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{
"id": "jvasp-101537",
"created_at": "2022-09-04T14:36:35.434964Z",
"updated_at": "2022-09-04T14:36:35.434974Z",
"structure_string": "Ac2 Mg6\n1.0\n7.188754 -0.000000 0.000000\n-3.594377 6.225643 0.000000\n0.000000 0.000000 5.258136\nAc Mg\n2 6\ndirect\n0.666666 0.333333 0.250000 Ac\n0.333333 0.666666 0.750001 Ac\n0.151814 0.303629 0.250000 Mg\n0.151813 0.848186 0.250000 Mg\n0.696370 0.848186 0.250000 Mg\n0.303629 0.151814 0.750001 Mg\n0.848185 0.151814 0.750001 Mg\n0.848185 0.696371 0.750001 Mg\n",
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{
"id": "jvasp-106794",
"created_at": "2022-09-04T14:36:55.262111Z",
"updated_at": "2022-09-04T14:36:55.262135Z",
"structure_string": "K1 Nb1 Cl6\n1.0\n5.951926 -0.067065 3.553087\n1.984566 5.611722 3.553087\n-0.095996 -0.067065 6.931136\nK Nb Cl\n1 1 6\ndirect\n0.743192 0.743190 0.743193 K\n0.992982 0.992979 0.992982 Nb\n0.236498 0.749648 0.749650 Cl\n0.749650 0.749648 0.236499 Cl\n0.749649 0.236497 0.749650 Cl\n0.749554 0.236351 0.236353 Cl\n0.236352 0.236351 0.749555 Cl\n0.236353 0.749553 0.236353 Cl\n",
"nsites": 8,
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"elements": [
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{
"id": "jvasp-57348",
"created_at": "2022-09-04T14:37:42.751214Z",
"updated_at": "2022-09-04T14:37:42.751242Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.021542 0.005317 1.522380\n1.764637 5.757173 1.522379\n0.013555 0.010032 6.794449\nTm Mo Cl O\n2 2 2 8\ndirect\n0.221938 0.221937 0.890935 Tm\n0.778063 0.778063 0.109065 Tm\n0.637474 0.637473 0.730211 Mo\n0.362527 0.362527 0.269789 Mo\n0.008981 0.008981 0.236507 Cl\n0.991020 0.991019 0.763493 Cl\n0.295063 0.295063 0.538897 O\n0.704938 0.704937 0.461104 O\n0.491045 0.106349 0.154637 O\n0.544429 0.544429 0.198318 O\n0.893652 0.508955 0.845363 O\n0.106349 0.491045 0.154637 O\n0.455572 0.455571 0.801682 O\n0.508956 0.893651 0.845363 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05949949695185253,
"volume": 235.29610697933987,
"volume_molar": 10.121330546497164,
"formula_full": "Tm2 Mo2 Cl2 O8",
"formula_reduced": "TmMoClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-110926",
"created_at": "2022-09-04T14:38:37.612070Z",
"updated_at": "2022-09-04T14:38:37.612094Z",
"structure_string": "Ba2 Bi2 Br2 O4\n1.0\n7.336809 0.035909 0.000000\n-4.887179 5.472251 0.000000\n-0.000000 -0.000000 5.834904\nBa Bi Br O\n2 2 2 4\ndirect\n0.613134 0.386866 0.250000 Ba\n0.386866 0.613134 0.750000 Ba\n0.925501 0.074499 0.250000 Bi\n0.074499 0.925501 0.750000 Bi\n0.253280 0.746720 0.250000 Br\n0.746720 0.253280 0.750000 Br\n0.226526 0.226526 -0.000000 O\n0.773474 0.773474 -0.000000 O\n0.773474 0.773474 0.500000 O\n0.226526 0.226526 0.500000 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ba-Bi-Br-O",
"density": 6.467593425089872,
"density_atomic": 0.04250097225880347,
"volume": 235.28873502249454,
"volume_molar": 14.16941881547804,
"formula_full": "Ba2 Bi2 Br2 O4",
"formula_reduced": "BaBiBrO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-43954",
"created_at": "2022-09-04T14:37:30.054222Z",
"updated_at": "2022-09-04T14:37:30.054246Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184924 0.001166 0.050898\n-2.582740 4.482678 0.069462\n-0.078738 -0.065244 10.119584\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.685567 0.664483 0.662657 Li\n0.631696 0.650824 0.167990 Li\n0.374215 0.359988 0.416110 Li\n0.322308 0.332168 0.919489 Li\n0.650494 -0.008935 0.884247 Mn\n0.014177 0.341822 0.632457 Mn\n0.296522 -0.031159 0.146995 Fe\n0.039430 0.700955 0.365857 Fe\n0.347884 0.010933 0.621893 B\n-0.010858 0.658208 0.880334 B\n0.972790 0.309422 0.128706 B\n0.700313 0.028436 0.374759 B\n0.232023 0.923527 0.920685 O\n0.964198 0.282544 0.407019 O\n0.713994 0.041894 0.102421 O\n0.947299 0.558582 0.157659 O\n0.447902 0.055123 0.351878 O\n0.714150 0.634281 0.863667 O\n0.681321 0.754261 0.361304 O\n0.377356 0.290640 0.610446 O\n0.248221 0.329298 0.123031 O\n0.587866 0.979318 0.661735 O\n0.024690 0.413704 0.851182 O\n0.077041 0.760305 0.591276 O\n",
"nsites": 24,
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"elements": [
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"B",
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.4198858082506667,
"density_atomic": 0.1020046601740986,
"volume": 235.2833680249265,
"volume_molar": 5.903789836387461,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
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"spacegroup": 1
},
{
"id": "jvasp-119141",
"created_at": "2022-09-04T14:38:35.423975Z",
"updated_at": "2022-09-04T14:38:35.423993Z",
"structure_string": "Ta6 Mn1 C3 S6\n1.0\n5.683932 -0.001457 0.610632\n-2.939294 4.864940 0.610632\n0.042936 0.076082 8.528844\nTa Mn C S\n6 1 3 6\ndirect\n0.119438 0.119437 0.638487 Ta\n0.454485 0.786258 0.639994 Ta\n0.786259 0.454484 0.639994 Ta\n0.213742 0.545515 0.360006 Ta\n0.545515 0.213741 0.360006 Ta\n0.880563 0.880562 0.361512 Ta\n0.000000 0.000000 0.000000 Mn\n0.168609 0.831392 0.500000 C\n0.500000 0.500000 0.500000 C\n0.831392 0.168607 0.500000 C\n0.279471 0.279471 0.158921 S\n0.614315 0.946388 0.160679 S\n0.946389 0.614314 0.160679 S\n0.053612 0.385685 0.839321 S\n0.385686 0.053611 0.839321 S\n0.720530 0.720528 0.841079 S\n",
"nsites": 16,
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"elements": [
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"Mn",
"C",
"S"
],
"chemical_system": "C-Mn-S-Ta",
"density": 9.662560990777889,
"density_atomic": 0.06800559436708598,
"volume": 235.2747615679077,
"volume_molar": 8.855360821483615,
"formula_full": "Ta6 Mn1 C3 S6",
"formula_reduced": "Ta6Mn(CS2)3",
"formula_anonymous": "AB3C6D6",
"energy_above_hull": 5.713150152586207,
"spacegroup": 12
},
{
"id": "jvasp-119144",
"created_at": "2022-09-04T14:38:35.495055Z",
"updated_at": "2022-09-04T14:38:35.495066Z",
"structure_string": "Sr2 Ca2 Ti4 O12\n1.0\n5.495092 0.000000 0.000000\n0.000000 5.522604 0.000000\n-0.000000 -0.000000 7.752269\nSr Ca Ti O\n2 2 4 12\ndirect\n0.252033 0.984309 0.500000 Sr\n0.747967 0.484310 0.500000 Sr\n0.244287 0.038409 -0.000000 Ca\n0.755713 0.538409 -0.000000 Ca\n0.253904 0.510445 0.755117 Ti\n0.746096 0.010446 0.244883 Ti\n0.253904 0.510445 0.244883 Ti\n0.746096 0.010446 0.755117 Ti\n0.679331 0.976887 -0.000000 O\n0.320669 0.476887 -0.000000 O\n0.968913 0.274443 0.789074 O\n0.031087 0.774443 0.210926 O\n0.528425 0.715742 0.272881 O\n0.968913 0.274443 0.210926 O\n0.528425 0.715742 0.727119 O\n0.471574 0.215742 0.272881 O\n0.202147 0.499128 0.500000 O\n0.031087 0.774443 0.789074 O\n0.471574 0.215742 0.727119 O\n0.797852 -0.000871 0.500000 O\n",
"nsites": 20,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 4.509256231804023,
"density_atomic": 0.08501240265491525,
"volume": 235.25979004716015,
"volume_molar": 7.083837854160227,
"formula_full": "Sr2 Ca2 Ti4 O12",
"formula_reduced": "SrCaTi2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 26
},
{
"id": "jvasp-43390",
"created_at": "2022-09-04T14:37:09.629655Z",
"updated_at": "2022-09-04T14:37:09.629670Z",
"structure_string": "Li4 Cr5 Sb1 O12\n1.0\n5.171833 -0.004549 0.168669\n-2.600999 4.470198 0.168669\n0.328768 0.571085 10.224104\nLi Cr Sb O\n4 5 1 12\ndirect\n0.112211 0.450604 0.710706 Li\n0.549395 0.887789 0.289294 Li\n0.450604 0.112210 0.710706 Li\n0.887789 0.549395 0.289294 Li\n0.162251 0.837748 0.500000 Cr\n0.335123 0.664877 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.664877 0.335123 0.000000 Cr\n0.837748 0.162251 0.500000 Cr\n0.000000 0.000000 0.000000 Sb\n0.808177 0.461790 0.603110 O\n0.538209 0.191822 0.396890 O\n0.851644 0.851644 0.393881 O\n0.687103 0.687103 0.901030 O\n0.312896 0.312897 0.098970 O\n0.973971 0.634870 0.102151 O\n0.461790 0.808177 0.603110 O\n0.191822 0.538210 0.396890 O\n0.365129 0.026028 0.897849 O\n0.634870 0.973971 0.102151 O\n0.148355 0.148355 0.606119 O\n0.026029 0.365129 0.897849 O\n",
"nsites": 22,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Cr-Li-O-Sb",
"density": 4.245657444672241,
"density_atomic": 0.09351576951495301,
"volume": 235.25444012394337,
"volume_molar": 6.4397061492789955,
"formula_full": "Li4 Cr5 Sb1 O12",
"formula_reduced": "Li4Cr5SbO12",
"formula_anonymous": "AB4C5D12",
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"spacegroup": 12
},
{
"id": "jvasp-10327",
"created_at": "2022-09-04T14:37:20.018661Z",
"updated_at": "2022-09-04T14:37:20.018686Z",
"structure_string": "Ca2 Sn4 O10\n1.0\n3.978215 0.000059 0.000000\n-1.988890 5.458182 0.000000\n0.000000 0.000000 10.834248\nCa Sn O\n2 4 10\ndirect\n0.807202 0.614281 0.750000 Ca\n0.192800 0.385720 0.250000 Ca\n0.131569 0.263039 0.563317 Sn\n0.868433 0.736962 0.436682 Sn\n0.868433 0.736962 0.063318 Sn\n0.131569 0.263039 0.936683 Sn\n0.801430 0.603020 0.250000 O\n0.198572 0.396980 0.750000 O\n0.305897 0.611865 0.053191 O\n0.694106 0.388136 0.946809 O\n0.694106 0.388136 0.553191 O\n0.305897 0.611865 0.446808 O\n-0.047976 -0.095377 0.609429 O\n0.047976 0.095376 0.390571 O\n-0.047976 -0.095377 0.890571 O\n0.047976 0.095376 0.109430 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 5.046748727660412,
"density_atomic": 0.06801153857553209,
"volume": 235.25419855383447,
"volume_molar": 8.854586862951123,
"formula_full": "Ca2 Sn4 O10",
"formula_reduced": "CaSn2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-63885",
"created_at": "2022-09-04T14:36:03.310322Z",
"updated_at": "2022-09-04T14:36:03.310346Z",
"structure_string": "Ba4 Ti1 Pd1\n1.0\n0.000000 4.899668 4.899668\n4.899668 0.000000 4.899668\n4.899668 4.899668 0.000000\nBa Ti Pd\n4 1 1\ndirect\n0.126977 0.624341 0.624341 Ba\n0.624341 0.624341 0.624341 Ba\n0.624341 0.126977 0.624341 Ba\n0.624341 0.624341 0.126977 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Pd\n",
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"elements": [
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],
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"volume": 235.25017532051243,
"volume_molar": 23.61182782658007,
"formula_full": "Ba4 Ti1 Pd1",
"formula_reduced": "Ba4TiPd",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-116798",
"created_at": "2022-09-04T14:38:52.532421Z",
"updated_at": "2022-09-04T14:38:52.532446Z",
"structure_string": "Sr4 Co4 O10\n1.0\n5.202169 0.081045 -7.427228\n-0.406628 5.141660 -7.458608\n-0.111582 -0.081045 9.067184\nSr Co O\n4 4 10\ndirect\n0.615792 0.620583 0.015835 Sr\n0.384208 0.400043 0.004791 Sr\n0.104748 0.120584 0.004792 Sr\n0.895252 0.900043 0.015835 Sr\n0.500000 0.009684 0.509684 Co\n0.000000 0.509684 0.509684 Co\n0.680243 0.221191 0.401433 Co\n0.319758 0.721192 0.540949 Co\n0.874522 0.374381 0.536927 O\n0.125478 0.662407 0.499860 O\n0.337454 0.874382 0.499860 O\n0.662547 0.162407 0.536927 O\n0.748405 0.256655 0.009679 O\n0.746976 0.756656 0.508250 O\n0.251595 0.261275 0.508251 O\n0.629271 0.882748 0.012018 O\n0.253023 0.761274 0.009679 O\n0.370728 0.382748 0.253476 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Co-O-Sr",
"density": 5.267346576303227,
"density_atomic": 0.07651667885581982,
"volume": 235.24282900356081,
"volume_molar": 7.870363494666965,
"formula_full": "Sr4 Co4 O10",
"formula_reduced": "Sr2Co2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.0749713244444448,
"spacegroup": 46
},
{
"id": "jvasp-3918",
"created_at": "2022-09-04T14:35:44.837121Z",
"updated_at": "2022-09-04T14:35:44.837148Z",
"structure_string": "Sm2 Br6\n1.0\n4.041974 0.000000 0.000000\n-2.020987 6.372230 0.000000\n0.000000 0.000000 9.132642\nSm Br\n2 6\ndirect\n0.742789 0.485579 0.250000 Sm\n0.257209 0.514420 0.750000 Sm\n0.354448 0.708896 0.434305 Br\n0.645551 0.291104 0.565694 Br\n0.918025 0.836053 0.750000 Br\n0.081973 0.163947 0.250000 Br\n0.354448 0.708896 0.065694 Br\n0.645551 0.291104 0.934305 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Sm",
"density": 5.507347472762404,
"density_atomic": 0.034010153722048166,
"volume": 235.2238706528911,
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"formula_full": "Sm2 Br6",
"formula_reduced": "SmBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 63
}
]
}