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=6",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nelements&page=4",
"results": [
{
"id": "jvasp-62327",
"created_at": "2022-09-04T14:35:42.848609Z",
"updated_at": "2022-09-04T14:35:42.848627Z",
"structure_string": "Na2 Al2 B2 P4 H6 O20\n1.0\n4.001468 5.214294 -0.002673\n-4.001468 5.214294 -0.002673\n0.000000 4.126659 8.072413\nNa Al B P H O\n2 2 2 4 6 20\ndirect\n0.135133 0.864866 0.250000 Na\n0.864866 0.135134 0.750000 Na\n-0.000000 0.500000 0.000000 Al\n0.500000 -0.000000 0.500000 Al\n0.530917 0.469082 0.250000 B\n0.469082 0.530917 0.750000 B\n0.289867 0.156529 0.819333 P\n0.843470 0.710132 0.680667 P\n0.156529 0.289867 0.319334 P\n0.710132 0.843470 0.180667 P\n-0.000000 0.500000 0.500000 H\n0.314005 0.676276 0.565538 H\n0.676276 0.314004 0.065538 H\n0.685995 0.323723 0.434462 H\n0.323723 0.685995 0.934462 H\n0.500000 -0.000000 0.000000 H\n0.635303 0.042467 0.043492 O\n0.957532 0.364696 0.456508 O\n0.364696 0.957532 0.956508 O\n0.042467 0.635303 0.543492 O\n0.933291 0.715287 0.108885 O\n0.284712 0.066708 0.391116 O\n0.066708 0.284712 0.891115 O\n0.715287 0.933291 0.608885 O\n0.078805 0.274495 0.184841 O\n0.274495 0.078805 0.684841 O\n0.921195 0.725504 0.815160 O\n0.528204 0.689193 0.256572 O\n0.310806 0.471795 0.243428 O\n0.689193 0.528204 0.756572 O\n0.432700 0.700661 0.597640 O\n0.299339 0.567299 0.902360 O\n0.567299 0.299338 0.402360 O\n0.700661 0.432700 0.097641 O\n0.725504 0.921194 0.315160 O\n0.471795 0.310806 0.743428 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Al",
"B",
"P",
"H",
"O"
],
"chemical_system": "Al-B-H-Na-O-P",
"density": 2.816435022474888,
"density_atomic": 0.10684162222791944,
"volume": 336.94733615334997,
"volume_molar": 5.636511908395863,
"formula_full": "Na2 Al2 B2 P4 H6 O20",
"formula_reduced": "NaAlBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy_above_hull": 2.895651687962962,
"spacegroup": 15
},
{
"id": "jvasp-113071",
"created_at": "2022-09-04T14:38:43.830029Z",
"updated_at": "2022-09-04T14:38:43.830059Z",
"structure_string": "Na2 Pr2 Ti2 Nb2 O12 F2\n1.0\n6.494643 -0.006421 -3.440972\n-2.139479 5.920342 -3.793797\n-0.001198 0.006421 7.349876\nNa Pr Ti Nb O F\n2 2 2 2 12 2\ndirect\n-0.000000 -0.000000 0.500000 Na\n-0.000000 0.500000 -0.000000 Na\n0.000000 0.000000 0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.499999 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.183601 0.418435 0.355523 O\n0.562911 0.828076 0.144476 O\n0.183600 0.828076 0.765165 O\n0.562911 0.418435 0.734834 O\n0.181819 0.431819 0.750000 O\n0.577573 0.827573 0.750000 O\n0.437088 0.581565 0.265166 O\n0.437087 0.171923 0.855523 O\n0.816399 0.171923 0.234834 O\n0.818180 0.568180 0.250000 O\n0.422426 0.172426 0.250000 O\n0.816398 0.581565 0.644477 O\n0.118533 0.868533 0.249999 F\n0.881466 0.131467 0.750000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Na",
"Pr",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Pr-Ti",
"density": 4.930345309934266,
"density_atomic": 0.07782471714454176,
"volume": 282.68653979352075,
"volume_molar": 7.738082425426924,
"formula_full": "Na2 Pr2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaPrTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy_above_hull": 2.419955260530303,
"spacegroup": 74
},
{
"id": "jvasp-57178",
"created_at": "2022-09-04T14:37:35.148702Z",
"updated_at": "2022-09-04T14:37:35.148720Z",
"structure_string": "K1 Na1 Mg2 Si4 O10 F2\n1.0\n5.279737 0.008903 -0.491698\n-2.679157 4.549486 -0.491698\n-0.056589 -0.099192 10.203134\nK Na Mg Si O F\n1 1 2 4 10 2\ndirect\n0.500000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 Na\n0.333808 0.666193 0.500000 Mg\n0.666192 0.333808 0.500000 Mg\n0.748680 0.088541 0.777028 Si\n0.911459 0.251320 0.222971 Si\n0.088541 0.748681 0.777028 Si\n0.251320 0.911459 0.222971 Si\n0.936882 0.443850 0.843951 O\n0.322423 0.959668 0.382694 O\n0.063118 0.556150 0.156048 O\n0.677577 0.040333 0.617305 O\n0.050975 0.050975 0.165575 O\n0.949025 0.949026 0.834424 O\n0.556150 0.063118 0.156048 O\n0.443850 0.936883 0.843951 O\n0.040333 0.677577 0.617305 O\n0.959667 0.322423 0.382694 O\n0.593442 0.593442 0.389203 F\n0.406558 0.406558 0.610796 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Na",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-K-Mg-Na-O-Si",
"density": 2.855851220679124,
"density_atomic": 0.08169632699128838,
"volume": 244.80904756137545,
"volume_molar": 7.371372718680689,
"formula_full": "K1 Na1 Mg2 Si4 O10 F2",
"formula_reduced": "KNaMg2Si4(O5F)2",
"formula_anonymous": "ABC2D2E4F10",
"energy_above_hull": 1.93562275325,
"spacegroup": 12
},
{
"id": "jvasp-24338",
"created_at": "2022-09-04T14:38:19.377394Z",
"updated_at": "2022-09-04T14:38:19.377414Z",
"structure_string": "Ba10 Al4 In4 Ir2 Cl2 O26\n1.0\n2.954675 -5.117648 0.000000\n2.954675 5.117648 0.000000\n-0.000000 -0.000000 25.475164\nBa Al In Ir Cl O\n10 4 4 2 2 26\ndirect\n0.000000 0.000000 0.750000 Ba\n0.666668 0.333334 0.039819 Ba\n0.333334 0.666668 0.539819 Ba\n0.333334 0.666668 0.368888 Ba\n0.666668 0.333334 0.631112 Ba\n0.666668 0.333334 0.868888 Ba\n0.333334 0.666668 0.960181 Ba\n0.333334 0.666668 0.131112 Ba\n0.666668 0.333334 0.460181 Ba\n0.000000 0.000000 0.250000 Ba\n0.333334 0.666668 0.681827 Al\n0.666668 0.333334 0.181828 Al\n0.666668 0.333334 0.318172 Al\n0.333334 0.666668 0.818172 Al\n0.000000 0.000000 0.612157 In\n0.000000 0.000000 0.387842 In\n0.000000 0.000000 0.887842 In\n0.000000 0.000000 0.112158 In\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.666668 0.333334 0.750000 Cl\n0.333334 0.666668 0.250000 Cl\n0.666668 0.333334 0.250000 O\n0.173037 0.346074 0.844530 O\n0.173037 0.346074 0.655469 O\n0.826964 0.653927 0.344530 O\n0.687899 0.843950 0.047621 O\n0.826964 0.173038 0.155469 O\n0.843950 0.156052 0.547621 O\n0.653927 0.826964 0.655469 O\n0.346074 0.173037 0.155469 O\n0.843950 0.687899 0.952379 O\n0.312102 0.156051 0.952379 O\n0.687899 0.843950 0.452379 O\n0.333334 0.666668 0.750000 O\n0.312102 0.156051 0.547621 O\n0.843950 0.156052 0.952379 O\n0.156051 0.312102 0.452379 O\n0.346074 0.173037 0.344530 O\n0.156052 0.843950 0.047621 O\n0.156052 0.843950 0.452379 O\n0.826964 0.173038 0.344530 O\n0.173038 0.826964 0.844530 O\n0.843950 0.687899 0.547621 O\n0.156051 0.312102 0.047621 O\n0.826964 0.653927 0.155469 O\n0.173038 0.826964 0.655469 O\n0.653927 0.826964 0.844530 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ba",
"Al",
"In",
"Ir",
"Cl",
"O"
],
"chemical_system": "Al-Ba-Cl-In-Ir-O",
"density": 6.06045542354921,
"density_atomic": 0.06230374101102653,
"volume": 770.4192271777862,
"volume_molar": 9.665777146406345,
"formula_full": "Ba10 Al4 In4 Ir2 Cl2 O26",
"formula_reduced": "Ba5Al2In2IrClO13",
"formula_anonymous": "ABC2D2E5F13",
"energy_above_hull": 1.873534002395833,
"spacegroup": 194
},
{
"id": "jvasp-48326",
"created_at": "2022-09-04T14:36:05.985542Z",
"updated_at": "2022-09-04T14:36:05.985556Z",
"structure_string": "Na2 Li2 Mn2 P2 C2 O14\n1.0\n0.000000 5.233555 -0.113416\n6.281826 0.000000 0.000000\n0.000000 -0.186901 -8.770643\nNa Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.787718 0.529261 0.236142 Na\n0.212283 0.029260 0.763858 Na\n0.768496 0.066821 0.187565 Li\n0.231505 0.566821 0.812435 Li\n0.227160 0.226494 0.353746 Mn\n0.772841 0.726494 0.646254 Mn\n0.304012 0.728472 0.436207 P\n0.695989 0.228471 0.563793 P\n0.289401 0.270700 0.062819 C\n0.710601 0.770700 0.937181 C\n0.500408 0.764574 0.860998 O\n0.775265 0.423795 0.659822 O\n0.782550 0.034132 0.658882 O\n0.184198 0.727275 0.595997 O\n0.396814 0.223696 0.547669 O\n0.603187 0.723697 0.452331 O\n0.080547 0.236981 0.146584 O\n0.217451 0.534132 0.341118 O\n0.224736 0.923795 0.340178 O\n0.499593 0.264574 0.139002 O\n0.919454 0.736982 0.853417 O\n0.730048 0.807791 0.077911 O\n0.815803 0.227275 0.404003 O\n0.269954 0.307791 0.922089 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.761229480638506,
"density_atomic": 0.08319488004732326,
"volume": 288.4792908692004,
"volume_molar": 7.238595399830449,
"formula_full": "Na2 Li2 Mn2 P2 C2 O14",
"formula_reduced": "NaLiMnPCO7",
"formula_anonymous": "ABCDEF7",
"energy_above_hull": 2.892166353448276,
"spacegroup": 4
},
{
"id": "jvasp-46758",
"created_at": "2022-09-04T14:38:03.829523Z",
"updated_at": "2022-09-04T14:38:03.829549Z",
"structure_string": "Li6 V1 Co1 P2 C2 O14\n1.0\n0.000000 4.923329 0.070468\n6.403008 0.000000 0.000000\n0.000000 -0.845646 -8.430191\nLi V Co P C O\n6 1 1 2 2 14\ndirect\n0.797355 0.000000 0.896827 Li\n0.267659 0.775989 0.723916 Li\n0.267659 0.224011 0.723916 Li\n0.735872 0.252591 0.273926 Li\n0.735872 0.747409 0.273926 Li\n0.199121 0.500000 0.106836 Li\n0.793287 0.500000 0.674297 V\n0.212236 0.000000 0.330205 Co\n0.265720 0.500000 0.410096 P\n0.728238 0.000000 0.590311 P\n0.670938 0.500000 0.960360 C\n0.329509 0.000000 0.037150 C\n0.515624 0.000000 0.159443 O\n0.160975 0.312448 0.303914 O\n0.160975 0.687552 0.303914 O\n0.830680 0.000000 0.427085 O\n0.585306 0.500000 0.438481 O\n0.410802 0.000000 0.572949 O\n0.924065 0.500000 0.930739 O\n0.840978 0.186585 0.697265 O\n0.840978 0.813415 0.697265 O\n0.489292 0.500000 0.834395 O\n0.400110 0.000000 0.893945 O\n0.600926 0.500000 0.101579 O\n0.158490 0.500000 0.574146 O\n0.077328 0.000000 0.063113 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Li",
"V",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P-V",
"density": 2.8876649773771113,
"density_atomic": 0.09797539543097113,
"volume": 265.37274879710367,
"volume_molar": 6.146584796631843,
"formula_full": "Li6 V1 Co1 P2 C2 O14",
"formula_reduced": "Li6VCoP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy_above_hull": 3.0497090423076925,
"spacegroup": 6
},
{
"id": "jvasp-52641",
"created_at": "2022-09-04T14:37:28.212442Z",
"updated_at": "2022-09-04T14:37:28.212472Z",
"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.093951 -5.358879 -0.000000\n3.093951 5.358879 0.000000\n-0.000000 0.000000 10.401111\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.131561 Sr\n0.666667 0.333333 0.648619 Sr\n0.333333 0.666667 0.643656 Er\n0.666667 0.333333 0.347268 Er\n0.161983 0.838017 0.436034 Al\n0.161983 0.323966 0.436034 Al\n0.676034 0.838017 0.436034 Al\n0.830469 0.169531 0.932938 Si\n0.830469 0.660939 0.932938 Si\n0.000000 0.000000 0.212034 Si\n0.000000 0.000000 0.706094 Si\n0.339061 0.169531 0.932938 Si\n0.491070 0.982140 0.495580 N\n0.853486 0.146514 0.775833 N\n0.017859 0.508930 0.495580 N\n0.853486 0.706973 0.775833 N\n0.700060 0.850029 0.261322 N\n0.149970 0.850029 0.261322 N\n0.293027 0.146514 0.775833 N\n0.149971 0.299940 0.261322 N\n0.000000 0.000000 0.014925 N\n0.000000 0.000000 0.531616 N\n0.491070 0.508930 0.495580 N\n0.525714 0.051429 0.981694 O\n0.948571 0.474286 0.981694 O\n0.525714 0.474286 0.981694 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Sr",
"Er",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Er-N-O-Si-Sr",
"density": 4.492909352188228,
"density_atomic": 0.07538348979034147,
"volume": 344.9031090536121,
"volume_molar": 7.988673351086472,
"formula_full": "Sr2 Er2 Al3 Si5 N11 O3",
"formula_reduced": "Sr2Er2Al3Si5N11O3",
"formula_anonymous": "A2B2C3D3E5F11",
"energy_above_hull": 4.191632318076922,
"spacegroup": 156
},
{
"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-32013",
"created_at": "2022-09-04T14:38:08.998100Z",
"updated_at": "2022-09-04T14:38:08.998125Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.801061 4.801061 4.363707\n4.801061 -4.801061 4.363707\n4.801061 4.801061 -4.363707\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n-0.000161 -0.000161 -0.000000 Ni\n0.936261 0.943789 0.330968 H\n0.612819 0.605292 0.669031 H\n0.943789 0.612819 0.007527 H\n0.605292 0.936261 0.992473 H\n0.036031 0.028619 0.585608 H\n0.443012 0.450423 0.414391 H\n0.028619 0.443012 0.992588 H\n0.450423 0.036031 0.007412 H\n0.404751 0.616766 0.222088 H\n0.182662 0.404750 0.787984 H\n0.616766 0.394678 0.212016 H\n0.551911 0.198147 0.663595 H\n0.534552 0.888316 0.336405 H\n0.198147 0.534552 0.646236 H\n0.888316 0.551911 0.353764 H\n0.394678 0.182662 0.777912 H\n0.247353 0.074273 0.478127 C\n0.596146 0.769225 0.521873 C\n0.769225 0.247354 0.173080 C\n0.074273 0.596145 0.826920 C\n0.008318 0.284350 0.228953 S\n0.055396 0.779364 0.771046 S\n0.779364 0.008318 0.723968 S\n0.284350 0.055396 0.276032 S\n0.757482 0.410494 0.251453 N\n0.159041 0.506028 0.748547 N\n0.506029 0.757482 0.346986 N\n0.410494 0.159041 0.653013 N\n0.594800 0.060223 0.051442 N\n0.008780 0.543358 0.948558 N\n0.543358 0.594800 0.534578 N\n0.060222 0.008780 0.465422 N\n0.722544 0.722544 0.000000 Cl\n0.288557 0.288557 0.000000 Cl\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Ni-S",
"density": 1.791561387443792,
"density_atomic": 0.08699174103918862,
"volume": 402.33704466534317,
"volume_molar": 6.922658045534583,
"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
"formula_reduced": "NiH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy_above_hull": 4.253349043857144,
"spacegroup": 79
},
{
"id": "jvasp-120477",
"created_at": "2022-09-04T14:38:52.790918Z",
"updated_at": "2022-09-04T14:38:52.790945Z",
"structure_string": "K1 Li1 Al2 Si4 O10 F2\n1.0\n5.289807 -0.005804 0.499156\n-2.718660 4.537728 0.499156\n-0.008150 -0.014365 10.344890\nK Li Al Si O F\n1 1 2 4 10 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Li\n0.830140 0.169861 0.500000 Al\n0.169861 0.830139 0.500000 Al\n0.585721 0.248953 0.231384 Si\n0.414279 0.751047 0.768617 Si\n0.751047 0.414279 0.768617 Si\n0.248953 0.585721 0.231384 Si\n0.546233 0.546232 0.824584 O\n0.453768 0.453768 0.175417 O\n0.171460 0.537112 0.396838 O\n0.828541 0.462889 0.603163 O\n0.462889 0.828541 0.603163 O\n0.571853 0.059600 0.831700 O\n0.940401 0.428148 0.168300 O\n0.059600 0.571852 0.831701 O\n0.428148 0.940400 0.168300 O\n0.537112 0.171460 0.396838 O\n0.878498 0.878498 0.412126 F\n0.121503 0.121502 0.587875 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
"K",
"Li",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Li-O-Si",
"density": 2.7449626924377477,
"density_atomic": 0.08057096920373032,
"volume": 248.22836559689824,
"volume_molar": 7.474330791246314,
"formula_full": "K1 Li1 Al2 Si4 O10 F2",
"formula_reduced": "KLiAl2Si4(O5F)2",
"formula_anonymous": "ABC2D2E4F10",
"energy_above_hull": 2.35972067825,
"spacegroup": 12
},
{
"id": "jvasp-122475",
"created_at": "2022-09-04T14:38:53.186482Z",
"updated_at": "2022-09-04T14:38:53.186507Z",
"structure_string": "Na1 Ca3 Mg1 Fe1 Si4 O14\n1.0\n5.045765 -0.015534 0.114643\n0.071789 7.804254 0.050435\n0.073210 -0.010486 7.886187\nNa Ca Mg Fe Si O\n1 3 1 1 4 14\ndirect\n0.507566 0.816350 0.334540 Na\n0.511199 0.345909 0.183099 Ca\n0.504116 0.160634 0.653626 Ca\n0.479771 0.653803 0.827007 Ca\n0.996841 0.493908 0.501405 Mg\n0.006703 0.010816 0.000879 Fe\n0.951684 0.637359 0.136866 Si\n0.067394 0.143156 0.362805 Si\n0.928110 0.361390 0.853525 Si\n0.052176 0.859421 0.642192 Si\n0.819898 0.825860 0.091785 O\n0.231701 0.309095 0.429765 O\n0.775346 0.187332 0.930222 O\n0.190419 0.674541 0.606029 O\n0.210061 0.933957 0.810535 O\n0.766673 0.410158 0.683721 O\n0.750478 0.161228 0.368975 O\n0.801206 0.568850 0.309123 O\n0.734816 0.868302 0.663432 O\n0.245146 0.350941 0.840621 O\n0.174928 0.984983 0.486472 O\n0.270302 0.623894 0.121177 O\n0.207363 0.106028 0.173323 O\n0.816118 0.512080 0.988885 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 2.9933700928486573,
"density_atomic": 0.07729680347211793,
"volume": 310.49149411019494,
"volume_molar": 7.790931176309603,
"formula_full": "Na1 Ca3 Mg1 Fe1 Si4 O14",
"formula_reduced": "NaCa3MgFe(Si2O7)2",
"formula_anonymous": "ABCD3E4F14",
"energy_above_hull": 2.368621175416666,
"spacegroup": 1
},
{
"id": "jvasp-95250",
"created_at": "2022-09-04T14:36:01.320860Z",
"updated_at": "2022-09-04T14:36:01.320885Z",
"structure_string": "H4 C4 S6 N4 O12 F12\n1.0\n4.498876 2.735359 -0.397730\n-4.498876 2.735359 0.397730\n-0.030231 0.000000 20.831472\nH C S N O F\n4 4 6 4 12 12\ndirect\n0.042209 0.410658 0.798560 H\n0.410658 0.042209 0.701440 H\n0.957791 0.589342 0.201440 H\n0.589342 0.957791 0.298560 H\n0.320340 0.227701 0.930702 C\n0.227702 0.320340 0.569298 C\n0.679660 0.772299 0.069298 C\n0.772299 0.679660 0.430702 C\n0.568808 0.568808 0.250000 S\n0.431192 0.431192 0.750000 S\n0.951663 0.899791 0.357099 S\n0.048337 0.100209 0.642901 S\n0.100209 0.048337 0.857099 S\n0.899791 0.951663 0.142901 S\n0.179032 0.319106 0.803438 N\n0.319106 0.179032 0.696562 N\n0.820968 0.680895 0.196562 N\n0.680895 0.820968 0.303438 N\n0.128830 0.785268 0.337121 O\n0.571377 0.319244 0.280272 O\n0.319244 0.571377 0.219728 O\n0.428623 0.680756 0.719728 O\n0.680756 0.428623 0.780272 O\n0.785268 0.128830 0.162879 O\n0.190745 0.052525 0.127945 O\n0.214733 0.871170 0.837121 O\n0.052526 0.190745 0.372055 O\n0.947475 0.809255 0.627945 O\n0.809255 0.947475 0.872055 O\n0.871170 0.214732 0.662879 O\n0.346347 0.600402 0.579491 F\n0.600402 0.346346 0.920509 F\n0.976325 0.744369 0.478418 F\n0.744369 0.976325 0.021581 F\n0.023676 0.255631 0.521581 F\n0.570525 0.748540 0.446923 F\n0.748540 0.570524 0.053077 F\n0.429476 0.251460 0.553077 F\n0.251460 0.429476 0.946923 F\n0.399598 0.653654 0.079491 F\n0.255631 0.023676 0.978418 F\n0.653654 0.399598 0.420509 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 2.3337234784159016,
"density_atomic": 0.08192882032523653,
"volume": 512.6401165459323,
"volume_molar": 7.350454621577165,
"formula_full": "H4 C4 S6 N4 O12 F12",
"formula_reduced": "H2C2S3N2(OF)6",
"formula_anonymous": "A2B2C2D3E6F6",
"energy_above_hull": 2.775762342619048,
"spacegroup": 15
}
]
}