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{
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"results": [
{
"id": "jvasp-40657",
"created_at": "2022-09-04T14:37:57.820130Z",
"updated_at": "2022-09-04T14:37:57.820159Z",
"structure_string": "Li4 Mn2 Nb3 Cr3 O16\n1.0\n5.953223 -0.030623 0.043563\n-3.003128 5.201626 -0.000072\n0.074191 0.042702 9.844913\nLi Mn Nb Cr O\n4 2 3 3 16\ndirect\n0.315249 0.657646 0.901668 Li\n0.038764 0.019386 0.000722 Li\n0.021885 0.010945 0.492056 Li\n0.671912 0.335966 0.385987 Li\n0.316726 0.658373 0.485479 Mn\n0.670830 0.335415 0.006383 Mn\n0.664896 0.832455 0.213347 Nb\n0.812503 0.654305 0.714788 Nb\n0.812503 0.158229 0.714783 Nb\n0.326511 0.163268 0.713011 Cr\n0.179782 0.837350 0.215625 Cr\n0.179785 0.342448 0.215626 Cr\n0.333351 0.166676 0.108438 O\n0.855962 0.691063 0.101625 O\n0.650056 0.325039 0.596010 O\n0.496621 0.021038 0.832304 O\n0.496612 0.475627 0.832299 O\n0.667233 0.833627 0.593681 O\n0.492134 0.518073 0.334610 O\n0.044046 0.522038 0.329900 O\n0.150485 0.313564 0.603604 O\n-0.004011 -0.001984 0.820947 O\n0.013519 0.006775 0.312679 O\n0.339898 0.669950 0.102031 O\n0.954170 0.477105 0.840390 O\n0.150487 0.836940 0.603604 O\n0.492129 0.974083 0.334612 O\n0.855958 0.164907 0.101628 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
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"Cr",
"O"
],
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"density": 4.525610387201982,
"density_atomic": 0.0921252221312466,
"volume": 303.93413825488176,
"volume_molar": 6.5369077226435675,
"formula_full": "Li4 Mn2 Nb3 Cr3 O16",
"formula_reduced": "Li4Mn2Nb3Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
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{
"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,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P",
"density": 3.373858897514489,
"density_atomic": 0.09400599874958386,
"volume": 170.2019042701871,
"volume_molar": 6.4061239070944485,
"formula_full": "Li2 Cr2 P2 O8 F2",
"formula_reduced": "LiCrPO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 2.3066633978125,
"spacegroup": 2
},
{
"id": "jvasp-28934",
"created_at": "2022-09-04T14:37:53.091520Z",
"updated_at": "2022-09-04T14:37:53.091540Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.414943 -0.000000 0.000010\n-1.707472 2.957360 0.000133\n0.000109 0.001880 40.068021\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333367 0.666735 0.706208 Te\n0.666750 0.333500 0.420993 Te\n0.666699 0.333412 0.514471 Te\n0.333465 0.666932 0.612594 Te\n0.333405 0.666817 0.467815 Mo\n0.666654 0.333328 0.281744 Mo\n0.333196 0.666373 0.093956 W\n0.666721 0.333453 0.659541 W\n0.666539 0.333056 0.052956 Se\n0.666506 0.333006 0.135071 Se\n0.333325 0.666653 0.319140 S\n0.333372 0.666735 0.244258 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.3018743016963565,
"density_atomic": 0.029654847886015752,
"volume": 404.6555910900087,
"volume_molar": 20.307441073875285,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.4676408,
"spacegroup": 156
},
{
"id": "jvasp-46760",
"created_at": "2022-09-04T14:38:01.825728Z",
"updated_at": "2022-09-04T14:38:01.825758Z",
"structure_string": "Li4 Ti1 Mn3 P4 O16\n1.0\n0.000000 4.727147 -0.002155\n6.104367 0.000000 0.000000\n0.000000 -0.018212 -10.487832\nLi Ti Mn P O\n4 1 3 4 16\ndirect\n-0.000820 0.252269 0.996785 Li\n-0.000820 0.747732 0.996785 Li\n0.499458 0.748855 0.502437 Li\n0.499458 0.251145 0.502437 Li\n0.026575 0.000000 0.279065 Ti\n0.971645 0.500000 0.718678 Mn\n0.527549 0.500000 0.218813 Mn\n0.472042 0.000000 0.780983 Mn\n0.080918 0.500000 0.409124 P\n0.414060 0.500000 0.909248 P\n0.590580 0.000000 0.092528 P\n0.913566 0.000000 0.590222 P\n0.210857 0.702936 0.337744 O\n0.238135 0.000000 0.591794 O\n0.266594 0.000000 0.095482 O\n0.281052 0.297426 0.839703 O\n0.281052 0.702574 0.839703 O\n0.288570 0.500000 0.046313 O\n0.714603 0.000000 0.955864 O\n0.780438 0.202406 0.659600 O\n0.728302 0.200836 0.163352 O\n0.738714 0.500000 0.907383 O\n0.756691 0.500000 0.408031 O\n0.780438 0.797595 0.659600 O\n0.210857 0.297065 0.337744 O\n0.787821 0.000000 0.452801 O\n0.728302 0.799165 0.163352 O\n0.213374 0.500000 0.544429 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Ti",
"density": 3.403662430390956,
"density_atomic": 0.09251927521809793,
"volume": 302.6396384320448,
"volume_molar": 6.509066079261713,
"formula_full": "Li4 Ti1 Mn3 P4 O16",
"formula_reduced": "Li4TiMn3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
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"spacegroup": 6
},
{
"id": "jvasp-45756",
"created_at": "2022-09-04T14:38:04.058576Z",
"updated_at": "2022-09-04T14:38:04.058601Z",
"structure_string": "Na6 Zn2 P2 C2 O14\n1.0\n0.000000 5.139280 -0.006815\n6.585838 0.000000 0.000000\n0.000000 0.007519 -8.994083\nNa Zn P C O\n6 2 2 2 14\ndirect\n0.241643 0.750000 0.085209 Na\n0.752735 0.000717 0.257800 Na\n0.752735 0.499283 0.257800 Na\n0.247265 0.500717 0.742200 Na\n0.247265 -0.000717 0.742200 Na\n0.758357 0.250000 0.914791 Na\n0.223541 0.250000 0.364987 Zn\n0.776459 0.750000 0.635013 Zn\n0.708431 0.250000 0.585390 P\n0.291569 0.750000 0.414610 P\n0.259756 0.250000 0.064098 C\n0.740244 0.750000 0.935902 C\n0.541318 0.750000 0.846370 O\n0.786433 0.062413 0.680152 O\n0.786433 0.437587 0.680152 O\n0.406420 0.250000 0.563496 O\n0.161284 0.750000 0.569349 O\n0.838716 0.250000 0.430651 O\n0.704205 0.750000 0.078808 O\n0.213567 0.562413 0.319848 O\n0.213567 0.937587 0.319848 O\n0.458682 0.250000 0.153630 O\n0.026838 0.250000 0.119048 O\n0.973162 0.750000 0.880952 O\n0.593580 0.750000 0.436504 O\n0.295795 0.250000 0.921192 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Zn",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Zn",
"density": 3.156790125622078,
"density_atomic": 0.08540899567744795,
"volume": 304.41758264188604,
"volume_molar": 7.050944355724502,
"formula_full": "Na6 Zn2 P2 C2 O14",
"formula_reduced": "Na3ZnPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.938518261538463,
"spacegroup": 11
},
{
"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,
"nelements": 5,
"elements": [
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"Y",
"P",
"O",
"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-46796",
"created_at": "2022-09-04T14:38:04.293644Z",
"updated_at": "2022-09-04T14:38:04.293663Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.7959513589138454,
"density_atomic": 0.09608848878823696,
"volume": 270.5839203830094,
"volume_molar": 6.267286368996598,
"formula_full": "Li6 Cr2 P2 C2 O14",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 4
},
{
"id": "jvasp-45750",
"created_at": "2022-09-04T14:38:03.440113Z",
"updated_at": "2022-09-04T14:38:03.440138Z",
"structure_string": "Na4 Tb2 P2 C2 O14\n1.0\n0.000000 5.034325 -0.005768\n6.990519 0.000000 0.000000\n0.000000 -0.149542 -9.413625\nTb Na P C O\n2 4 2 2 14\ndirect\n0.771580 0.750000 0.377073 Tb\n0.228419 0.250000 0.622927 Tb\n0.234750 0.488079 0.207315 Na\n0.234750 0.011922 0.207315 Na\n0.765249 0.511922 0.792685 Na\n0.765249 0.988079 0.792685 Na\n0.697042 0.250000 0.410360 P\n0.302957 0.750000 0.589640 P\n0.733264 0.750000 0.083915 C\n0.266735 0.250000 0.916084 C\n0.470149 0.250000 0.828735 O\n0.180287 0.931416 0.654280 O\n0.180287 0.568584 0.654280 O\n0.750260 0.250000 0.575720 O\n0.610709 0.750000 0.608377 O\n0.389291 0.250000 0.391623 O\n0.965505 0.750000 0.148186 O\n0.819712 0.431416 0.345720 O\n0.819712 0.068584 0.345720 O\n0.529851 0.750000 0.171265 O\n0.034494 0.250000 0.851814 O\n0.297266 0.250000 0.049072 O\n0.249740 0.750000 0.424280 O\n0.702733 0.750000 0.950928 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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],
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"density": 3.6076762134938343,
"density_atomic": 0.07244289112078678,
"volume": 331.29544705751584,
"volume_molar": 8.312949230531201,
"formula_full": "Na4 Tb2 P2 C2 O14",
"formula_reduced": "Na2TbPCO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 11
},
{
"id": "jvasp-44763",
"created_at": "2022-09-04T14:38:04.785382Z",
"updated_at": "2022-09-04T14:38:04.785406Z",
"structure_string": "Li4 Mn3 Fe1 P4 O16\n1.0\n0.000000 4.733451 0.000152\n6.080743 0.000000 0.000000\n0.000000 -0.011694 -10.418954\nLi Mn Fe P O\n4 3 1 4 16\ndirect\n0.002613 0.249177 0.002352 Li\n0.002613 0.750822 0.002352 Li\n0.498138 0.750849 0.498570 Li\n0.498138 0.249151 0.498570 Li\n0.971081 0.500000 0.718753 Mn\n0.528322 0.500000 0.219152 Mn\n0.474530 0.000000 0.781251 Mn\n0.032142 0.000000 0.281552 Fe\n0.080734 0.500000 0.407704 P\n0.413165 0.500000 0.908903 P\n0.591002 0.000000 0.094225 P\n0.913495 0.000000 0.589077 P\n0.211523 0.703705 0.336458 O\n0.237417 0.000000 0.592386 O\n0.266688 0.000000 0.097016 O\n0.279610 0.297003 0.838693 O\n0.279610 0.702996 0.838693 O\n0.287518 0.500000 0.046672 O\n0.714092 0.000000 0.955823 O\n0.779354 0.202601 0.659513 O\n0.726849 0.202804 0.163778 O\n0.736991 0.500000 0.906392 O\n0.756860 0.500000 0.406938 O\n0.779354 0.797398 0.659513 O\n0.211523 0.296295 0.336458 O\n0.788237 0.000000 0.451013 O\n0.726849 0.797196 0.163778 O\n0.211554 0.500000 0.544412 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
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],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.4790722727086094,
"density_atomic": 0.09336828724106933,
"volume": 299.88769021441163,
"volume_molar": 6.449878152365934,
"formula_full": "Li4 Mn3 Fe1 P4 O16",
"formula_reduced": "Li4Mn3Fe(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 3.1031023294334976,
"spacegroup": 6
},
{
"id": "jvasp-44371",
"created_at": "2022-09-04T14:38:03.573374Z",
"updated_at": "2022-09-04T14:38:03.573396Z",
"structure_string": "Li4 Mn2 B2 P2 O14\n1.0\n0.000000 5.030195 0.043028\n6.167006 0.000000 0.000000\n0.000000 -0.538745 -8.526293\nLi Mn B P O\n4 2 2 2 14\ndirect\n0.764927 0.483204 0.199093 Li\n0.764927 0.016796 0.199093 Li\n0.235073 0.516797 0.800906 Li\n0.235073 0.983204 0.800906 Li\n0.211104 0.250000 0.331905 Mn\n0.788896 0.750001 0.668094 Mn\n0.265860 0.250000 0.057228 B\n0.734140 0.750001 0.942772 B\n0.274368 0.750001 0.428047 P\n0.725632 0.250000 0.571953 P\n0.530474 0.750001 0.817546 O\n0.813029 0.054970 0.676081 O\n0.813029 0.445030 0.676081 O\n0.138358 0.750001 0.583987 O\n0.419823 0.250000 0.531121 O\n0.580177 0.750001 0.468878 O\n0.022422 0.250000 0.131243 O\n0.186971 0.554970 0.323918 O\n0.186971 0.945031 0.323918 O\n0.469526 0.250000 0.182454 O\n0.977578 0.750001 0.868756 O\n0.701626 0.750001 0.094123 O\n0.861642 0.250000 0.416012 O\n0.298374 0.250000 0.905876 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
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],
"chemical_system": "B-Li-Mn-O-P",
"density": 2.7965384097604113,
"density_atomic": 0.09078761200400695,
"volume": 264.3532467727067,
"volume_molar": 6.633218593451065,
"formula_full": "Li4 Mn2 B2 P2 O14",
"formula_reduced": "Li2MnBPO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.8578999853927205,
"spacegroup": 11
},
{
"id": "jvasp-28607",
"created_at": "2022-09-04T14:38:03.183220Z",
"updated_at": "2022-09-04T14:38:03.183241Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.349654 -0.000000 -0.000001\n-1.674827 2.900893 0.000009\n-0.000006 0.000108 37.976645\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333350 0.666706 0.332005 Te\n0.333355 0.666711 0.231393 Te\n0.333284 0.666571 0.093956 Mo\n0.333311 0.666627 0.469763 W\n0.666689 0.333383 0.281809 W\n0.666690 0.333387 0.657498 W\n0.333358 0.666718 0.701501 Se\n0.666649 0.333301 0.425622 Se\n0.666647 0.333292 0.513831 Se\n0.333361 0.666727 0.613410 Se\n0.666645 0.333291 0.054057 S\n0.666641 0.333283 0.133901 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"W",
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"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.771679899714539,
"density_atomic": 0.03251868625223662,
"volume": 369.0185977047165,
"volume_molar": 18.519016153630133,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
},
{
"id": "jvasp-42191",
"created_at": "2022-09-04T14:38:04.073028Z",
"updated_at": "2022-09-04T14:38:04.073056Z",
"structure_string": "Li3 Fe1 P2 H1 O8\n1.0\n4.965031 0.102003 0.044149\n-2.002752 4.621724 0.000074\n-0.008986 -0.094976 6.170356\nLi Fe P H O\n3 1 2 1 8\ndirect\n0.622271 0.221007 0.755393 Li\n-0.000001 -0.000000 0.500000 Li\n0.377727 0.778991 0.244607 Li\n0.000000 0.000000 0.000000 Fe\n0.640166 0.360423 0.245810 P\n0.359832 0.639575 0.754190 P\n-0.000001 0.499999 0.500000 H\n0.760866 0.249437 0.049176 O\n0.782202 0.294793 0.457685 O\n0.308308 0.191277 0.262661 O\n0.275675 0.310744 0.762128 O\n0.724323 0.689254 0.237872 O\n0.691691 0.808720 0.737339 O\n0.217796 0.705205 0.542316 O\n0.239133 0.750561 0.950824 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 3.110633724595948,
"density_atomic": 0.10499645578975851,
"volume": 142.86196507466417,
"volume_molar": 5.735565752865545,
"formula_full": "Li3 Fe1 P2 H1 O8",
"formula_reduced": "Li3FeP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 2.6184589666666667,
"spacegroup": 2
}
]
}