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{
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{
"id": "jvasp-48226",
"created_at": "2022-09-04T14:38:06.290528Z",
"updated_at": "2022-09-04T14:38:06.290546Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n0.000000 8.106321 0.085059\n5.283099 0.000000 0.000000\n0.000000 -2.207529 -7.977440\nLi Co Si O\n4 4 4 16\ndirect\n0.029714 0.841532 0.922148 Li\n0.496735 0.332599 0.718193 Li\n0.029714 0.158469 0.422148 Li\n0.496735 0.667401 0.218192 Li\n0.133839 0.332750 0.798310 Co\n0.626344 0.832609 0.607527 Co\n0.133839 0.667250 0.298310 Co\n0.626344 0.167391 0.107527 Co\n0.261700 0.168957 0.177431 Si\n0.752217 0.336984 0.486466 Si\n0.261700 0.831044 0.677431 Si\n0.752217 0.663016 0.986466 Si\n0.434634 0.313048 0.157382 O\n0.786023 0.214207 0.315046 O\n0.302064 0.870801 0.235557 O\n0.186222 0.320263 0.316367 O\n0.673127 0.624828 0.444580 O\n0.947879 0.316050 0.611834 O\n0.615549 0.176989 0.563022 O\n0.673127 0.375172 0.944580 O\n0.434634 0.686953 0.657382 O\n0.786023 0.785793 0.815046 O\n0.302064 0.129199 0.735557 O\n0.186222 0.679738 0.816367 O\n0.615549 0.823011 0.063022 O\n0.115152 0.174014 0.992340 O\n0.115152 0.825987 0.492340 O\n0.947879 0.683951 0.111834 O\n",
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],
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"density_atomic": 0.08219488607048725,
"volume": 340.6537965876399,
"volume_molar": 7.326661119568483,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
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{
"id": "jvasp-12384",
"created_at": "2022-09-04T14:38:06.285486Z",
"updated_at": "2022-09-04T14:38:06.285510Z",
"structure_string": "Rb4 Pb2 O6\n1.0\n6.117326 0.000000 0.000000\n0.000000 6.162082 -2.417757\n0.000000 -0.086343 6.618864\nRb Pb O\n4 2 6\ndirect\n0.267295 0.481573 0.807041 Rb\n0.767296 0.192959 0.518426 Rb\n0.767296 0.518427 0.192958 Rb\n0.267295 0.807042 0.481572 Rb\n0.741318 0.904442 0.904441 Pb\n0.241318 0.095558 0.095558 Pb\n0.659641 0.634280 0.634280 O\n0.159641 0.365720 0.365719 O\n0.002226 0.845319 0.107496 O\n0.502226 0.154681 0.892503 O\n0.002226 0.107497 0.845319 O\n0.502226 0.892503 0.154680 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Pb-Rb",
"density": 5.701394513715443,
"density_atomic": 0.048343408058808934,
"volume": 248.22412158866013,
"volume_molar": 12.457005001952217,
"formula_full": "Rb4 Pb2 O6",
"formula_reduced": "Rb2PbO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 36
},
{
"id": "jvasp-37915",
"created_at": "2022-09-04T14:38:06.284589Z",
"updated_at": "2022-09-04T14:38:06.284619Z",
"structure_string": "B2 C2\n1.0\n1.300592 -2.252692 0.000000\n1.300592 2.252692 -0.000000\n-0.000000 0.000000 4.647008\nB C\n2 2\ndirect\n0.333332 0.666666 0.019395 B\n0.666666 0.333332 0.519395 B\n0.333332 0.666666 0.355606 C\n0.666666 0.333332 0.855606 C\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "B-C",
"density": 2.783433016104886,
"density_atomic": 0.14689725502313705,
"volume": 27.229916579244314,
"volume_molar": 4.0995597630816745,
"formula_full": "B2 C2",
"formula_reduced": "BC",
"formula_anonymous": "AB",
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"spacegroup": 186
},
{
"id": "jvasp-9294",
"created_at": "2022-09-04T14:38:06.281042Z",
"updated_at": "2022-09-04T14:38:06.281069Z",
"structure_string": "Ba1 Zn1 Bi4 O8\n1.0\n3.120062 -5.404105 -0.000000\n3.120062 5.404105 -0.000000\n-0.000000 -0.000000 7.440155\nBa Zn Bi O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.716167 Bi\n0.666667 0.333333 0.716167 Bi\n0.333333 0.666667 0.283832 Bi\n0.666667 0.333333 0.283832 Bi\n0.274412 0.274412 0.694508 O\n0.725588 -0.000001 0.694508 O\n-0.000001 0.725588 0.694508 O\n0.725588 0.725588 0.305491 O\n-0.000000 0.274412 0.305491 O\n0.274412 -0.000000 0.305491 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
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"Zn",
"Bi",
"O"
],
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"density": 7.721323411393875,
"density_atomic": 0.05579933895855979,
"volume": 250.8990296533317,
"volume_molar": 10.79249480799841,
"formula_full": "Ba1 Zn1 Bi4 O8",
"formula_reduced": "BaZn(BiO2)4",
"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-40457",
"created_at": "2022-09-04T14:38:06.275244Z",
"updated_at": "2022-09-04T14:38:06.275266Z",
"structure_string": "Th1 Pb1 Au2\n1.0\n-0.000042 3.643378 3.643377\n3.643249 -0.000021 3.643355\n3.643245 3.643352 -0.000016\nTh Pb Au\n1 1 2\ndirect\n0.750002 0.750001 0.750000 Th\n0.250000 0.250000 0.250000 Pb\n0.500000 0.500002 0.500002 Au\n0.000003 0.999999 0.999998 Au\n",
"nsites": 4,
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"elements": [
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"Pb",
"Au"
],
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"density": 14.303902546308002,
"density_atomic": 0.04135530118551092,
"volume": 96.72278729290028,
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"formula_full": "Th1 Pb1 Au2",
"formula_reduced": "ThPbAu2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-38304",
"created_at": "2022-09-04T14:38:06.274561Z",
"updated_at": "2022-09-04T14:38:06.274576Z",
"structure_string": "Rb1 Ir1 O3\n1.0\n3.995892 -0.000000 0.000000\n-0.000000 3.995892 0.000000\n-0.000000 -0.000000 3.995892\nRb Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Ir",
"O"
],
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"density": 8.47623448015341,
"density_atomic": 0.07836619837677951,
"volume": 63.80301843864277,
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"formula_full": "Rb1 Ir1 O3",
"formula_reduced": "RbIrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.12526632,
"spacegroup": 221
},
{
"id": "jvasp-44667",
"created_at": "2022-09-04T14:38:06.268892Z",
"updated_at": "2022-09-04T14:38:06.268901Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n-0.020623 4.039537 4.039537\n4.039537 -0.020623 4.039537\n4.039537 4.039537 -0.020623\nLi Mn Fe O\n2 3 1 8\ndirect\n0.123681 0.123681 0.123681 Li\n0.876320 0.876320 0.876320 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.500001 0.500001 Fe\n0.261455 0.261455 0.261455 O\n0.712160 0.261579 0.261579 O\n0.261579 0.712160 0.261579 O\n0.261579 0.261579 0.712160 O\n0.738423 0.738423 0.287842 O\n0.738423 0.287842 0.738423 O\n0.287842 0.738423 0.738423 O\n0.738546 0.738546 0.738546 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"Fe",
"O"
],
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"density": 4.531716900794307,
"density_atomic": 0.10538775899160416,
"volume": 132.84275264943557,
"volume_molar": 5.714269681434028,
"formula_full": "Li2 Mn3 Fe1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-37875",
"created_at": "2022-09-04T14:38:06.267647Z",
"updated_at": "2022-09-04T14:38:06.267675Z",
"structure_string": "B1 Pb1 O3\n1.0\n3.562099 -0.000000 0.000000\n0.000000 3.562099 -0.000000\n0.000000 -0.000000 3.562099\nB Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 9.772997735534231,
"density_atomic": 0.11062468521932176,
"volume": 45.197868722402454,
"volume_molar": 5.443758549966178,
"formula_full": "B1 Pb1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-39644",
"created_at": "2022-09-04T14:38:06.263430Z",
"updated_at": "2022-09-04T14:38:06.263462Z",
"structure_string": "Sr4 Ga8 As8\n1.0\n0.000000 9.655814 -0.005161\n4.096967 0.000000 0.000000\n0.000000 -1.225777 -12.566352\nSr Ga As\n4 8 8\ndirect\n0.500000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.201350 0.500000 0.775876 Sr\n0.798649 0.500000 0.224124 Sr\n0.600379 0.000000 0.446399 Ga\n0.107858 0.000000 0.062587 Ga\n0.392874 0.500000 0.218849 Ga\n0.892141 0.000000 0.937413 Ga\n0.194447 0.500000 0.323650 Ga\n0.399620 0.000000 0.553601 Ga\n0.805552 0.500000 0.676350 Ga\n0.607125 0.500000 0.781151 Ga\n0.260631 0.500000 0.031431 As\n0.951361 0.000000 0.742365 As\n0.448766 0.000000 0.754854 As\n0.048639 0.000000 0.257635 As\n0.551233 0.000000 0.245146 As\n0.757926 0.500000 0.475218 As\n0.739368 0.500000 0.968569 As\n0.242073 0.500000 0.524781 As\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.035731975291529,
"density_atomic": 0.04022969828717156,
"volume": 497.14516517708006,
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"formula_full": "Sr4 Ga8 As8",
"formula_reduced": "Sr(GaAs)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 10
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{
"id": "jvasp-44675",
"created_at": "2022-09-04T14:38:06.262658Z",
"updated_at": "2022-09-04T14:38:06.262681Z",
"structure_string": "Li4 Mn2 Cr2 O8\n1.0\n-2.908803 2.874298 4.363274\n2.874298 -2.908803 4.363274\n2.896031 2.896031 -4.385765\nLi Mn Cr O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.775607 0.253750 0.992197 O\n0.239463 0.251275 0.972696 O\n0.746251 0.224394 0.507804 O\n0.748725 0.760538 0.527305 O\n0.251275 0.239462 0.472697 O\n0.760538 0.748725 0.027305 O\n0.253750 0.775606 0.492197 O\n0.224394 0.746251 0.007805 O\n",
"nsites": 16,
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],
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"density": 4.224888650423268,
"density_atomic": 0.11013412084460651,
"volume": 145.2774115532748,
"volume_molar": 5.468006385139194,
"formula_full": "Li4 Mn2 Cr2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 15
},
{
"id": "jvasp-14536",
"created_at": "2022-09-04T14:38:06.261251Z",
"updated_at": "2022-09-04T14:38:06.261287Z",
"structure_string": "Y1 Hg1\n1.0\n3.702380 0.000000 0.000000\n0.000000 3.702380 0.000000\n-0.000000 0.000000 3.702380\nY Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
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],
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"formula_full": "Y1 Hg1",
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{
"id": "jvasp-38002",
"created_at": "2022-09-04T14:38:06.259458Z",
"updated_at": "2022-09-04T14:38:06.259482Z",
"structure_string": "Fe1 Cl1\n1.0\n3.106321 0.000000 -0.000000\n0.000000 3.106321 0.000000\n0.000000 0.000000 3.106321\nFe Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cl\n",
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}
]
}