0.206961 0.212396 0.424791 O\n0.033549 0.951801 0.903601 O\n0.451606 0.373934 0.747867 O\n0.375000 0.125000 0.250000 O\n0.793038 0.787605 0.575210 O\n0.873933 0.951607 0.247867 O\n0.625000 0.875001 0.750001 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"U",
"P",
"O"
],
"chemical_system": "Li-O-P-U",
"density": 5.281446646400378,
"density_atomic": 0.06794044125695381,
"volume": 647.6260557918665,
"volume_molar": 8.863852881414166,
"formula_full": "Li4 U6 P4 O30",
"formula_reduced": "Li2U3P2O15",
"formula_anonymous": "A2B2C3D15",
"energy_above_hull": 3.415874159090909,
"spacegroup": 141
},
{
"id": "jvasp-89018",
"created_at": "2022-09-04T14:35:50.763016Z",
"updated_at": "2022-09-04T14:35:50.763043Z",
"structure_string": "Lu8 Si8 O28\n1.0\n6.560267 -0.000000 0.000000\n0.000000 6.560267 -0.000000\n0.000000 0.000000 11.971975\nLu Si O\n8 8 28\ndirect\n0.874573 0.353312 0.134555 Lu\n0.646688 0.125427 0.365445 Lu\n0.353312 0.874573 0.865445 Lu\n0.125427 0.646688 0.634555 Lu\n0.146688 0.374573 0.384555 Lu\n0.374573 0.146688 0.615445 Lu\n0.853312 0.625427 0.884556 Lu\n0.625427 0.853312 0.115445 Lu\n0.847656 0.099500 0.878734 Si\n0.099500 0.847656 0.121266 Si\n0.599500 0.652345 0.628734 Si\n0.152344 0.900500 0.378734 Si\n0.652345 0.599500 0.371266 Si\n0.347656 0.400500 0.871267 Si\n0.900500 0.152344 0.621266 Si\n0.400500 0.347656 0.128734 Si\n0.030251 0.930302 0.875178 O\n0.969749 0.069699 0.375177 O\n0.930302 0.030251 0.124823 O\n0.430302 0.469749 0.625178 O\n0.569699 0.530252 0.125177 O\n0.469749 0.430302 0.374823 O\n0.861195 0.308848 0.952720 O\n0.186372 0.813628 0.250000 O\n0.138805 0.691152 0.452720 O\n0.308848 0.861195 0.047280 O\n0.808848 0.638806 0.702720 O\n0.191152 0.361195 0.202720 O\n0.638806 0.808848 0.297280 O\n0.361195 0.191152 0.797281 O\n0.691152 0.138805 0.547280 O\n0.664383 0.944751 0.927038 O\n0.069699 0.969749 0.624823 O\n0.335618 0.055250 0.427038 O\n0.444750 0.835618 0.677038 O\n0.555250 0.164383 0.177038 O\n0.835618 0.444750 0.322963 O\n0.164383 0.555250 0.822963 O\n0.055250 0.335618 0.572963 O\n0.813628 0.186372 0.750000 O\n0.313628 0.313628 0.000000 O\n0.686372 0.686372 0.500000 O\n0.944751 0.664383 0.072962 O\n0.530252 0.569699 0.874823 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Lu",
"Si",
"O"
],
"chemical_system": "Lu-O-Si",
"density": 6.679047310131428,
"density_atomic": 0.08539724193444949,
"volume": 515.239122520774,
"volume_molar": 7.051914820179516,
"formula_full": "Lu8 Si8 O28",
"formula_reduced": "Lu2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.5239002909090904,
"spacegroup": 92
},
{
"id": "jvasp-104163",
"created_at": "2022-09-04T14:36:57.577799Z",
"updated_at": "2022-09-04T14:36:57.577829Z",
"structure_string": "H18 C22 S2 N2\n1.0\n3.734629 0.149304 -0.497061\n0.137787 8.433329 -0.570250\n0.093218 -0.009088 13.053073\nH C S N\n18 22 2 2\ndirect\n0.001651 0.950593 0.039938 H\n0.047153 0.959929 0.365080 H\n0.547165 0.959932 0.865075 H\n0.644573 0.709233 0.434345 H\n0.260659 0.666108 0.780640 H\n0.760646 0.666105 0.280638 H\n0.392163 0.423089 0.673855 H\n0.892155 0.423087 0.173852 H\n0.369560 0.078849 0.686810 H\n0.144611 0.709235 0.934350 H\n0.284304 0.513719 0.335099 H\n0.784324 0.513724 0.835100 H\n0.420847 0.251669 0.227488 H\n0.920862 0.251674 0.727487 H\n0.956580 0.998689 0.696116 H\n0.456587 0.998688 0.196115 H\n0.501620 0.950593 0.539932 H\n0.869570 0.078848 0.186815 H\n0.425203 0.538434 0.644595 C\n0.871046 0.826484 0.168234 C\n0.371036 0.826486 0.668232 C\n0.023052 0.546766 0.044870 C\n0.055088 0.698460 0.009556 C\n0.977861 0.834592 0.069628 C\n0.477838 0.834591 0.569624 C\n0.555061 0.698459 0.509553 C\n0.925204 0.538432 0.144594 C\n0.523037 0.546765 0.544869 C\n0.350042 0.676476 0.705266 C\n0.434052 0.411429 0.368011 C\n0.246454 0.981229 0.719612 C\n0.746460 0.981227 0.219614 C\n0.693091 0.153456 0.368735 C\n0.193104 0.153459 0.868734 C\n0.562193 0.410651 0.471119 C\n0.062209 0.410653 0.971119 C\n0.934069 0.411433 0.868011 C\n0.504573 0.268148 0.309875 C\n0.004588 0.268152 0.809874 C\n0.850041 0.676473 0.205266 C\n0.277112 0.225388 -0.001969 S\n0.777099 0.225387 0.498031 S\n0.297937 -0.000682 0.833329 N\n0.797929 -0.000685 0.333332 N\n",
"nsites": 44,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.5123973025588566,
"density_atomic": 0.10700214010147503,
"volume": 411.20672874647914,
"volume_molar": 5.628056368114628,
"formula_full": "H18 C22 S2 N2",
"formula_reduced": "H9C11SN",
"formula_anonymous": "ABC9D11",
"energy_above_hull": 5.578177420454546,
"spacegroup": 1
},
{
"id": "jvasp-97930",
"created_at": "2022-09-04T14:35:57.310612Z",
"updated_at": "2022-09-04T14:35:57.310624Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n10.461348 -0.000000 -2.041681\n0.470472 3.101670 7.913087\n0.470472 -3.101670 7.913087\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.823797 0.501259 0.578177 Ca\n0.676203 0.921824 -0.001259 Ca\n0.176203 0.498741 0.421824 Ca\n0.323797 0.078177 0.001259 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.442553 0.398344 0.241310 H\n0.057447 0.258690 0.101656 H\n0.557447 0.601656 0.758691 H\n0.942553 0.741310 0.898345 H\n0.115055 0.196634 0.353064 H\n0.615055 0.853064 0.696634 H\n0.884945 0.803366 0.646937 H\n0.882931 0.432801 0.292789 H\n0.617069 0.207211 0.067200 H\n0.384945 0.146936 0.303366 H\n0.382930 0.792789 -0.067199 H\n0.117069 0.567200 0.707211 H\n0.992458 0.238597 0.141203 H\n0.492458 0.641203 0.738597 H\n0.007541 0.761404 0.858798 H\n0.507542 0.358798 0.261403 H\n0.817183 0.979442 0.399691 H\n0.682817 0.100309 0.520558 H\n0.182816 0.020558 0.600309 H\n0.317183 -0.100309 0.479442 H\n0.750000 0.321716 0.178284 Cl\n0.250000 0.678284 0.821717 Cl\n0.389886 0.688768 0.230543 O\n0.850022 0.821582 0.522985 O\n0.889886 0.730543 0.188768 O\n0.610113 0.311232 0.769458 O\n0.110113 0.269458 0.811232 O\n0.649977 0.977015 0.678419 O\n0.937991 0.486877 0.350817 O\n0.858523 0.133281 0.895291 O\n0.062008 0.513123 0.649184 O\n0.437991 0.850816 -0.013123 O\n0.141477 0.866719 0.104709 O\n0.358523 0.395291 0.633281 O\n0.641477 0.604709 0.366719 O\n0.149977 0.178419 0.477015 O\n0.562009 0.149184 0.013123 O\n0.350023 0.022985 0.321581 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Ca",
"Al",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Ca-Cl-H-O",
"density": 1.7943124799795822,
"density_atomic": 0.08469995680578979,
"volume": 519.4807843986092,
"volume_molar": 7.109969104008265,
"formula_full": "Ca4 Al2 H20 Cl2 O16",
"formula_reduced": "Ca2AlH10ClO8",
"formula_anonymous": "ABC2D8E10",
"energy_above_hull": 2.5940307139772734,
"spacegroup": 15
}
]
}