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=nelements&page=4639",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nelements&page=4637",
"results": [
{
"id": "jvasp-46751",
"created_at": "2022-09-04T14:38:01.572186Z",
"updated_at": "2022-09-04T14:38:01.572208Z",
"structure_string": "Li6 Cr1 Fe1 P2 C2 O14\n1.0\n0.000000 4.945344 0.075402\n6.332663 0.000000 0.000000\n0.000000 -0.816921 -8.581772\nLi Cr Fe P C O\n6 1 1 2 2 14\ndirect\n0.802176 0.500000 0.887916 Li\n0.275945 0.259978 0.729502 Li\n0.275945 0.740022 0.729502 Li\n0.721501 0.770527 0.269887 Li\n0.721501 0.229473 0.269887 Li\n0.195184 0.000000 0.104830 Li\n0.197431 0.500000 0.331562 Cr\n0.791424 0.000000 0.667384 Fe\n0.269870 0.000000 0.409073 P\n0.740570 0.500000 0.592436 P\n0.666656 0.000000 0.961767 C\n0.324399 0.500000 0.038935 C\n0.489454 0.500000 0.170480 O\n0.153874 0.811471 0.304988 O\n0.153874 0.188528 0.304988 O\n0.834674 0.500000 0.427705 O\n0.586510 0.000000 0.422786 O\n0.426060 0.500000 0.579678 O\n0.919222 0.000000 0.939939 O\n0.856519 0.689427 0.694321 O\n0.856519 0.310572 0.694321 O\n0.486626 0.000000 0.838611 O\n0.420016 0.500000 0.905505 O\n0.589131 0.000000 0.101037 O\n0.176206 0.000000 0.571786 O\n0.068707 0.500000 0.051170 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Fe-Li-O-P",
"density": 2.8428637635174225,
"density_atomic": 0.09688226606964935,
"volume": 268.3669680198068,
"volume_molar": 6.215937141344981,
"formula_full": "Li6 Cr1 Fe1 P2 C2 O14",
"formula_reduced": "Li6CrFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy_above_hull": 3.0791651115384617,
"spacegroup": 6
},
{
"id": "jvasp-52418",
"created_at": "2022-09-04T14:37:43.512857Z",
"updated_at": "2022-09-04T14:37:43.512882Z",
"structure_string": "Fe3 P1 H6 Pb1 S1 O14\n1.0\n3.511207 2.027196 5.590373\n-3.511207 2.027196 5.590373\n0.000000 -4.054392 5.590373\nFe P H Pb S O\n3 1 6 1 1 14\ndirect\n0.004441 0.004441 0.501025 Fe\n0.004441 0.501025 0.004441 Fe\n0.501025 0.004441 0.004441 Fe\n0.310787 0.310787 0.310786 P\n0.317457 0.706262 0.317456 H\n0.706262 0.317457 0.317456 H\n0.317458 0.317458 0.706261 H\n0.689762 0.689762 0.294435 H\n0.294436 0.689763 0.689761 H\n0.689763 0.294436 0.689761 H\n0.998659 0.998659 0.998657 Pb\n0.695198 0.695198 0.695196 S\n0.159027 0.521648 0.159027 O\n0.881903 0.265873 0.265873 O\n0.739372 0.121573 0.739370 O\n0.739372 0.739372 0.121572 O\n0.121573 0.739372 0.739370 O\n0.159027 0.159027 0.521647 O\n0.607479 0.607479 0.607477 O\n0.839640 0.491858 0.839638 O\n0.839640 0.839640 0.491857 O\n0.491858 0.839640 0.839638 O\n0.402329 0.402329 0.402328 O\n0.265874 0.265874 0.881902 O\n0.521648 0.159027 0.159027 O\n0.265873 0.881903 0.265873 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Fe",
"P",
"H",
"Pb",
"S",
"O"
],
"chemical_system": "Fe-H-O-P-Pb-S",
"density": 4.644722342411347,
"density_atomic": 0.10890031539343877,
"volume": 238.750456378995,
"volume_molar": 5.5299571339559535,
"formula_full": "Fe3 P1 H6 Pb1 S1 O14",
"formula_reduced": "Fe3PH6PbSO14",
"formula_anonymous": "ABCD3E6F14",
"energy_above_hull": 3.125527377692308,
"spacegroup": 160
},
{
"id": "jvasp-47347",
"created_at": "2022-09-04T14:38:05.356939Z",
"updated_at": "2022-09-04T14:38:05.356960Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.243244 -0.006693 0.046216\n-0.657727 5.214247 0.000004\n-2.272763 -2.330184 6.489969\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.759650 0.418728 0.850724 Li\n0.499381 0.002964 0.501076 Li\n0.240159 0.585483 0.151338 Li\n-0.000409 0.001898 0.000727 V\n0.999363 0.001817 0.500717 Cr\n0.671724 0.372079 0.242699 P\n0.327394 0.631672 0.758727 P\n0.119167 0.648852 0.873912 O\n0.260866 0.783314 0.601836 O\n0.320835 0.327484 0.650282 O\n0.623489 0.748687 0.916075 O\n0.738107 0.220510 0.399650 O\n0.678100 0.676218 0.351054 O\n0.880154 0.354954 0.127692 O\n0.375701 0.254989 0.085254 O\n0.842573 0.080449 0.733893 F\n0.156404 0.923497 0.267626 F\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.2805420107212258,
"density_atomic": 0.09549329925304617,
"volume": 178.02296216566955,
"volume_molar": 6.306349039257745,
"formula_full": "Li3 V1 Cr1 P2 O8 F2",
"formula_reduced": "Li3VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
"energy_above_hull": 2.5200935979411763,
"spacegroup": 2
},
{
"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-113076",
"created_at": "2022-09-04T14:38:44.993954Z",
"updated_at": "2022-09-04T14:38:44.993976Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n6.349267 0.012582 1.418645\n0.296288 6.342362 1.418645\n-0.017223 -0.016470 5.281143\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.300250 0.699750 0.499999 Na\n0.696305 0.303695 -0.000001 Ca\n0.910882 0.089118 0.499999 Mg\n0.096572 0.903428 -0.000001 Al\n0.806401 0.621289 0.472014 Si\n0.378711 0.193600 0.527984 Si\n0.195047 0.385482 0.016755 Si\n0.614519 0.804953 0.983242 Si\n0.375405 0.340822 0.752426 O\n0.659179 0.624596 0.247572 O\n0.806376 0.966586 0.903159 O\n0.033413 0.193625 0.096838 O\n0.193026 0.026401 0.637418 O\n0.614230 0.103909 0.435501 O\n0.375826 0.896885 0.057948 O\n0.103115 0.624174 0.942049 O\n0.333061 0.361994 0.252976 O\n0.896092 0.385771 0.564497 O\n0.973600 0.806974 0.362579 O\n0.638007 0.666939 0.747021 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-Na-O-Si",
"density": 3.264932022493813,
"density_atomic": 0.09392114505982908,
"volume": 212.94459290567337,
"volume_molar": 6.411911562794313,
"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
"formula_reduced": "NaCaMgAl(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy_above_hull": 2.4487703835,
"spacegroup": 5
},
{
"id": "jvasp-120529",
"created_at": "2022-09-04T14:38:45.025291Z",
"updated_at": "2022-09-04T14:38:45.025309Z",
"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.280604 -0.004683 -0.537238\n-2.711294 4.600493 -0.425587\n-0.015260 -0.027790 10.067217\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.939084 0.942736 0.826880 K\n0.449441 0.450769 0.341916 Mg\n0.784421 0.116985 0.344639 Mg\n0.115076 0.773897 0.340657 Mg\n0.529006 0.202894 0.619399 Al\n0.204313 0.541301 0.622181 Si\n0.355617 0.688611 0.063578 Si\n0.688346 0.354345 0.063802 Si\n0.489814 0.491043 0.002694 O\n0.453046 0.467489 0.681268 O\n0.899533 0.324434 0.674678 O\n0.311627 0.877798 0.679721 O\n0.749133 0.410386 0.227082 O\n0.152725 0.489383 0.453882 O\n-0.000176 0.511397 0.002222 O\n0.512333 0.002067 0.004349 O\n0.087504 0.081129 0.243614 O\n0.474483 0.145652 0.439644 O\n0.413815 0.740481 0.226962 O\n0.810857 0.807203 0.440827 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.8428738121268546,
"density_atomic": 0.08186714642483629,
"volume": 244.29824262120044,
"volume_molar": 7.355992022427502,
"formula_full": "K1 Mg3 Al1 Si3 O11 F1",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
"energy_above_hull": 2.000029126625,
"spacegroup": 1
},
{
"id": "jvasp-116628",
"created_at": "2022-09-04T14:38:44.590229Z",
"updated_at": "2022-09-04T14:38:44.590265Z",
"structure_string": "Ba2 Yb2 Al6 Si2 N8 O6\n1.0\n6.155226 -0.000000 0.000000\n-3.077613 5.330582 0.000000\n-0.000000 -0.000000 10.165202\nYb Ba Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.925364 Yb\n0.333334 0.666666 0.425364 Yb\n0.666667 0.333333 0.551390 Ba\n0.333334 0.666666 0.051391 Ba\n0.165792 0.331584 0.741214 Al\n0.165793 0.834208 0.741214 Al\n0.834209 0.668415 0.241214 Al\n0.668416 0.834208 0.741214 Al\n0.834208 0.165792 0.241214 Al\n0.331585 0.165792 0.241214 Al\n0.000000 0.000000 0.000661 Si\n0.000000 0.000000 0.500661 Si\n0.000000 0.000000 0.321757 N\n0.000000 0.000000 0.821757 N\n0.301658 0.150829 0.060519 N\n0.849172 0.150829 0.060519 N\n0.150829 0.301657 0.560519 N\n0.849172 0.698342 0.060519 N\n0.150829 0.849171 0.560519 N\n0.698343 0.849171 0.560519 N\n0.512222 0.487779 0.292978 O\n0.487779 0.975557 0.792978 O\n0.487779 0.512221 0.792978 O\n0.512222 0.024442 0.292978 O\n0.024443 0.512221 0.792978 O\n0.975558 0.487779 0.292978 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Yb",
"Ba",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.21190530738462,
"density_atomic": 0.07795405350279665,
"volume": 333.52980161663095,
"volume_molar": 7.725243896116259,
"formula_full": "Ba2 Yb2 Al6 Si2 N8 O6",
"formula_reduced": "BaYbAl3SiN4O3",
"formula_anonymous": "ABCD3E3F4",
"energy_above_hull": 3.143346705384616,
"spacegroup": 186
},
{
"id": "jvasp-120716",
"created_at": "2022-09-04T14:38:48.480328Z",
"updated_at": "2022-09-04T14:38:48.480360Z",
"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n5.688523 0.020959 -0.000322\n-2.200068 6.629143 0.000890\n0.000282 -0.000960 7.739066\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.500005 -0.000001 0.499999 Na\n0.499993 0.000001 -0.000001 Na\n0.480478 0.471780 0.749986 Na\n0.519519 0.528219 0.250007 Na\n0.000004 0.500002 0.000000 Mn\n-0.000004 0.499998 0.500000 Mn\n0.950176 0.881638 0.749998 P\n0.049824 0.118364 0.250007 P\n0.901991 0.185430 0.750002 H\n0.098006 0.814569 0.250003 H\n0.915493 0.766108 0.915823 O\n0.084513 0.233894 0.415833 O\n0.084530 0.233906 0.084187 O\n0.204352 0.965146 0.250009 O\n0.795647 0.034854 0.749998 O\n0.915464 0.766093 0.584178 O\n0.372599 0.662801 0.492864 F\n0.055605 0.391401 0.750002 F\n0.944392 0.608598 0.250000 F\n0.235000 0.031342 0.749990 F\n0.764998 0.968658 0.249996 F\n0.627392 0.337196 0.507130 F\n0.372606 0.662806 0.007161 F\n0.627403 0.337196 0.992833 F\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.919792316849775,
"density_atomic": 0.08213628470756004,
"volume": 292.1972924079798,
"volume_molar": 7.331888435715556,
"formula_full": "Na4 Mn2 P2 H2 O6 F8",
"formula_reduced": "Na2MnPHO3F4",
"formula_anonymous": "ABCD2E3F4",
"energy_above_hull": 1.3315943642816093,
"spacegroup": 11
},
{
"id": "jvasp-112379",
"created_at": "2022-09-04T14:38:39.574710Z",
"updated_at": "2022-09-04T14:38:39.574733Z",
"structure_string": "Ba2 Sr3 Ca1 Mg2 Si4 O16\n1.0\n5.502339 -0.000000 0.000000\n-2.751169 4.765166 0.000000\n-0.000000 -0.000000 13.998334\nBa Sr Ca Mg Si O\n2 3 1 2 4 16\ndirect\n0.333334 0.666667 0.251557 Ba\n0.333334 0.666667 0.748829 Ba\n0.666667 0.333334 0.920227 Sr\n0.000000 0.000000 0.080282 Sr\n0.000000 0.000000 0.578197 Sr\n0.666667 0.333334 0.417794 Ca\n0.333334 0.666667 0.001713 Mg\n0.333334 0.666667 0.498210 Mg\n0.000000 0.000000 0.864345 Si\n0.000000 0.000000 0.363351 Si\n0.666667 0.333334 0.633309 Si\n0.666667 0.333334 0.139709 Si\n0.158991 0.317981 0.912172 O\n0.158767 0.317535 0.410885 O\n0.158991 0.841010 0.912172 O\n0.158767 0.841233 0.410885 O\n0.983835 0.491918 0.585705 O\n0.983776 0.491888 0.091275 O\n0.508083 0.016165 0.585705 O\n0.666667 0.333334 0.748910 O\n0.508083 0.491918 0.585705 O\n0.508112 0.491888 0.091275 O\n0.000000 0.000000 0.749140 O\n0.000000 0.000000 0.248292 O\n0.682466 0.841233 0.410885 O\n0.666667 0.333334 0.256010 O\n0.508112 0.016224 0.091275 O\n0.682019 0.841010 0.912172 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ba-Ca-Mg-O-Si-Sr",
"density": 4.49953026403564,
"density_atomic": 0.07628801267924634,
"volume": 367.030140341003,
"volume_molar": 7.89395417248598,
"formula_full": "Ba2 Sr3 Ca1 Mg2 Si4 O16",
"formula_reduced": "Ba2Sr3CaMg2(SiO4)4",
"formula_anonymous": "AB2C2D3E4F16",
"energy_above_hull": 2.028571778214285,
"spacegroup": 156
},
{
"id": "jvasp-62221",
"created_at": "2022-09-04T14:35:48.117854Z",
"updated_at": "2022-09-04T14:35:48.117869Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335754 4.335754 4.469887\n4.335754 -4.335754 4.469887\n4.335754 4.335754 -4.469887\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971973 0.014821 0.349070 Na\n0.665751 0.622904 0.650929 Na\n0.377096 0.028027 0.042847 Na\n0.985179 0.334249 0.957152 Na\n0.750000 0.250000 0.499999 Be\n0.250000 0.750000 0.499999 Al\n0.490437 0.250319 0.732033 Si\n0.518286 0.758404 0.267966 Si\n0.749681 0.481714 0.240118 Si\n0.241596 0.509562 0.759881 Si\n0.000000 0.000000 0.000000 Cl\n0.306177 0.589250 0.017802 O\n0.410750 0.428551 0.716926 O\n0.003079 0.309702 0.610828 O\n0.690297 0.301127 0.693376 O\n0.607751 0.996921 0.306623 O\n0.282835 0.009919 0.566548 O\n0.443371 0.716287 0.433451 O\n0.283713 0.717164 0.727083 O\n0.990081 0.556630 0.272916 O\n0.711625 0.693823 0.283073 O\n0.571448 0.288375 0.982197 O\n0.698873 0.392249 0.389171 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3108319385050913,
"density_atomic": 0.06842928995634934,
"volume": 336.1133809027037,
"volume_molar": 8.800530830937294,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy_above_hull": 2.2185215377173915,
"spacegroup": 82
},
{
"id": "jvasp-61703",
"created_at": "2022-09-04T14:35:50.643442Z",
"updated_at": "2022-09-04T14:35:50.643466Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3109221885614035,
"density_atomic": 0.06843196247751761,
"volume": 336.10025443236907,
"volume_molar": 8.800187137667567,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy_above_hull": 2.2185215377173915,
"spacegroup": 82
},
{
"id": "jvasp-62434",
"created_at": "2022-09-04T14:35:58.577582Z",
"updated_at": "2022-09-04T14:35:58.577607Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335809 4.335810 4.469804\n4.335809 -4.335810 4.469804\n4.335810 4.335809 -4.469804\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985175 0.028024 0.650905 Na\n0.377119 0.334270 0.349095 Na\n0.971975 0.622880 0.957151 Na\n0.665729 0.014824 0.042849 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749684 0.509564 0.267965 Si\n0.241600 0.481719 0.732035 Si\n0.518281 0.250316 0.759881 Si\n0.490435 0.758400 0.240119 Si\n0.000000 0.000000 0.000000 Cl\n0.410749 0.693816 0.982198 O\n0.571448 0.589250 0.283066 O\n0.690295 0.996920 0.389168 O\n0.698872 0.309704 0.306625 O\n0.003080 0.392247 0.693375 O\n0.990084 0.717170 0.433443 O\n0.283726 0.556641 0.566557 O\n0.282829 0.716273 0.272914 O\n0.443359 0.009916 0.727086 O\n0.306184 0.288382 0.716934 O\n0.711617 0.428551 0.017802 O\n0.607753 0.301127 0.610832 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Na",
"Be",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3108156886877125,
"density_atomic": 0.06842880876018505,
"volume": 336.11574447548224,
"volume_molar": 8.800592716884985,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
"energy_above_hull": 2.2185215377173915,
"spacegroup": 82
}
]
}