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{
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{
"id": "jvasp-58340",
"created_at": "2022-09-04T14:37:43.208964Z",
"updated_at": "2022-09-04T14:37:43.208988Z",
"structure_string": "Ca2 Al2 Si2 O8 F2\n1.0\n5.203050 -0.005058 -1.359396\n-1.866489 4.856744 -1.359396\n-0.004400 -0.006398 6.976330\nCa Al Si O F\n2 2 2 8 2\ndirect\n0.835776 0.164223 0.249999 Ca\n0.164224 0.835775 0.749999 Ca\n0.500000 0.499999 0.499999 Al\n0.500000 0.499999 -0.000001 Al\n0.185402 0.814596 0.249999 Si\n0.814597 0.185402 0.749999 Si\n0.393380 0.804077 0.111218 O\n0.195922 0.606619 0.388781 O\n0.606619 0.195921 0.888781 O\n0.804078 0.393380 0.611218 O\n0.869206 0.739332 0.091362 O\n0.130794 0.260666 0.908636 O\n0.260667 0.130794 0.408636 O\n0.739332 0.869205 0.591362 O\n0.568453 0.431546 0.249999 F\n0.431546 0.568453 0.749999 F\n",
"nsites": 16,
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],
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"density_atomic": 0.09083961578453408,
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"formula_full": "Ca2 Al2 Si2 O8 F2",
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{
"id": "jvasp-58408",
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"updated_at": "2022-09-04T14:37:37.888423Z",
"structure_string": "Na2 Al2 P2 O8 F2\n1.0\n5.067300 -0.013886 -1.388030\n-1.711965 4.769371 -1.388030\n0.001402 0.001986 6.934571\nNa Al P O F\n2 2 2 8 2\ndirect\n0.332050 0.667952 0.750000 Na\n0.667951 0.332049 0.250000 Na\n-0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.682807 0.317193 0.750000 P\n0.317194 0.682807 0.250000 P\n0.304828 0.885769 0.122304 O\n0.114231 0.695173 0.377696 O\n0.238581 0.378923 0.096933 O\n0.621077 0.761419 0.403067 O\n0.761419 0.621077 0.903067 O\n0.378923 0.238581 0.596933 O\n0.695173 0.114231 0.877696 O\n0.885769 0.304827 0.622304 O\n0.929458 0.070541 0.250000 F\n0.070542 0.929459 0.750000 F\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09554708559444527,
"volume": 167.45670368129132,
"volume_molar": 6.302799004839666,
"formula_full": "Na2 Al2 P2 O8 F2",
"formula_reduced": "NaAlPO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 15
},
{
"id": "jvasp-36727",
"created_at": "2022-09-04T14:38:05.201616Z",
"updated_at": "2022-09-04T14:38:05.201643Z",
"structure_string": "Rb2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.940888 -0.024179\n8.175521 0.000000 0.000000\n0.000000 -2.849092 -5.297386\nRb Ba Si H O\n2 2 2 2 8\ndirect\n0.365541 0.229258 0.711683 Rb\n0.634461 0.729258 0.288318 Rb\n0.013470 0.484411 0.004912 Ba\n0.986531 0.984411 0.995089 Ba\n0.694809 0.245929 0.377653 Si\n0.305192 0.745928 0.622348 Si\n0.513292 0.009448 0.454748 H\n0.486709 0.509447 0.545253 H\n0.844463 0.241203 0.208919 O\n0.155538 0.741203 0.791082 O\n0.885914 0.236256 0.681703 O\n0.114088 0.736255 0.318298 O\n0.493011 0.399365 0.309684 O\n0.506990 0.899365 0.690317 O\n0.507795 0.071132 0.305247 O\n0.492206 0.571132 0.694754 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ba-H-O-Rb-Si",
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"density_atomic": 0.06205002468982901,
"volume": 257.85646468280385,
"volume_molar": 9.705299538723835,
"formula_full": "Rb2 Ba2 Si2 H2 O8",
"formula_reduced": "RbBaSiHO4",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.7496623212499998,
"spacegroup": 4
},
{
"id": "jvasp-36728",
"created_at": "2022-09-04T14:37:59.817276Z",
"updated_at": "2022-09-04T14:37:59.817306Z",
"structure_string": "K2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.850586 -0.003286\n8.093323 0.000000 0.000000\n0.000000 -2.888664 -5.259471\nK Ba Si H O\n2 2 2 2 8\ndirect\n0.372847 0.228962 0.701388 K\n0.627154 0.728961 0.298612 K\n0.016721 0.482768 -0.000126 Ba\n0.983281 0.982768 0.000127 Ba\n0.705056 0.246099 0.378065 Si\n0.294946 0.746099 0.621936 Si\n0.511395 0.009401 0.449690 H\n0.488607 0.509401 0.550310 H\n0.839000 0.245172 0.194283 O\n0.161002 0.745172 0.805717 O\n0.914965 0.229507 0.681296 O\n0.085037 0.729507 0.318704 O\n0.508712 0.404323 0.329673 O\n0.491290 0.904322 0.670327 O\n0.513171 0.070766 0.301185 O\n0.486831 0.570766 0.698815 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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],
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"density": 3.5930390609564267,
"density_atomic": 0.06422701343817709,
"volume": 249.11636309231625,
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"formula_full": "K2 Ba2 Si2 H2 O8",
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},
{
"id": "jvasp-58258",
"created_at": "2022-09-04T14:38:03.760695Z",
"updated_at": "2022-09-04T14:38:03.760705Z",
"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
"nsites": 16,
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"elements": [
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"F"
],
"chemical_system": "F-Na-O-P-Y",
"density": 3.848624150342518,
"density_atomic": 0.08209122058102634,
"volume": 194.9051297660698,
"volume_molar": 7.335913289358364,
"formula_full": "Na2 Y2 P2 O8 F2",
"formula_reduced": "NaYPO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 12
},
{
"id": "jvasp-36735",
"created_at": "2022-09-04T14:38:00.297274Z",
"updated_at": "2022-09-04T14:38:00.297284Z",
"structure_string": "Rb2 Sr2 Si2 H2 O8\n1.0\n0.000000 5.813139 -0.039090\n7.840167 0.000000 0.000000\n0.000000 -2.868135 -5.106850\nRb Sr Si H O\n2 2 2 2 8\ndirect\n0.359128 0.231445 0.718891 Rb\n0.640871 0.731445 0.281109 Rb\n0.010241 0.486746 0.006376 Sr\n0.989759 0.986746 0.993624 Sr\n0.687779 0.245461 0.374870 Si\n0.312220 0.745461 0.625130 Si\n0.507023 0.004609 0.461548 H\n0.492977 0.504609 0.538452 H\n0.853380 0.237713 0.214855 O\n0.146619 0.737713 0.785145 O\n0.876210 0.240896 0.692914 O\n0.123790 0.740896 0.307087 O\n0.474601 0.403032 0.286840 O\n0.525399 0.903032 0.713160 O\n0.489675 0.067100 0.299940 O\n0.510324 0.567100 0.700060 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "H-O-Rb-Si-Sr",
"density": 3.7837848092523254,
"density_atomic": 0.06848473675741251,
"volume": 233.62869973020995,
"volume_molar": 8.793405720944364,
"formula_full": "Rb2 Sr2 Si2 H2 O8",
"formula_reduced": "RbSrSiHO4",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.6986036137499998,
"spacegroup": 4
},
{
"id": "jvasp-34831",
"created_at": "2022-09-04T14:36:39.030777Z",
"updated_at": "2022-09-04T14:36:39.030809Z",
"structure_string": "Li2 Cu2 P2 O8 F2\n1.0\n5.194281 -0.015262 -0.012167\n-0.742099 5.135879 0.000317\n-2.350799 -2.124288 6.430416\nLi Cu P O F\n2 2 2 8 2\ndirect\n0.432169 0.075784 0.803086 Li\n0.567830 0.924216 0.196915 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.879273 0.543654 0.238063 P\n0.120726 0.456346 0.761938 P\n0.175460 0.310862 0.930751 O\n0.328928 0.355405 0.660230 O\n0.671072 0.644595 0.339770 O\n0.816314 0.353997 0.600122 O\n0.824540 0.689138 0.069249 O\n0.183685 0.646003 0.399878 O\n0.219258 0.772065 0.867949 O\n0.780742 0.227935 0.132052 O\n0.684693 0.895335 0.742497 F\n0.315307 0.104665 0.257504 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
"chemical_system": "Cu-F-Li-O-P",
"density": 3.5759443116670613,
"density_atomic": 0.09339788639954891,
"volume": 171.3100865211579,
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"formula_full": "Li2 Cu2 P2 O8 F2",
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},
{
"id": "jvasp-100383",
"created_at": "2022-09-04T14:36:38.455539Z",
"updated_at": "2022-09-04T14:36:38.455563Z",
"structure_string": "In1 Ga1 Cu1 Ag1 Se4\n1.0\n5.389000 -0.007490 -4.642840\n-1.137192 5.267653 -4.642840\n0.006054 0.007490 7.113173\nIn Ga Cu Ag Se\n1 1 1 1 4\ndirect\n0.500000 0.500000 -0.000000 In\n0.750000 0.250000 0.499999 Ga\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.499999 Ag\n0.654332 0.626654 0.529964 Se\n0.096689 0.124367 0.470034 Se\n0.875632 0.345667 0.972321 Se\n0.373346 0.903311 0.027678 Se\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ag-Cu-Ga-In-Se",
"density": 5.515959913567513,
"density_atomic": 0.0395571591312357,
"volume": 202.23899227593733,
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"formula_full": "In1 Ga1 Cu1 Ag1 Se4",
"formula_reduced": "InGaCuAgSe4",
"formula_anonymous": "ABCDE4",
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"spacegroup": 82
},
{
"id": "jvasp-51399",
"created_at": "2022-09-04T14:36:48.806576Z",
"updated_at": "2022-09-04T14:36:48.806607Z",
"structure_string": "Na2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.436955 -0.023080\n7.060032 0.000000 0.000000\n0.000000 -2.453215 -4.906570\nNa Ca Si H O\n2 2 2 2 8\ndirect\n0.364169 0.765371 0.746998 Na\n0.635829 0.265371 0.253002 Na\n0.996474 0.514206 0.006604 Ca\n0.003524 0.014206 0.993396 Ca\n0.656022 0.754908 0.374207 Si\n0.343976 0.254909 0.625793 Si\n0.964523 -0.000461 0.467610 H\n0.035475 0.499539 0.532390 H\n0.323358 0.763635 0.196851 O\n0.676640 0.263635 0.803149 O\n0.763638 0.761310 0.704848 O\n0.236360 0.261310 0.295152 O\n0.789250 0.572153 0.289323 O\n0.210748 0.072153 0.710677 O\n0.790648 0.951876 0.296242 O\n0.209350 0.451876 0.703757 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.7477953411489313,
"density_atomic": 0.08477324029856785,
"volume": 188.7388041750989,
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"formula_full": "Na2 Ca2 Si2 H2 O8",
"formula_reduced": "NaCaSiHO4",
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"spacegroup": 4
},
{
"id": "jvasp-10075",
"created_at": "2022-09-04T14:38:13.525105Z",
"updated_at": "2022-09-04T14:38:13.525146Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474670 -0.007016 -1.337521\n-1.966809 5.109180 -1.337521\n-0.012334 -0.017940 7.115142\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.167708 0.332292 0.250000 Ca\n0.832293 0.667707 0.750000 Ca\n0.500000 -0.000000 -0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.821166 0.678833 0.250000 As\n0.178834 0.321166 0.750000 As\n0.759716 0.381335 0.073932 O\n0.118664 0.740284 0.426068 O\n0.171143 0.099803 0.881166 O\n0.400197 0.328857 0.618833 O\n0.828857 0.900196 0.118833 O\n0.599803 0.671142 0.381167 O\n0.240284 0.618664 0.926068 O\n0.881336 0.259716 0.573932 O\n0.417973 0.082027 0.250000 F\n0.582027 0.917973 0.750000 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.7163431797545194,
"density_atomic": 0.08054082238741084,
"volume": 198.65702293227298,
"volume_molar": 7.477128469129349,
"formula_full": "Ca2 Mg2 As2 O8 F2",
"formula_reduced": "CaMgAsO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.1980019378125,
"spacegroup": 15
},
{
"id": "jvasp-96682",
"created_at": "2022-09-04T14:35:44.577903Z",
"updated_at": "2022-09-04T14:35:44.577925Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474204 -0.007128 -1.337167\n-1.966747 5.108705 -1.337167\n-0.012221 -0.017776 7.113759\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.835911 0.671225 0.750974 Ca\n0.171225 0.335912 0.250974 Ca\n0.503551 0.003569 0.000969 Mg\n0.503569 0.003551 0.500969 Mg\n0.824702 0.682427 0.250975 As\n0.182426 0.324703 0.750976 As\n0.243849 0.622178 0.927104 O\n0.603304 0.674702 0.382149 O\n0.832423 0.903837 0.119811 O\n0.763250 0.384948 0.074840 O\n0.174702 0.103304 0.882150 O\n0.403836 0.332423 0.619811 O\n0.122178 0.743849 0.427105 O\n0.884947 0.263250 0.574840 O\n0.421499 0.085621 0.250972 F\n0.585620 0.921499 0.750972 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.717712505468483,
"density_atomic": 0.08057049850013359,
"volume": 198.58385262409007,
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"formula_full": "Ca2 Mg2 As2 O8 F2",
"formula_reduced": "CaMgAsO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 15
},
{
"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,
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"elements": [
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],
"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",
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}
]
}