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{
"id": "jvasp-46728",
"created_at": "2022-09-04T14:36:13.317789Z",
"updated_at": "2022-09-04T14:36:13.317824Z",
"structure_string": "Li4 Mn3 Sb1 P4 O16\n1.0\n0.000000 4.741148 0.112594\n6.192952 0.000000 0.000000\n0.000000 -0.521391 -11.058572\nLi Mn Sb P O\n4 3 1 4 16\ndirect\n0.018137 0.256619 0.987636 Li\n0.018137 0.743380 0.987636 Li\n0.463791 0.759581 0.519720 Li\n0.463791 0.240419 0.519720 Li\n0.015566 0.000000 0.724391 Mn\n0.527797 0.000000 0.191286 Mn\n0.524086 0.500000 0.788514 Mn\n0.968914 0.500000 0.289736 Sb\n0.902980 0.000000 0.426285 P\n0.599700 0.000000 0.901783 P\n0.443454 0.500000 0.069954 P\n0.051025 0.500000 0.608986 P\n0.772539 0.806439 0.348666 O\n0.727506 0.500000 0.607239 O\n0.765254 0.500000 0.059256 O\n0.720933 0.198971 0.834595 O\n0.720933 0.801028 0.834595 O\n0.748924 0.000000 0.032050 O\n0.283331 0.500000 0.941210 O\n0.194148 0.299565 0.672991 O\n0.337444 0.291527 0.133344 O\n0.276385 0.000000 0.898396 O\n0.223947 0.000000 0.438321 O\n0.194148 0.700434 0.672991 O\n0.772539 0.193561 0.348666 O\n0.158836 0.500000 0.478391 O\n0.337444 0.708473 0.133344 O\n0.768314 0.000000 0.550306 O\n",
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"volume": 324.3349351539265,
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"formula_full": "Li4 Mn3 Sb1 P4 O16",
"formula_reduced": "Li4Mn3Sb(PO4)4",
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{
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"created_at": "2022-09-04T14:37:33.804864Z",
"updated_at": "2022-09-04T14:37:33.804884Z",
"structure_string": "Li4 V4 S10\n1.0\n4.947913 3.100704 -0.425542\n-4.947913 3.100704 0.425542\n-3.898726 0.000000 10.904935\nLi V S\n4 4 10\ndirect\n0.185675 0.565580 0.680848 Li\n0.434418 0.814324 0.180848 Li\n0.565580 0.185675 0.819153 Li\n0.814324 0.434418 0.319152 Li\n0.759476 0.940448 0.552864 V\n0.940447 0.759476 0.947136 V\n0.059551 0.240523 0.052864 V\n0.240523 0.059551 0.447136 V\n0.975273 0.806012 0.142611 S\n0.339200 0.339200 0.250000 S\n0.806012 0.975273 0.357389 S\n0.193987 0.024726 0.642611 S\n0.297471 0.703971 0.966285 S\n0.024726 0.193987 0.857390 S\n0.296028 0.702527 0.466285 S\n0.703971 0.297471 0.533716 S\n0.660798 0.660799 0.750000 S\n0.702527 0.296028 0.033715 S\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.05550095519531478,
"volume": 324.3187425631821,
"volume_molar": 10.850517326787147,
"formula_full": "Li4 V4 S10",
"formula_reduced": "Li2V2S5",
"formula_anonymous": "A2B2C5",
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"spacegroup": 15
},
{
"id": "jvasp-44599",
"created_at": "2022-09-04T14:38:33.914847Z",
"updated_at": "2022-09-04T14:38:33.914878Z",
"structure_string": "Na6 Mn2 B2 S2 O14\n1.0\n0.000000 5.257519 0.014281\n6.840676 0.000000 0.000000\n0.000000 -0.089328 -9.017011\nNa Mn B S O\n6 2 2 2 14\ndirect\n0.250479 0.750000 0.064755 Na\n0.761943 0.008286 0.238111 Na\n0.761943 0.491714 0.238111 Na\n0.238056 0.508286 0.761889 Na\n0.238056 0.991715 0.761889 Na\n0.749521 0.250000 0.935245 Na\n0.242781 0.250000 0.337342 Mn\n0.757219 0.750000 0.662658 Mn\n0.732810 0.750000 0.938639 B\n0.267190 0.250000 0.061361 B\n0.289606 0.750000 0.417351 S\n0.710394 0.250000 0.582649 S\n0.519659 0.750000 0.842264 O\n0.786329 0.075403 0.670587 O\n0.786329 0.424597 0.670587 O\n0.427536 0.250000 0.558807 O\n0.163926 0.750000 0.563720 O\n0.836074 0.250000 0.436280 O\n0.710485 0.750000 0.088579 O\n0.213671 0.575403 0.329413 O\n0.213671 0.924598 0.329413 O\n0.480341 0.250000 0.157736 O\n0.034131 0.250000 0.134674 O\n0.965869 0.750000 0.865326 O\n0.572463 0.750000 0.441193 O\n0.289515 0.250000 0.911421 O\n",
"nsites": 26,
"nelements": 5,
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],
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"density_atomic": 0.08017566361454483,
"volume": 324.28793012551114,
"volume_molar": 7.511182930711049,
"formula_full": "Na6 Mn2 B2 S2 O14",
"formula_reduced": "Na3MnBSO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 11
},
{
"id": "jvasp-51555",
"created_at": "2022-09-04T14:37:41.208876Z",
"updated_at": "2022-09-04T14:37:41.208896Z",
"structure_string": "Si6 O12\n1.0\n5.285219 0.000000 -0.000000\n0.000000 7.461275 0.000000\n0.000000 0.000000 8.223411\nSi O\n6 12\ndirect\n0.250000 0.213679 0.104086 Si\n0.750000 0.786321 0.895914 Si\n0.750000 0.213679 0.895914 Si\n0.250000 0.786321 0.104086 Si\n0.250000 0.500000 0.387231 Si\n0.750000 0.500000 0.612769 Si\n0.250000 0.679502 0.275192 O\n0.750000 0.320498 0.724808 O\n0.750000 0.679502 0.724808 O\n0.250000 0.320498 0.275192 O\n0.750000 0.000000 0.857465 O\n0.000000 0.731812 0.000000 O\n0.500000 0.268189 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.731812 0.000000 O\n0.000000 0.268189 0.000000 O\n0.250000 0.000000 0.142535 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 18,
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"density": 1.8460069109094057,
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"volume": 324.2858740658662,
"volume_molar": 10.849417667245998,
"formula_full": "Si6 O12",
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"spacegroup": 51
},
{
"id": "jvasp-30674",
"created_at": "2022-09-04T14:38:31.295590Z",
"updated_at": "2022-09-04T14:38:31.295600Z",
"structure_string": "Zn2 Sn8 O12\n1.0\n3.121387 -0.000000 -0.000000\n-1.560693 6.197230 0.000000\n-0.000000 0.000000 16.757347\nZn Sn O\n2 8 12\ndirect\n0.660582 0.321162 0.750000 Zn\n0.339420 0.678838 0.250000 Zn\n0.872689 0.745378 0.041691 Sn\n0.411003 0.822001 0.665575 Sn\n0.127311 0.254621 0.958309 Sn\n0.588999 0.177999 0.334426 Sn\n0.872689 0.745378 0.458309 Sn\n0.127311 0.254621 0.541691 Sn\n0.588999 0.177999 0.165574 Sn\n0.411003 0.822001 0.834425 Sn\n0.839311 0.678621 0.604393 O\n0.160690 0.321380 0.395607 O\n0.160690 0.321380 0.104393 O\n0.839311 0.678621 0.895607 O\n0.044543 0.089086 0.658871 O\n0.500000 0.000000 0.500000 O\n0.955459 0.910914 0.158871 O\n0.044543 0.089086 0.841130 O\n0.500000 0.000000 0.000000 O\n0.252272 0.504544 0.750000 O\n0.955459 0.910914 0.341129 O\n0.747728 0.495455 0.250000 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "O-Sn-Zn",
"density": 6.518583813268176,
"density_atomic": 0.06786911500219402,
"volume": 324.15333542051934,
"volume_molar": 8.87316824420846,
"formula_full": "Zn2 Sn8 O12",
"formula_reduced": "Zn(Sn2O3)2",
"formula_anonymous": "AB4C6",
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"spacegroup": 63
},
{
"id": "jvasp-104538",
"created_at": "2022-09-04T14:36:47.690446Z",
"updated_at": "2022-09-04T14:36:47.690473Z",
"structure_string": "Rb2 Li1 Tl1 Br6\n1.0\n6.677314 -0.000000 3.855149\n2.225771 6.295432 3.855149\n-0.000000 -0.000000 7.710298\nRb Li Tl Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.745836 0.254163 0.254164 Br\n0.254163 0.254163 0.745837 Br\n0.254163 0.745836 0.745837 Br\n0.254163 0.745836 0.254164 Br\n0.745836 0.254163 0.745837 Br\n0.745836 0.745836 0.254164 Br\n",
"nsites": 10,
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"elements": [
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"Tl",
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],
"chemical_system": "Br-Li-Rb-Tl",
"density": 4.41467335834139,
"density_atomic": 0.030853291308496365,
"volume": 324.1145296303025,
"volume_molar": 19.518633197948724,
"formula_full": "Rb2 Li1 Tl1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-44565",
"created_at": "2022-09-04T14:37:26.987197Z",
"updated_at": "2022-09-04T14:37:26.987217Z",
"structure_string": "Na6 Si2 Sn2 B2 O14\n1.0\n0.000000 5.312196 0.025075\n6.732075 0.000000 0.000000\n0.000000 -0.213732 -9.063416\nNa Si Sn B O\n6 2 2 2 14\ndirect\n0.232558 0.750001 0.080950 Na\n0.746623 0.993223 0.248139 Na\n0.746623 0.506778 0.248139 Na\n0.253378 0.493222 0.751862 Na\n0.253378 0.006778 0.751862 Na\n0.767443 0.250000 0.919051 Na\n0.283744 0.750001 0.423884 Si\n0.716257 0.250000 0.576117 Si\n0.783571 0.750001 0.659816 Sn\n0.216430 0.250000 0.340185 Sn\n0.279573 0.250000 0.060070 B\n0.720428 0.750001 0.939931 B\n0.523512 0.750001 0.830009 O\n0.794293 0.058477 0.679888 O\n0.794293 0.441523 0.679888 O\n0.406545 0.250000 0.541440 O\n0.143225 0.750001 0.582204 O\n0.856776 0.250000 0.417797 O\n0.678574 0.750001 0.084944 O\n0.205708 0.558477 0.320113 O\n0.205708 0.941524 0.320113 O\n0.476489 0.250000 0.169992 O\n0.040414 0.250000 0.123705 O\n0.959587 0.750001 0.876296 O\n0.593456 0.750001 0.458561 O\n0.321427 0.250000 0.915057 O\n",
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],
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"density_atomic": 0.08022444899566061,
"volume": 324.09072702271044,
"volume_molar": 7.506615296698069,
"formula_full": "Na6 Si2 Sn2 B2 O14",
"formula_reduced": "Na3SiSnBO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 11
},
{
"id": "jvasp-119428",
"created_at": "2022-09-04T14:38:52.794438Z",
"updated_at": "2022-09-04T14:38:52.794464Z",
"structure_string": "Zn8 I4 N4\n1.0\n6.312158 -0.000000 0.000000\n0.000000 6.419235 0.000000\n-0.000000 -0.000000 7.997911\nZn I N\n8 4 4\ndirect\n0.250000 0.651622 0.697014 Zn\n0.250000 0.151623 0.802986 Zn\n0.750000 0.348377 0.302986 Zn\n0.750000 0.848377 0.197014 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.250000 0.418429 0.381539 I\n0.250000 0.918429 0.118461 I\n0.750000 0.581570 0.618461 I\n0.750000 0.081571 0.881538 I\n0.250000 0.441552 0.873518 N\n0.250000 0.941552 0.626482 N\n0.750000 0.558447 0.126482 N\n0.750000 0.058447 0.373518 N\n",
"nsites": 16,
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],
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"density": 5.5693902200772145,
"density_atomic": 0.049372177251728905,
"volume": 324.069159810847,
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"formula_full": "Zn8 I4 N4",
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"spacegroup": 62
},
{
"id": "jvasp-32414",
"created_at": "2022-09-04T14:38:06.006231Z",
"updated_at": "2022-09-04T14:38:06.006261Z",
"structure_string": "Si2 C2 Cl6 F6\n1.0\n6.082369 0.000704 0.225776\n0.210028 7.214111 1.662867\n-0.002320 0.090601 7.405702\nSi C Cl F\n2 2 6 6\ndirect\n0.677121 0.810614 0.810615 Si\n0.322880 0.189385 0.189386 Si\n0.249817 0.353217 0.353217 C\n0.750183 0.646782 0.646784 C\n0.344213 0.832378 0.832379 Cl\n0.191266 0.307303 0.940023 Cl\n0.808735 0.692696 0.059977 Cl\n0.808735 0.059976 0.692697 Cl\n0.655787 0.167621 0.167622 Cl\n0.191266 0.940023 0.307304 Cl\n0.669023 0.473622 0.713946 F\n0.669023 0.713945 0.473623 F\n0.026346 0.374774 0.374774 F\n0.330978 0.286054 0.526378 F\n0.973655 0.625226 0.625227 F\n0.330978 0.526377 0.286055 F\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.049375923736166595,
"volume": 324.04457049743075,
"volume_molar": 12.196512600307946,
"formula_full": "Si2 C2 Cl6 F6",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 12
},
{
"id": "jvasp-52141",
"created_at": "2022-09-04T14:37:13.683237Z",
"updated_at": "2022-09-04T14:37:13.683248Z",
"structure_string": "Sr2 Ce4 S8\n1.0\n7.494740 0.001454 -0.001609\n-2.496876 7.065049 0.001627\n-2.500247 -3.532308 6.119045\nSr Ce S\n2 4 8\ndirect\n0.125007 0.750000 0.874998 Sr\n0.374996 0.250000 0.625008 Sr\n0.249989 0.626377 0.376379 Ce\n0.623617 0.373616 0.250011 Ce\n0.750010 0.873616 0.123618 Ce\n0.876378 0.126377 0.749990 Ce\n0.990301 0.846834 0.491371 S\n0.991370 0.346833 0.490302 S\n0.508642 0.998951 0.355485 S\n0.143448 0.153158 0.144530 S\n0.356538 0.501064 0.009687 S\n0.509686 0.001064 0.856539 S\n0.644529 0.653158 0.643449 S\n0.855484 0.498951 0.008642 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.084790270244096,
"density_atomic": 0.04320582031305295,
"volume": 324.0304176280261,
"volume_molar": 13.938262753411133,
"formula_full": "Sr2 Ce4 S8",
"formula_reduced": "Sr(CeS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "jvasp-104526",
"created_at": "2022-09-04T14:37:13.053844Z",
"updated_at": "2022-09-04T14:37:13.053860Z",
"structure_string": "Rb2 La1 Au1 Cl6\n1.0\n6.676731 -0.000000 3.854813\n2.225577 6.294883 3.854813\n-0.000000 -0.000000 7.709625\nRb La Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Au\n0.747930 0.252070 0.252070 Cl\n0.252070 0.252070 0.747930 Cl\n0.252070 0.747930 0.747930 Cl\n0.252070 0.747930 0.252070 Cl\n0.747930 0.252070 0.747930 Cl\n0.747930 0.747930 0.252070 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.03086137018748102,
"volume": 324.0296830390415,
"volume_molar": 19.513523616792927,
"formula_full": "Rb2 La1 Au1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-116851",
"created_at": "2022-09-04T14:38:51.929086Z",
"updated_at": "2022-09-04T14:38:51.929107Z",
"structure_string": "Sr6 W2 O12\n1.0\n6.868896 -0.014724 -0.207297\n-0.213204 6.865603 -0.207297\n-0.014304 -0.014724 6.872009\nSr W O\n6 2 12\ndirect\n0.064705 0.253756 0.563629 Sr\n0.436372 0.935295 0.746244 Sr\n0.746245 0.436372 0.935295 Sr\n0.253756 0.563629 0.064705 Sr\n0.563629 0.064705 0.253756 Sr\n0.935296 0.746245 0.436371 Sr\n0.500001 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.546657 0.426270 0.228943 O\n0.270698 0.941724 0.068376 O\n0.771058 0.453344 0.573730 O\n0.573732 0.771057 0.453343 O\n0.426270 0.228944 0.546656 O\n0.058277 0.931623 0.729302 O\n0.729303 0.058277 0.931623 O\n0.453345 0.573731 0.771056 O\n0.941724 0.068378 0.270697 O\n0.068378 0.270698 0.941724 O\n0.228944 0.546657 0.426269 O\n0.931624 0.729303 0.058276 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-Sr-W",
"density": 5.562524178551384,
"density_atomic": 0.06172567865885255,
"volume": 324.01425848286965,
"volume_molar": 9.756297364154324,
"formula_full": "Sr6 W2 O12",
"formula_reduced": "Sr3WO6",
"formula_anonymous": "AB3C6",
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"spacegroup": 148
}
]
}