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{
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"results": [
{
"id": "jvasp-44446",
"created_at": "2022-09-04T14:38:10.851597Z",
"updated_at": "2022-09-04T14:38:10.851624Z",
"structure_string": "Li4 Mn6 Cu2 O16\n1.0\n5.708107 -0.008939 -0.083984\n-2.861795 4.956775 0.167966\n-0.136061 0.235665 9.594518\nLi Mn Cu O\n4 6 2 16\ndirect\n0.325639 0.649150 0.894923 Li\n0.008376 0.025969 0.996131 Li\n-0.008377 0.017593 0.496131 Li\n0.674360 0.323511 0.394923 Li\n0.822617 0.660232 0.713873 Mn\n0.326786 0.161546 0.714922 Mn\n0.818970 0.162997 0.715481 Mn\n0.181029 0.344027 0.215480 Mn\n0.177382 0.837615 0.213872 Mn\n0.673213 0.834758 0.214922 Mn\n0.329113 0.669321 0.494679 Cu\n0.670886 0.340206 0.994679 Cu\n0.324207 0.170314 0.105357 O\n0.855103 0.703248 0.107387 O\n0.657908 0.338894 0.607859 O\n0.502746 0.009098 0.821121 O\n0.506749 0.464695 0.831945 O\n0.675792 0.846106 0.605358 O\n0.497254 0.506353 0.321121 O\n0.044270 0.509267 0.329860 O\n0.149105 0.321118 0.606263 O\n0.988823 0.984497 0.814127 O\n0.011174 0.995674 0.314127 O\n0.342091 0.680985 0.107859 O\n0.955729 0.464996 0.829860 O\n0.144895 0.848144 0.607387 O\n0.493249 0.957945 0.331945 O\n0.850895 0.172012 0.106264 O\n",
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"elements": [
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],
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"density": 4.537318832414056,
"density_atomic": 0.10332324201646118,
"volume": 270.99420666203173,
"volume_molar": 5.828447348797447,
"formula_full": "Li4 Mn6 Cu2 O16",
"formula_reduced": "Li2Mn3CuO8",
"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-18257",
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"updated_at": "2022-09-04T14:38:09.625488Z",
"structure_string": "Ce2 Zn2 Sb2 O2\n1.0\n4.145998 0.000000 -0.000000\n0.000000 4.145998 0.000000\n-0.000000 0.000000 9.579562\nCe Zn Sb O\n2 2 2 2\ndirect\n0.500000 0.000000 0.378969 Ce\n0.000000 0.500000 0.621031 Ce\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.189659 Sb\n0.500000 0.000000 0.810341 Sb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
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"elements": [
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"Zn",
"Sb",
"O"
],
"chemical_system": "Ce-O-Sb-Zn",
"density": 6.923557958333613,
"density_atomic": 0.04858320459596999,
"volume": 164.66595949217407,
"volume_molar": 12.395519830529128,
"formula_full": "Ce2 Zn2 Sb2 O2",
"formula_reduced": "CeZnSbO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.716811375,
"spacegroup": 129
},
{
"id": "jvasp-109895",
"created_at": "2022-09-04T14:38:19.328651Z",
"updated_at": "2022-09-04T14:38:19.328687Z",
"structure_string": "K1 Rb2 Tm1 Cl6\n1.0\n6.715279 -0.000000 3.877068\n2.238426 6.331225 3.877068\n-0.000000 -0.000000 7.754136\nK Rb Tm Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.764723 0.235278 0.235278 Cl\n0.235278 0.235278 0.764723 Cl\n0.235278 0.764723 0.764723 Cl\n0.235278 0.764723 0.235278 Cl\n0.764723 0.235278 0.764723 Cl\n0.764723 0.764723 0.235278 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"Tm",
"Cl"
],
"chemical_system": "Cl-K-Rb-Tm",
"density": 2.9802675148987197,
"density_atomic": 0.030332958945711586,
"volume": 329.67439865980435,
"volume_molar": 19.853456336976972,
"formula_full": "K1 Rb2 Tm1 Cl6",
"formula_reduced": "KRb2TmCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109440",
"created_at": "2022-09-04T14:38:19.318427Z",
"updated_at": "2022-09-04T14:38:19.318452Z",
"structure_string": "Li2 Sc1 Cu1 Cl6\n1.0\n6.031410 -0.000000 3.482236\n2.010470 5.686468 3.482236\n-0.000000 -0.000000 6.964472\nLi Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.749690 0.250310 0.250310 Cl\n0.250310 0.250310 0.749690 Cl\n0.250310 0.749690 0.749690 Cl\n0.250310 0.749690 0.250310 Cl\n0.749690 0.250310 0.749690 Cl\n0.749690 0.749690 0.250311 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sc",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Li-Sc",
"density": 2.3295731672886197,
"density_atomic": 0.04186492832956209,
"volume": 238.86342098282535,
"volume_molar": 14.384691435737118,
"formula_full": "Li2 Sc1 Cu1 Cl6",
"formula_reduced": "Li2ScCuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.3502300105000001,
"spacegroup": 225
},
{
"id": "jvasp-26813",
"created_at": "2022-09-04T14:38:27.223647Z",
"updated_at": "2022-09-04T14:38:27.223675Z",
"structure_string": "Na1 Zr2 Fe1 F11\n1.0\n5.340992 0.014318 2.029022\n1.010698 5.244510 2.029022\n0.002353 0.001948 7.849986\nNa Zr Fe F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.505337 0.505338 0.764981 Zr\n0.494663 0.494663 0.235019 Zr\n-0.000000 0.000000 0.500000 Fe\n0.812242 0.223265 0.689107 F\n0.776736 0.187758 0.310893 F\n0.187758 0.776736 0.310893 F\n0.223264 0.812243 0.689107 F\n0.500000 0.500000 0.500000 F\n0.328601 0.671399 -0.000000 F\n0.671399 0.328601 -0.000000 F\n0.247094 0.247095 0.348628 F\n0.752905 0.752906 0.651372 F\n0.266243 0.266244 0.891918 F\n0.733756 0.733756 0.108081 F\n",
"nsites": 15,
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"elements": [
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"F"
],
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"density": 3.553888655455274,
"density_atomic": 0.06826579193621296,
"volume": 219.7293779879663,
"volume_molar": 8.82160828900519,
"formula_full": "Na1 Zr2 Fe1 F11",
"formula_reduced": "NaZr2FeF11",
"formula_anonymous": "ABC2D11",
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"spacegroup": 12
},
{
"id": "jvasp-109419",
"created_at": "2022-09-04T14:38:19.302443Z",
"updated_at": "2022-09-04T14:38:19.302470Z",
"structure_string": "Hf1 Cr1 Ag1 S4\n1.0\n3.595177 0.000000 0.000000\n0.000000 6.112719 0.113243\n-0.000000 -0.049668 6.447354\nHf Cr Ag S\n1 1 1 4\ndirect\n0.500000 -0.000000 -0.000000 Hf\n-0.000000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.499999 Ag\n-0.000000 0.825415 0.224355 S\n0.500000 0.343926 0.213940 S\n0.500000 0.656074 0.786059 S\n-0.000000 0.174584 0.775644 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Cr",
"Ag",
"S"
],
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"density": 5.467753666462532,
"density_atomic": 0.0493969163874227,
"volume": 141.70925053496498,
"volume_molar": 12.191329338795208,
"formula_full": "Hf1 Cr1 Ag1 S4",
"formula_reduced": "HfCrAgS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.7207839514285723,
"spacegroup": 10
},
{
"id": "jvasp-108710",
"created_at": "2022-09-04T14:38:27.574908Z",
"updated_at": "2022-09-04T14:38:27.574929Z",
"structure_string": "Sr2 Er1 U1 O6\n1.0\n5.285302 -0.000000 3.051471\n1.761767 4.983031 3.051471\n-0.000000 -0.000000 6.102942\nSr Er U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 U\n0.753023 0.246977 0.246977 O\n0.246977 0.753023 0.753023 O\n0.246977 0.753023 0.246977 O\n0.753023 0.246977 0.753023 O\n0.246977 0.246977 0.753023 O\n0.753023 0.753023 0.246977 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Er",
"U",
"O"
],
"chemical_system": "Er-O-Sr-U",
"density": 6.98923857375788,
"density_atomic": 0.062215323069376556,
"volume": 160.7321075685641,
"volume_molar": 9.679513764293542,
"formula_full": "Sr2 Er1 U1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-48227",
"created_at": "2022-09-04T14:38:10.884622Z",
"updated_at": "2022-09-04T14:38:10.884649Z",
"structure_string": "Li1 Co2 C4 O12\n1.0\n5.035875 0.084489 -0.035286\n-2.366497 5.518475 0.074813\n-0.084698 -0.108320 7.527643\nLi Co C O\n1 2 4 12\ndirect\n0.796170 0.197875 0.444925 Li\n0.997484 0.997459 0.000313 Co\n0.497116 0.508026 0.497839 Co\n0.759941 0.876215 0.733343 C\n0.263706 0.366857 0.763967 C\n0.728820 0.627327 0.230452 C\n0.251004 0.122833 0.268058 C\n0.529636 0.403633 0.736696 O\n-0.009213 0.114988 0.246183 O\n0.143806 0.312161 0.915176 O\n0.134149 0.407413 0.622426 O\n0.846009 0.568246 0.370190 O\n0.471017 0.613963 0.258579 O\n0.017248 0.884379 0.764933 O\n0.395017 0.185287 0.416220 O\n0.634210 0.831462 0.578275 O\n0.647535 0.936439 0.867932 O\n0.857532 0.681678 0.082236 O\n0.352512 0.057494 0.132088 O\n",
"nsites": 19,
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"elements": [
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"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.8751351746413,
"density_atomic": 0.090168898654819,
"volume": 210.71567118430764,
"volume_molar": 6.678733853735666,
"formula_full": "Li1 Co2 C4 O12",
"formula_reduced": "LiCo2(CO3)4",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 1
},
{
"id": "jvasp-12585",
"created_at": "2022-09-04T14:38:09.632134Z",
"updated_at": "2022-09-04T14:38:09.632160Z",
"structure_string": "Zr1 P2 H2 O6\n1.0\n2.751580 -4.765877 0.000000\n2.751580 4.765877 -0.000000\n-0.000000 -0.000000 5.333934\nZr P H O\n1 2 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.307288 P\n0.666667 0.333333 0.692711 P\n0.333333 0.666667 0.570402 H\n0.666667 0.333333 0.429597 H\n0.179689 0.820311 0.222638 O\n0.359379 0.179689 0.777362 O\n0.820311 0.640621 0.777362 O\n0.820311 0.179689 0.777362 O\n0.640621 0.820311 0.222638 O\n0.179689 0.359379 0.222638 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "H-O-P-Zr",
"density": 2.981522723609385,
"density_atomic": 0.07863032633907847,
"volume": 139.89513349549856,
"volume_molar": 7.658801686808029,
"formula_full": "Zr1 P2 H2 O6",
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},
{
"id": "jvasp-46471",
"created_at": "2022-09-04T14:38:09.640919Z",
"updated_at": "2022-09-04T14:38:09.640943Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n1.462785 0.844538 4.745281\n5.838006 0.000369 0.003953\n-2.918684 5.055300 0.000001\nLi Cr Ni O\n4 3 1 8\ndirect\n0.998599 0.004721 0.502361 Li\n0.001400 0.995281 0.997639 Li\n-0.000000 0.500001 0.508016 Li\n-0.000001 0.500001 0.991984 Li\n0.500000 0.000000 0.750000 Cr\n0.500000 -0.000000 0.250000 Cr\n0.500000 0.500000 0.250000 Cr\n0.499999 0.500001 0.750000 Ni\n0.270439 0.230270 0.615135 O\n0.726683 0.250883 0.885540 O\n0.273808 0.242286 0.121143 O\n0.726682 0.250884 0.365344 O\n0.273316 0.749118 0.614461 O\n0.729560 0.769732 0.884866 O\n0.273317 0.749117 0.134656 O\n0.726191 0.757715 0.378857 O\n",
"nsites": 16,
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],
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"density_atomic": 0.11427510337070543,
"volume": 140.01299957783823,
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"spacegroup": 12
},
{
"id": "jvasp-28698",
"created_at": "2022-09-04T14:38:09.641518Z",
"updated_at": "2022-09-04T14:38:09.641544Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n3.257284 0.000000 -0.000000\n-1.628642 2.820892 -0.000015\n-0.000000 -0.000172 34.342681\nMo W Se S\n2 2 4 4\ndirect\n0.333315 0.666629 0.094920 Mo\n0.666676 0.333355 0.281809 Mo\n0.333316 0.666633 0.469516 W\n0.666691 0.333381 0.656667 W\n0.333345 0.666691 0.331253 Se\n0.333359 0.666719 0.706369 Se\n0.333344 0.666689 0.232362 Se\n0.333357 0.666716 0.606913 Se\n0.666644 0.333288 0.049948 S\n0.666649 0.333295 0.424280 S\n0.666649 0.333299 0.139963 S\n0.666651 0.333302 0.514751 S\n",
"nsites": 12,
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],
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"volume": 315.5558828137774,
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"formula_full": "Mo2 W2 Se4 S4",
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"formula_anonymous": "ABC2D2",
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},
{
"id": "jvasp-42908",
"created_at": "2022-09-04T14:38:09.701272Z",
"updated_at": "2022-09-04T14:38:09.701297Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.989563 0.000000 -0.000000\n-2.494781 1.440362 7.850820\n2.494781 -4.321088 -0.000000\nLi Mn P O\n2 2 2 8\ndirect\n0.141710 0.425130 0.141710 Li\n0.433798 0.301397 0.433799 Li\n0.012989 0.038966 0.012989 Mn\n0.562516 0.687547 0.562517 Mn\n0.864430 0.593290 0.864431 P\n0.711072 0.133220 0.711073 P\n0.149437 0.531427 0.557581 O\n0.017923 0.195084 0.751094 O\n0.426066 0.195084 0.017924 O\n0.645623 0.936870 0.645625 O\n0.824407 0.531427 0.149437 O\n0.557580 0.531427 0.824408 O\n0.751093 0.195084 0.426066 O\n0.929879 0.789639 0.929881 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08270988063129714,
"volume": 169.2663547951301,
"volume_molar": 7.281041532202675,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.553359534482759,
"spacegroup": 148
}
]
}