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"results": [
{
"id": "jvasp-120580",
"created_at": "2022-09-04T14:38:46.526563Z",
"updated_at": "2022-09-04T14:38:46.526586Z",
"structure_string": "Li4 Ti3 V3 O12\n1.0\n4.940631 0.000521 1.131918\n1.489398 5.640553 1.248306\n-0.014172 -0.019128 7.796165\nLi Ti V O\n4 3 3 12\ndirect\n0.502149 0.165014 0.334444 Li\n0.497852 0.834985 0.665557 Li\n0.993558 0.334485 0.166004 Li\n0.006443 0.665513 0.833998 Li\n0.516392 0.329752 0.667265 Ti\n0.500000 -0.000000 0.000000 Ti\n0.483609 0.670246 0.332737 Ti\n0.000000 0.500000 0.500001 V\n0.994510 0.170795 0.829045 V\n0.005491 0.829204 0.170956 V\n0.264159 0.989218 0.239107 O\n0.257353 0.313003 0.906396 O\n0.746196 0.811852 0.408347 O\n0.760753 0.141353 0.078325 O\n0.253805 0.188147 0.591655 O\n0.757668 0.491834 0.739076 O\n0.735842 0.010781 0.760895 O\n0.733001 0.357316 0.420459 O\n0.266999 0.642683 0.579542 O\n0.742648 0.686996 0.093605 O\n0.242332 0.508165 0.260925 O\n0.239248 0.858646 0.921676 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li4 Ti3 V3 O12",
"formula_reduced": "Li4Ti3V3O12",
"formula_anonymous": "A3B3C4D12",
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"spacegroup": 2
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{
"id": "jvasp-13895",
"created_at": "2022-09-04T14:36:59.415499Z",
"updated_at": "2022-09-04T14:36:59.415523Z",
"structure_string": "Ce2 Sn4 Ir4\n1.0\n4.452264 0.000000 -0.000000\n0.000000 4.452264 0.000000\n-0.000000 0.000000 10.970300\nCe Sn Ir\n2 4 4\ndirect\n0.500000 0.000000 0.753102 Ce\n0.000000 0.500000 0.246898 Ce\n0.500000 0.000000 0.131143 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.868857 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.634923 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.365077 Ir\n",
"nsites": 10,
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"elements": [
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"Sn",
"Ir"
],
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"density": 11.63688239611323,
"density_atomic": 0.045985369385394256,
"volume": 217.46046913730288,
"volume_molar": 13.095775548804738,
"formula_full": "Ce2 Sn4 Ir4",
"formula_reduced": "Ce(SnIr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.5063122200000003,
"spacegroup": 129
},
{
"id": "jvasp-45057",
"created_at": "2022-09-04T14:38:05.556590Z",
"updated_at": "2022-09-04T14:38:05.556619Z",
"structure_string": "Li4 Mn1 Cr5 O12\n1.0\n2.507596 4.355804 0.040889\n-2.500777 4.339376 0.020445\n0.040008 0.069495 9.988542\nLi Mn Cr O\n4 1 5 12\ndirect\n0.148682 0.499325 0.746916 Li\n0.351992 0.499325 0.253085 Li\n0.648008 0.500674 0.746916 Li\n0.851317 0.500674 0.253085 Li\n0.000000 0.000000 0.000000 Mn\n0.160508 0.678984 0.500000 Cr\n0.663242 0.673517 0.000000 Cr\n0.336758 0.326483 0.000000 Cr\n0.839492 0.321015 0.500000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.997757 0.334140 0.895012 O\n0.319800 -0.000000 0.099812 O\n0.668102 0.334141 0.104988 O\n0.834587 0.655456 0.607654 O\n0.162190 -0.000001 0.604797 O\n0.002243 0.665859 0.104989 O\n0.509955 0.655456 0.392346 O\n0.165413 0.344543 0.392346 O\n0.331898 0.665858 0.895012 O\n0.680200 -0.000002 0.900188 O\n0.490045 0.344543 0.607654 O\n0.837810 -0.000001 0.395203 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.082454861100309,
"density_atomic": 0.10115906732608829,
"volume": 217.47926885370106,
"volume_molar": 5.953139860994871,
"formula_full": "Li4 Mn1 Cr5 O12",
"formula_reduced": "Li4MnCr5O12",
"formula_anonymous": "AB4C5D12",
"energy_above_hull": 3.362555738244514,
"spacegroup": 12
},
{
"id": "jvasp-66112",
"created_at": "2022-09-04T14:36:06.291169Z",
"updated_at": "2022-09-04T14:36:06.291191Z",
"structure_string": "Ba4 V1 Re1\n1.0\n0.000000 4.773078 4.773078\n4.773078 0.000000 4.773078\n4.773078 4.773078 -0.000000\nBa V Re\n4 1 1\ndirect\n0.126269 0.624578 0.624578 Ba\n0.624578 0.624578 0.624578 Ba\n0.624578 0.126269 0.624578 Ba\n0.624578 0.624578 0.126269 Ba\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Re\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.004795387170643,
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"volume": 217.48313776380652,
"volume_molar": 21.82856780900191,
"formula_full": "Ba4 V1 Re1",
"formula_reduced": "Ba4VRe",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.207411013333333,
"spacegroup": 216
},
{
"id": "jvasp-116771",
"created_at": "2022-09-04T14:38:45.520195Z",
"updated_at": "2022-09-04T14:38:45.520222Z",
"structure_string": "La2 Mn2 Zn2 Fe2 O12\n1.0\n5.473068 0.000096 -0.000035\n0.000105 5.272940 -0.006828\n-0.000016 0.013985 7.536287\nLa Mn Zn Fe O\n2 2 2 2 12\ndirect\n0.005267 0.991840 0.250022 La\n0.494698 0.492165 0.750022 La\n0.500673 0.000578 0.499889 Mn\n0.999326 0.500503 -0.000109 Mn\n0.503620 0.529284 0.250268 Zn\n0.996382 0.029305 0.750277 Zn\n0.500992 0.000678 0.000433 Fe\n0.999003 0.500569 0.500425 Fe\n0.732278 0.735642 0.444203 O\n0.767680 0.235720 0.944184 O\n0.763259 0.228242 0.555413 O\n0.503004 0.927673 0.745253 O\n0.498102 0.139894 0.254982 O\n0.224048 0.226808 0.944377 O\n0.271168 0.719301 0.055131 O\n0.228865 0.219365 0.555144 O\n0.736758 0.728218 0.055410 O\n0.001901 0.639915 0.754987 O\n0.275916 0.726810 0.444441 O\n0.997052 0.427505 0.245252 O\n",
"nsites": 20,
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"elements": [
"La",
"Mn",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Zn",
"density": 6.27737387149051,
"density_atomic": 0.09195764688058199,
"volume": 217.49142870056684,
"volume_molar": 6.548819988641587,
"formula_full": "La2 Mn2 Zn2 Fe2 O12",
"formula_reduced": "LaMnZnFeO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 7
},
{
"id": "jvasp-24915",
"created_at": "2022-09-04T14:38:26.897586Z",
"updated_at": "2022-09-04T14:38:26.897595Z",
"structure_string": "Cu2 As2 Pb2 O8\n1.0\n4.895984 -0.033777 0.044465\n0.540398 5.839303 -0.030531\n2.092024 1.361159 7.613345\nCu As Pb O\n2 2 2 8\ndirect\n0.363868 0.807282 0.995592 Cu\n0.636131 0.192717 0.004409 Cu\n0.580535 0.796308 0.313085 As\n0.419464 0.203691 0.686917 As\n0.071923 0.289655 0.316781 Pb\n0.928076 0.710344 0.683220 Pb\n0.781090 0.030354 0.185981 O\n0.218909 0.969644 0.814020 O\n0.223378 0.378048 0.562391 O\n0.492941 0.371784 0.826900 O\n0.727657 0.091213 0.563326 O\n0.272341 0.908786 0.436675 O\n0.776621 0.621951 0.437610 O\n0.507058 0.628214 0.173101 O\n",
"nsites": 14,
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"elements": [
"Cu",
"As",
"Pb",
"O"
],
"chemical_system": "As-Cu-O-Pb",
"density": 6.255510747463308,
"density_atomic": 0.06436987174393807,
"volume": 217.49305413706105,
"volume_molar": 9.355527045254872,
"formula_full": "Cu2 As2 Pb2 O8",
"formula_reduced": "CuAsPbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.750552431428572,
"spacegroup": 2
},
{
"id": "jvasp-42985",
"created_at": "2022-09-04T14:37:06.369233Z",
"updated_at": "2022-09-04T14:37:06.369259Z",
"structure_string": "Li5 Nb2 V5 O12\n1.0\n5.063938 0.228894 -0.130710\n2.416417 4.456097 0.130710\n-0.650208 1.038165 9.944854\nLi Nb V O\n5 2 5 12\ndirect\n0.163289 0.678581 0.505018 Li\n0.315802 0.825928 0.991523 Li\n0.678582 0.163287 0.994982 Li\n0.825929 0.315801 0.508476 Li\n0.925266 0.925264 0.750000 Li\n0.251272 0.251271 0.750000 Nb\n0.730501 0.730499 0.250000 Nb\n0.584571 0.584570 0.750000 V\n0.442314 0.442313 0.250000 V\n0.082576 0.082576 0.250000 V\n0.997539 0.502214 0.985418 V\n0.502216 0.997538 0.514581 V\n0.781391 0.045214 0.375012 O\n0.958428 0.199450 0.875527 O\n0.199452 0.958427 0.624473 O\n0.146051 0.363879 0.373777 O\n0.363879 0.146051 0.126222 O\n0.292636 0.551046 0.872791 O\n0.551047 0.292635 0.627209 O\n0.449104 0.707108 0.391754 O\n0.707109 0.449103 0.108246 O\n0.629357 0.876485 0.872592 O\n0.876487 0.629355 0.627407 O\n0.045215 0.781391 0.124988 O\n",
"nsites": 24,
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"elements": [
"Li",
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"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 5.094082491208932,
"density_atomic": 0.1103469476796107,
"volume": 217.4958211774315,
"volume_molar": 5.457460207676173,
"formula_full": "Li5 Nb2 V5 O12",
"formula_reduced": "Li5Nb2V5O12",
"formula_anonymous": "A2B5C5D12",
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"spacegroup": 5
},
{
"id": "jvasp-99872",
"created_at": "2022-09-04T14:36:34.075800Z",
"updated_at": "2022-09-04T14:36:34.075821Z",
"structure_string": "Nd3 Mg3 Au3\n1.0\n7.749006 -0.000000 -0.000000\n-3.874502 6.710837 0.000000\n0.000000 -0.000000 4.182462\nNd Mg Au\n3 3 3\ndirect\n0.587304 0.000000 0.000000 Nd\n0.000000 0.587304 0.000000 Nd\n0.412696 0.412696 0.000000 Nd\n0.241858 0.000000 0.500000 Mg\n0.000000 0.241858 0.500000 Mg\n0.758143 0.758143 0.500000 Mg\n0.333334 0.666667 0.500000 Au\n0.666668 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 9,
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"elements": [
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"Mg",
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],
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"density": 8.371806172051018,
"density_atomic": 0.04137974576885059,
"volume": 217.4977113265622,
"volume_molar": 14.553353695404489,
"formula_full": "Nd3 Mg3 Au3",
"formula_reduced": "NdMgAu",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-36498",
"created_at": "2022-09-04T14:37:27.851544Z",
"updated_at": "2022-09-04T14:37:27.851564Z",
"structure_string": "Ba3 P1 N1\n1.0\n6.013935 -0.000000 -0.000000\n-0.000000 6.013935 -0.000000\n-0.000000 0.000000 6.013935\nBa P N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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],
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"density_atomic": 0.02298760970362777,
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"formula_full": "Ba3 P1 N1",
"formula_reduced": "Ba3PN",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.626625332,
"spacegroup": 221
},
{
"id": "jvasp-110787",
"created_at": "2022-09-04T14:38:36.931190Z",
"updated_at": "2022-09-04T14:38:36.931216Z",
"structure_string": "Er2 Sb6\n1.0\n6.575839 -0.000000 0.000000\n-3.287919 5.694843 0.000000\n0.000000 0.000000 5.808320\nEr Sb\n2 6\ndirect\n0.333333 0.666666 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.175415 0.350830 0.250000 Sb\n0.649170 0.824584 0.250000 Sb\n0.175415 0.824584 0.250000 Sb\n0.824584 0.649170 0.750000 Sb\n0.350830 0.175415 0.750000 Sb\n0.824585 0.175415 0.750000 Sb\n",
"nsites": 8,
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],
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"volume": 217.51212049421625,
"volume_molar": 16.373607582778135,
"formula_full": "Er2 Sb6",
"formula_reduced": "ErSb3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-26910",
"created_at": "2022-09-04T14:38:29.670026Z",
"updated_at": "2022-09-04T14:38:29.670059Z",
"structure_string": "N4 Cl4 O4\n1.0\n3.936176 -0.000000 0.000000\n0.000000 4.888176 0.000000\n0.000000 0.000000 11.305334\nN Cl O\n4 4 4\ndirect\n0.707676 0.250000 0.652996 N\n0.207675 0.750001 0.847003 N\n0.292325 0.750001 0.347003 N\n0.792326 0.250000 0.152996 N\n0.515254 0.250000 0.847486 Cl\n0.015253 0.750001 0.652514 Cl\n0.484747 0.750001 0.152514 Cl\n-0.015253 0.250000 0.347486 Cl\n0.488667 0.250000 0.587993 O\n0.988667 0.750001 0.912007 O\n0.511334 0.750001 0.412007 O\n0.011334 0.250000 0.087993 O\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.05516663640627385,
"volume": 217.52277792733605,
"volume_molar": 10.916273226538657,
"formula_full": "N4 Cl4 O4",
"formula_reduced": "NClO",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-113252",
"created_at": "2022-09-04T14:38:45.925545Z",
"updated_at": "2022-09-04T14:38:45.925562Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.444460 -0.008578 -0.716771\n-0.462356 6.427785 0.716701\n0.002881 -0.002731 5.251189\nLi Mn O F\n4 4 4 8\ndirect\n0.218355 0.609334 0.666020 Li\n0.390667 0.781643 0.166020 Li\n0.609332 0.218358 0.833980 Li\n0.781641 0.390665 0.333979 Li\n0.089283 0.089283 0.749995 Mn\n0.259335 0.259331 0.250002 Mn\n0.740667 0.740670 0.750003 Mn\n0.910714 0.910717 0.250001 Mn\n0.001335 0.193183 0.401198 O\n0.806811 -0.001337 0.901211 O\n0.193178 0.001332 0.098796 O\n-0.001334 0.806825 0.598807 O\n0.127365 0.376463 0.867396 F\n0.290962 0.536293 0.355854 F\n0.376475 0.127366 0.632590 F\n0.463706 0.709034 0.855856 F\n0.536289 0.290962 0.144145 F\n0.623533 0.872632 0.367406 F\n0.709040 0.463708 0.644145 F\n0.872635 0.623530 0.132599 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5382294504366825,
"density_atomic": 0.09194247926814265,
"volume": 217.52730793425366,
"volume_molar": 6.549900337619701,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.997690261275862,
"spacegroup": 15
}
]
}