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{
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{
"id": "jvasp-58266",
"created_at": "2022-09-04T14:37:17.326586Z",
"updated_at": "2022-09-04T14:37:17.326605Z",
"structure_string": "Na2 Er2 P2 O8 F2\n1.0\n5.495460 0.003129 1.245911\n1.160302 5.371572 1.245911\n0.002741 0.002214 6.460225\nNa Er P O F\n2 2 2 8 2\ndirect\n0.705374 0.294626 0.500000 Na\n0.294626 0.705373 0.500000 Na\n0.283181 0.283181 0.116763 Er\n0.716819 0.716818 0.883238 Er\n0.846945 0.846945 0.276127 P\n0.153054 0.153054 0.723874 P\n0.983300 0.628966 0.153289 O\n0.371034 0.016699 0.846712 O\n0.020359 0.020359 0.271913 O\n0.979641 0.979640 0.728087 O\n0.741957 0.741956 0.510425 O\n0.258043 0.258043 0.489575 O\n0.016699 0.371034 0.846712 O\n0.628965 0.983300 0.153289 O\n0.519316 0.519315 0.189275 F\n0.480684 0.480684 0.810726 F\n",
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{
"id": "jvasp-49860",
"created_at": "2022-09-04T14:37:08.565879Z",
"updated_at": "2022-09-04T14:37:08.565891Z",
"structure_string": "Ba2 Be2 P2 O8 F2\n1.0\n4.896151 0.006448 -0.000967\n-0.003463 4.896649 -0.002405\n-2.410667 -2.412979 8.452581\nBa Be P O F\n2 2 2 8 2\ndirect\n0.003538 0.003057 0.000425 Ba\n0.752651 0.254037 0.500477 Ba\n0.167089 0.652714 0.336086 Be\n0.402346 0.417696 0.836080 Be\n0.582915 0.561341 0.165385 P\n0.310993 0.833538 0.665389 P\n0.838290 0.736319 0.298695 O\n0.604740 0.604636 0.005540 O\n0.996339 0.834312 0.659305 O\n0.303784 0.684219 0.196837 O\n0.354126 0.855218 0.505487 O\n0.583725 0.246680 0.159228 O\n0.434017 0.554537 0.696918 O\n0.486031 0.088976 0.798606 O\n0.175502 0.334650 0.347444 F\n0.084207 0.425989 0.847351 F\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.07896993131828582,
"volume": 202.60876175151404,
"volume_molar": 7.62586551548076,
"formula_full": "Ba2 Be2 P2 O8 F2",
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"formula_anonymous": "ABCDE4",
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"spacegroup": 9
},
{
"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",
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"spacegroup": 15
},
{
"id": "jvasp-36725",
"created_at": "2022-09-04T14:38:06.430017Z",
"updated_at": "2022-09-04T14:38:06.430045Z",
"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.581167 0.014934\n7.470569 0.000000 0.000000\n0.000000 -2.703286 -4.941661\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.356836 0.765507 0.721274 K\n0.643164 0.265507 0.278727 K\n0.995009 0.513349 0.006024 Ca\n0.004991 0.013349 0.993977 Ca\n0.679058 0.755268 0.372354 Si\n0.320942 0.255268 0.627647 Si\n0.963881 0.998239 0.464548 H\n0.036119 0.498239 0.535453 H\n0.344797 0.764360 0.212898 O\n0.655203 0.264360 0.787103 O\n0.812503 0.759739 0.703952 O\n0.187497 0.259739 0.296049 O\n0.804612 0.588168 0.277045 O\n0.195388 0.088168 0.722956 O\n0.810843 0.938370 0.291403 O\n0.189157 0.438370 0.708598 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Ca-H-K-O-Si",
"density": 2.7807795540926756,
"density_atomic": 0.07776863985042445,
"volume": 205.73845743957258,
"volume_molar": 7.743662190289846,
"formula_full": "K2 Ca2 Si2 H2 O8",
"formula_reduced": "KCaSiHO4",
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{
"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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"H",
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],
"chemical_system": "Ba-H-O-Rb-Si",
"density": 4.068471027484291,
"density_atomic": 0.06205002468982901,
"volume": 257.85646468280385,
"volume_molar": 9.705299538723835,
"formula_full": "Rb2 Ba2 Si2 H2 O8",
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"formula_anonymous": "ABCDE4",
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"spacegroup": 4
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{
"id": "jvasp-95994",
"created_at": "2022-09-04T14:35:58.564642Z",
"updated_at": "2022-09-04T14:35:58.564657Z",
"structure_string": "Ca4 Be4 P4 O16 F4\n1.0\n4.752510 0.000000 -0.052319\n0.000000 7.713565 0.000000\n-0.089250 0.000000 9.788041\nCa Be P O F\n4 4 4 16 4\ndirect\n0.004209 0.888042 0.670276 Ca\n0.995791 0.111958 0.329724 Ca\n0.004209 0.611959 0.170276 Ca\n0.995791 0.388042 0.829724 Ca\n0.452840 0.914336 0.161513 Be\n0.547160 0.414335 0.338487 Be\n0.547160 0.085665 0.838487 Be\n0.452840 0.585665 0.661513 Be\n0.476142 0.228398 0.581222 P\n0.523858 0.728398 0.918778 P\n0.476142 0.271602 0.081222 P\n0.523858 0.771603 0.418778 P\n0.338065 0.109196 0.146510 O\n0.316554 0.845796 0.306665 O\n0.683446 0.154205 0.693335 O\n0.653359 0.217772 0.956814 O\n0.653359 0.282228 0.456814 O\n0.346641 0.782229 0.043186 O\n0.246879 0.099731 0.539141 O\n0.753121 0.599732 0.960859 O\n0.661935 0.609197 0.353490 O\n0.316554 0.654205 0.806665 O\n0.346641 0.717772 0.543186 O\n0.683445 0.345796 0.193335 O\n0.661935 0.890804 0.853490 O\n0.338065 0.390804 0.646510 O\n0.246879 0.400269 0.039141 O\n0.753121 0.900269 0.460859 O\n0.214473 0.407322 0.326184 F\n0.214473 0.092678 0.826184 F\n0.785527 0.592679 0.673816 F\n0.785527 0.907322 0.173816 F\n",
"nsites": 32,
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],
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"density_atomic": 0.0891907082067758,
"volume": 358.78176822873314,
"volume_molar": 6.751982219984771,
"formula_full": "Ca4 Be4 P4 O16 F4",
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"formula_anonymous": "ABCDE4",
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"spacegroup": 14
},
{
"id": "jvasp-34639",
"created_at": "2022-09-04T14:36:46.879128Z",
"updated_at": "2022-09-04T14:36:46.879152Z",
"structure_string": "Ca2 Bi2 C2 O8 F2\n1.0\n3.449565 0.000000 0.000000\n0.000000 4.539477 0.000000\n0.000000 0.000000 13.196274\nCa Bi C O F\n2 2 2 8 2\ndirect\n0.500001 0.500000 0.594088 Ca\n0.000000 0.000000 0.405911 Ca\n0.000000 0.000000 0.098188 Bi\n0.500001 0.500000 0.901812 Bi\n0.000000 0.000000 0.737609 C\n0.500001 0.500000 0.262391 C\n0.500001 0.744720 0.309154 O\n0.000000 0.755281 0.690846 O\n0.000000 0.000000 0.837814 O\n0.500001 0.500000 0.162186 O\n0.500001 0.255280 0.309154 O\n0.000000 0.244720 0.690846 O\n0.500001 0.000000 0.993474 O\n0.000000 0.500000 0.006525 O\n0.500001 0.000000 0.521465 F\n0.000000 0.500000 0.478535 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Bi-C-Ca-F-O",
"density": 5.529657627361574,
"density_atomic": 0.07742808273986429,
"volume": 206.64337064570384,
"volume_molar": 7.777721657183004,
"formula_full": "Ca2 Bi2 C2 O8 F2",
"formula_reduced": "CaBiCO4F",
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"energy_above_hull": 2.0589473753125,
"spacegroup": 59
},
{
"id": "jvasp-12687",
"created_at": "2022-09-04T14:37:56.771674Z",
"updated_at": "2022-09-04T14:37:56.771693Z",
"structure_string": "Li2 Cr2 P2 O8 F2\n1.0\n5.133056 -0.015572 -0.003959\n-0.761002 5.239473 0.001751\n-2.262875 -2.437561 6.332492\nLi Cr P O F\n2 2 2 8 2\ndirect\n0.269199 0.618530 0.195925 Li\n0.730801 0.381470 0.804074 Li\n0.000000 0.000000 0.000000 Cr\n-0.000001 -0.000000 0.500000 Cr\n0.320611 0.641605 0.761541 P\n0.679389 0.358395 0.238459 P\n0.312813 0.337440 0.658610 O\n0.687187 0.662559 0.341389 O\n0.370704 0.236501 0.073393 O\n0.748457 0.217506 0.400215 O\n0.629296 0.763498 0.926606 O\n0.251543 0.782493 0.599784 O\n0.111137 0.660397 0.881569 O\n0.888862 0.339603 0.118431 O\n0.132340 0.938006 0.265902 F\n0.867660 0.061993 0.734098 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.373858897514489,
"density_atomic": 0.09400599874958386,
"volume": 170.2019042701871,
"volume_molar": 6.4061239070944485,
"formula_full": "Li2 Cr2 P2 O8 F2",
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"spacegroup": 2
},
{
"id": "jvasp-120485",
"created_at": "2022-09-04T14:38:50.959599Z",
"updated_at": "2022-09-04T14:38:50.959623Z",
"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
"nsites": 16,
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"density": 3.2280007179645334,
"density_atomic": 0.08719561900543539,
"volume": 183.49545748396636,
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"formula_full": "Ca2 Mg2 P2 O8 F2",
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"spacegroup": 15
},
{
"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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],
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"density_atomic": 0.0395571591312357,
"volume": 202.23899227593733,
"volume_molar": 15.223895983078092,
"formula_full": "In1 Ga1 Cu1 Ag1 Se4",
"formula_reduced": "InGaCuAgSe4",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 0.5203579339583333,
"spacegroup": 82
},
{
"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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],
"chemical_system": "Cu-F-Li-O-P",
"density": 3.5759443116670613,
"density_atomic": 0.09339788639954891,
"volume": 171.3100865211579,
"volume_molar": 6.447834091488697,
"formula_full": "Li2 Cu2 P2 O8 F2",
"formula_reduced": "LiCuPO4F",
"formula_anonymous": "ABCDE4",
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},
{
"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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],
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"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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}
]
}