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{
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"results": [
{
"id": "jvasp-42717",
"created_at": "2022-09-04T14:37:56.610482Z",
"updated_at": "2022-09-04T14:37:56.610520Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.265734 -0.054061 -0.005311\n0.244580 5.917744 0.010781\n0.276426 1.122394 7.595279\nLi Mn B O\n2 4 4 12\ndirect\n0.901736 0.631728 0.697654 Li\n0.098264 0.368271 0.302346 Li\n0.413790 0.426527 0.823530 Mn\n0.095560 0.062845 0.682518 Mn\n0.904440 0.937154 0.317482 Mn\n0.586210 0.573472 0.176470 Mn\n0.418234 0.752304 0.495020 B\n0.924126 0.270037 0.991331 B\n0.075873 0.729962 0.008669 B\n0.581766 0.247695 0.504980 B\n0.959527 0.670375 0.177028 O\n0.840130 0.191057 0.478303 O\n0.438157 0.351535 0.369792 O\n0.464393 0.185038 0.670775 O\n0.535607 0.814961 0.329225 O\n0.323099 0.649323 0.988749 O\n0.159870 0.808942 0.521697 O\n0.040472 0.329623 0.822973 O\n0.943241 0.836405 0.870561 O\n0.056759 0.163594 0.129439 O\n0.561843 0.648464 0.630208 O\n0.676901 0.350675 0.011251 O\n",
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],
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"density": 3.288995711043727,
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"volume": 236.72228482108716,
"volume_molar": 6.4798860010063555,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 2
},
{
"id": "jvasp-15671",
"created_at": "2022-09-04T14:36:54.144159Z",
"updated_at": "2022-09-04T14:36:54.144181Z",
"structure_string": "Er1 Ni2 B2 C1\n1.0\n3.353285 -0.000000 -1.053630\n-0.331060 3.336903 -1.053630\n-0.024065 -0.026571 5.786310\nEr Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.249999 0.750000 0.500000 Ni\n0.749998 0.250000 0.500000 Ni\n0.358047 0.358049 0.716098 B\n0.641950 0.641951 0.283902 B\n0.499999 0.500000 -0.000000 C\n",
"nsites": 6,
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"elements": [
"Er",
"Ni",
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"C"
],
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"density": 8.18656814049334,
"density_atomic": 0.09293872950969595,
"volume": 64.55866172965106,
"volume_molar": 6.479689136886396,
"formula_full": "Er1 Ni2 B2 C1",
"formula_reduced": "ErNi2B2C",
"formula_anonymous": "ABC2D2",
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"spacegroup": 139
},
{
"id": "jvasp-51685",
"created_at": "2022-09-04T14:37:27.048931Z",
"updated_at": "2022-09-04T14:37:27.048958Z",
"structure_string": "Cu4 H6 Cl2 O6\n1.0\n3.480119 2.009247 4.616139\n-3.480119 2.009247 4.616139\n-0.000000 -4.018494 4.616139\nCu H Cl O\n4 6 2 6\ndirect\n0.500001 0.500001 0.499999 Cu\n0.500000 0.500000 -0.000001 Cu\n0.500000 0.000000 0.499999 Cu\n0.000000 0.500000 0.499999 Cu\n0.821146 0.221268 0.221267 H\n0.221268 0.221268 0.821144 H\n0.221268 0.821146 0.221267 H\n0.778733 0.178855 0.778732 H\n0.778733 0.778733 0.178854 H\n0.178855 0.778733 0.778732 H\n0.820779 0.820779 0.820777 Cl\n0.179222 0.179222 0.179221 Cl\n0.267213 0.267213 0.640142 O\n0.359858 0.732788 0.732786 O\n0.732788 0.732788 0.359856 O\n0.732788 0.359858 0.732786 O\n0.640143 0.267213 0.267212 O\n0.267213 0.640143 0.267212 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"H",
"Cl",
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],
"chemical_system": "Cl-Cu-H-O",
"density": 3.6623152862847443,
"density_atomic": 0.09294262921407688,
"volume": 193.66785889540728,
"volume_molar": 6.479417260866448,
"formula_full": "Cu4 H6 Cl2 O6",
"formula_reduced": "Cu2H3ClO3",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 1.7770928297222224,
"spacegroup": 166
},
{
"id": "jvasp-116821",
"created_at": "2022-09-04T14:38:45.891398Z",
"updated_at": "2022-09-04T14:38:45.891414Z",
"structure_string": "Li6 Mn6 O6 F10\n1.0\n5.125403 0.001523 2.710348\n-1.927182 9.762333 -2.550601\n0.073931 -0.000626 6.059675\nLi Mn O F\n6 6 6 10\ndirect\n0.183644 0.568078 0.199397 Li\n0.676767 0.065978 0.713250 Li\n0.883531 0.613783 0.843712 Li\n0.379674 0.110865 0.351545 Li\n-0.001223 0.014926 0.018763 Li\n0.503686 0.517810 0.511802 Li\n0.937107 0.311824 0.438007 Mn\n0.921320 0.307421 0.944226 Mn\n0.422157 0.807593 0.443976 Mn\n0.437763 0.812324 0.937055 Mn\n0.441972 0.307481 0.944237 Mn\n0.942288 0.808081 0.442234 Mn\n0.078836 0.695984 0.532235 O\n0.577441 0.196684 0.041542 O\n0.310377 0.903881 0.279971 O\n0.567880 0.720978 0.590635 O\n0.071190 0.216804 0.075013 O\n0.804722 0.408499 0.798664 O\n0.315840 0.450591 0.307970 F\n0.301553 0.429493 0.826731 F\n0.799895 0.931269 0.335396 F\n0.557019 0.685543 0.041491 F\n0.052126 0.174305 0.562569 F\n0.088212 0.685737 0.038099 F\n0.560454 0.174183 0.561941 F\n0.826866 0.450109 0.306888 F\n0.320163 0.939891 0.829920 F\n0.788737 0.939869 0.832727 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
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"density": 3.6228028788598485,
"density_atomic": 0.09294369550413176,
"volume": 301.2576576402138,
"volume_molar": 6.479342926204489,
"formula_full": "Li6 Mn6 O6 F10",
"formula_reduced": "Li3Mn3O3F5",
"formula_anonymous": "A3B3C3D5",
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"spacegroup": 8
},
{
"id": "jvasp-45900",
"created_at": "2022-09-04T14:38:05.142701Z",
"updated_at": "2022-09-04T14:38:05.142715Z",
"structure_string": "Li2 Fe1 C2 O6\n1.0\n4.941055 0.154657 0.201127\n-2.673726 -1.213924 -4.469202\n-2.295463 5.419934 -0.099010\nLi Fe C O\n2 1 2 6\ndirect\n0.500001 0.499999 0.500000 Li\n0.500003 0.000000 0.499999 Li\n0.000001 0.000000 -0.000001 Fe\n0.155965 0.577982 0.760116 C\n0.844038 0.422018 0.239883 C\n0.001139 0.710151 0.757663 O\n0.001124 0.290989 0.757663 O\n0.457373 0.728673 0.740557 O\n0.542631 0.271328 0.259442 O\n0.998881 0.709010 0.242336 O\n0.998864 0.289849 0.242336 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.6622488573480902,
"density_atomic": 0.09294421295816176,
"volume": 118.35056374033292,
"volume_molar": 6.479306853360336,
"formula_full": "Li2 Fe1 C2 O6",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.3073460454545454,
"spacegroup": 12
},
{
"id": "jvasp-51019",
"created_at": "2022-09-04T14:37:28.808516Z",
"updated_at": "2022-09-04T14:37:28.808539Z",
"structure_string": "Ba2 H8 O6\n1.0\n0.000000 6.280276 0.196795\n4.181743 0.000000 0.000000\n0.000000 -2.633479 -6.637349\nBa H O\n2 8 6\ndirect\n0.863064 0.250000 0.712909 Ba\n0.136936 0.749999 0.287090 Ba\n0.617932 0.749999 0.890011 H\n0.382069 0.250000 0.109988 H\n0.247777 0.749999 0.867640 H\n0.752223 0.250000 0.132359 H\n0.673959 0.557039 0.325134 H\n0.673959 0.942960 0.325134 H\n0.326041 0.442961 0.674866 H\n0.326041 0.057039 0.674866 H\n0.617948 0.749999 0.380900 O\n0.382052 0.250000 0.619100 O\n0.783764 0.749999 0.919963 O\n0.216236 0.250000 0.080037 O\n0.197438 0.749999 0.718950 O\n0.802562 0.250000 0.281049 O\n",
"nsites": 16,
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"elements": [
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"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.6531121547772947,
"density_atomic": 0.09294427040120777,
"volume": 172.14616813853743,
"volume_molar": 6.479302848905623,
"formula_full": "Ba2 H8 O6",
"formula_reduced": "BaH4O3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.31885455875,
"spacegroup": 11
},
{
"id": "jvasp-12575",
"created_at": "2022-09-04T14:36:54.415119Z",
"updated_at": "2022-09-04T14:36:54.415143Z",
"structure_string": "Ba2 H8 O6\n1.0\n3.944513 0.000000 0.000000\n0.000000 6.322099 0.000000\n0.000000 0.000000 6.902918\nBa H O\n2 8 6\ndirect\n0.000000 0.646632 0.752986 Ba\n0.000000 0.353368 0.252986 Ba\n0.500000 0.302970 0.610984 H\n0.500000 0.697030 0.110984 H\n0.500000 0.984558 0.582358 H\n0.500000 0.015442 0.082358 H\n0.202197 0.124985 0.810262 H\n0.797802 0.875015 0.310262 H\n0.202197 0.875015 0.310262 H\n0.797802 0.124985 0.810262 H\n0.000000 0.205334 0.864805 O\n0.500000 0.564924 0.036596 O\n0.500000 0.971638 0.723649 O\n0.500000 0.028362 0.223648 O\n0.000000 0.794666 0.364805 O\n0.500000 0.435076 0.536596 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.653195948555265,
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"volume": 172.14221960196983,
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"formula_full": "Ba2 H8 O6",
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"spacegroup": 26
},
{
"id": "jvasp-51043",
"created_at": "2022-09-04T14:36:06.814758Z",
"updated_at": "2022-09-04T14:36:06.814778Z",
"structure_string": "Mn3 Ga1 N1\n1.0\n3.774850 0.000035 -0.000005\n0.000031 3.774887 0.000014\n-0.000004 0.000015 3.774974\nMn Ga N\n3 1 1\ndirect\n0.500005 0.499983 0.000002 Mn\n0.499982 -0.000002 0.499997 Mn\n0.000015 0.500024 0.499997 Mn\n-0.000008 0.000013 0.999998 Ga\n0.500009 0.499989 0.500002 N\n",
"nsites": 5,
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],
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"volume": 53.79199102921019,
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"formula_full": "Mn3 Ga1 N1",
"formula_reduced": "Mn3GaN",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-94966",
"created_at": "2022-09-04T14:36:13.455660Z",
"updated_at": "2022-09-04T14:36:13.455681Z",
"structure_string": "Bi1 B6\n1.0\n4.222853 0.000000 0.000000\n0.000000 4.222853 0.000000\n-0.000000 -0.000000 4.222853\nBi B\n1 6\ndirect\n0.000000 0.000000 0.000000 Bi\n0.201766 0.500000 0.500000 B\n0.500000 0.500000 0.798233 B\n0.500000 0.500000 0.201766 B\n0.500000 0.201766 0.500000 B\n0.500000 0.798233 0.500000 B\n0.798233 0.500000 0.500000 B\n",
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"spacegroup": 221
},
{
"id": "jvasp-36845",
"created_at": "2022-09-04T14:38:02.537822Z",
"updated_at": "2022-09-04T14:38:02.537853Z",
"structure_string": "Cu2 O4 F2\n1.0\n3.010944 0.000000 0.739303\n0.444243 4.392502 -1.809265\n-3.004740 0.075357 5.736387\nCu O F\n2 4 2\ndirect\n0.852428 0.446528 0.704860 Cu\n0.147569 0.741668 0.295139 Cu\n0.055434 0.308718 0.110867 O\n0.944565 0.197851 0.889133 O\n0.442463 0.711810 0.884927 O\n0.557534 0.826883 0.115072 O\n0.745083 0.673297 0.490170 F\n0.254914 0.183127 0.509830 F\n",
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"formula_full": "Cu2 O4 F2",
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"spacegroup": 44
},
{
"id": "jvasp-74653",
"created_at": "2022-09-04T14:35:50.121571Z",
"updated_at": "2022-09-04T14:35:50.121592Z",
"structure_string": "Be2 Cr1 Si1\n1.0\n3.013880 0.000000 -0.000000\n0.000000 3.013880 0.000000\n0.000000 -0.000000 4.736998\nBe Cr Si\n2 1 1\ndirect\n0.000000 0.000000 0.765087 Be\n0.000000 0.000000 0.234913 Be\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Si\n",
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],
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"spacegroup": 123
},
{
"id": "jvasp-10941",
"created_at": "2022-09-04T14:37:12.924490Z",
"updated_at": "2022-09-04T14:37:12.924515Z",
"structure_string": "Ni4 O8\n1.0\n2.852894 0.000417 0.000295\n1.425435 6.733248 -0.001817\n1.425557 0.023932 6.720282\nNi O\n4 8\ndirect\n0.830190 0.816135 0.518413 Ni\n0.645828 0.518426 0.184866 Ni\n0.348245 0.481212 0.817266 Ni\n0.163845 0.183503 0.483722 Ni\n0.541556 0.280007 0.631821 O\n0.824184 0.628097 0.718494 O\n0.169884 0.371541 0.283640 O\n0.452491 0.719628 0.370316 O\n0.198604 0.951692 0.646047 O\n0.151329 0.644904 0.047390 O\n0.795440 0.047947 0.356088 O\n0.842746 0.354735 0.954746 O\n",
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"elements": [
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],
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"density": 4.666634633316828,
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"volume": 129.08483562070722,
"volume_molar": 6.478058750744674,
"formula_full": "Ni4 O8",
"formula_reduced": "NiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4740331333333336,
"spacegroup": 87
}
]
}