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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=3550",
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"results": [
{
"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",
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"formula_full": "Li4 Cr5 Sb1 O12",
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"formula_anonymous": "AB4C5D12",
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{
"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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],
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"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",
"energy_above_hull": 2.1881014396666667,
"spacegroup": 26
},
{
"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,
"nelements": 4,
"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",
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"spacegroup": 12
},
{
"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": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"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",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
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"spacegroup": 1
},
{
"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,
"nelements": 4,
"elements": [
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"Bi",
"Br",
"O"
],
"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",
"energy_above_hull": 0.7261562750000001,
"spacegroup": 63
},
{
"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,
"nelements": 4,
"elements": [
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"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Tm",
"density": 5.1422489534834686,
"density_atomic": 0.05949949695185253,
"volume": 235.29610697933987,
"volume_molar": 10.121330546497164,
"formula_full": "Tm2 Mo2 Cl2 O8",
"formula_reduced": "TmMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.398651173928572,
"spacegroup": 12
},
{
"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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"Nb",
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],
"chemical_system": "Cl-K-Nb",
"density": 2.4326586724889507,
"density_atomic": 0.03399790916414519,
"volume": 235.30858798919743,
"volume_molar": 17.713267986347404,
"formula_full": "K1 Nb1 Cl6",
"formula_reduced": "KNbCl6",
"formula_anonymous": "ABC6",
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"spacegroup": 216
},
{
"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",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ac-Mg",
"density": 4.232603923109915,
"density_atomic": 0.033995414187492724,
"volume": 235.32585765474465,
"volume_molar": 17.714567990807446,
"formula_full": "Ac2 Mg6",
"formula_reduced": "AcMg3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-64126",
"created_at": "2022-09-04T14:36:12.965341Z",
"updated_at": "2022-09-04T14:36:12.965367Z",
"structure_string": "Ba4 Li1 Tc1\n1.0\n0.000000 4.900481 4.900481\n4.900481 -0.000000 4.900481\n4.900481 4.900481 -0.000000\nBa Li Tc\n4 1 1\ndirect\n0.121360 0.626213 0.626213 Ba\n0.626213 0.626213 0.626213 Ba\n0.626213 0.121360 0.626213 Ba\n0.626213 0.626213 0.121360 Ba\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 6,
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"elements": [
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],
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"formula_full": "Ba4 Li1 Tc1",
"formula_reduced": "Ba4LiTc",
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"spacegroup": 216
},
{
"id": "jvasp-9619",
"created_at": "2022-09-04T14:38:31.820773Z",
"updated_at": "2022-09-04T14:38:31.820791Z",
"structure_string": "Pd2 Se4 O10\n1.0\n5.672967 0.000000 0.000000\n-2.836483 5.805690 -1.844683\n0.000000 0.019611 7.140831\nPd Se O\n2 4 10\ndirect\n-0.000000 -0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.269145 0.716816 0.679645 Se\n0.552328 0.283183 0.820355 Se\n0.447673 0.716817 0.179645 Se\n0.730856 0.283183 0.320355 Se\n0.640827 0.738338 0.375235 O\n0.902488 0.261661 0.124765 O\n0.359174 0.261661 0.624765 O\n0.097513 0.738338 0.875235 O\n0.449664 -0.000000 0.250000 O\n0.550337 -0.000000 0.750000 O\n0.100333 0.740144 0.491693 O\n0.360188 0.259856 0.008307 O\n0.899668 0.259856 0.508307 O\n0.639813 0.740144 -0.008307 O\n",
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],
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"volume": 235.3919778539283,
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"formula_full": "Pd2 Se4 O10",
"formula_reduced": "PdSe2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 15
},
{
"id": "jvasp-101878",
"created_at": "2022-09-04T14:36:53.560737Z",
"updated_at": "2022-09-04T14:36:53.560760Z",
"structure_string": "Sn1 H14 C8 O4\n1.0\n4.651507 0.006162 0.604724\n1.346151 5.888379 0.239885\n-0.090182 -0.207434 8.582879\nSn H C O\n1 14 8 4\ndirect\n0.932682 0.723751 0.743123 Sn\n0.173271 0.083152 0.368634 H\n0.915287 0.444029 0.985622 H\n0.531382 0.092652 0.670386 H\n0.723991 0.939955 0.497064 H\n0.895005 0.128312 0.597129 H\n0.527501 0.971654 0.268246 H\n0.716428 0.364206 0.836078 H\n0.114798 0.423473 0.195127 H\n0.470050 0.313001 0.094193 H\n0.548305 0.583187 0.279111 H\n0.671910 0.323252 0.366347 H\n0.102429 0.810695 0.181106 H\n0.961786 0.074563 0.102734 H\n0.112671 0.282650 0.814756 H\n0.168508 0.964909 0.133312 C\n0.471749 0.434625 0.329314 C\n0.335788 0.318672 0.209208 C\n0.307368 0.077516 0.253939 C\n0.368441 0.891363 0.982401 C\n0.918329 0.413345 0.859990 C\n0.748342 0.009911 0.610592 C\n0.264087 0.518158 0.475858 C\n0.005237 0.486804 0.495395 O\n0.638035 0.896853 0.974789 O\n0.270079 0.819990 0.863608 O\n0.352462 0.629081 0.581603 O\n",
"nsites": 27,
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"elements": [
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"C",
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],
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"density": 2.0662162544681433,
"density_atomic": 0.11470031326651953,
"volume": 235.39604410026638,
"volume_molar": 5.250326340440637,
"formula_full": "Sn1 H14 C8 O4",
"formula_reduced": "SnH14(C2O)4",
"formula_anonymous": "AB4C8D14",
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},
{
"id": "jvasp-2322",
"created_at": "2022-09-04T14:36:40.349105Z",
"updated_at": "2022-09-04T14:36:40.349130Z",
"structure_string": "Dy2 Ag2 Te4\n1.0\n7.086100 0.000000 0.000000\n0.000000 7.086100 0.000000\n0.000000 0.000000 4.687971\nDy Ag Te\n2 2 4\ndirect\n0.500000 0.000000 0.187438 Dy\n0.000000 0.500000 0.812562 Dy\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.202672 0.297328 0.295222 Te\n0.702672 0.202672 0.704778 Te\n0.797328 0.702672 0.295222 Te\n0.297328 0.797328 0.704778 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.414958127541576,
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"volume": 235.39621215689692,
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"formula_full": "Dy2 Ag2 Te4",
"formula_reduced": "DyAgTe2",
"formula_anonymous": "ABC2",
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"spacegroup": 113
}
]
}