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"results": [
{
"id": "jvasp-9254",
"created_at": "2022-09-04T14:38:11.337888Z",
"updated_at": "2022-09-04T14:38:11.337907Z",
"structure_string": "Ca4 Ti4 O8\n1.0\n3.014439 -0.008686 0.018296\n-1.482502 8.155186 -0.146497\n-0.052057 -0.630652 8.303838\nCa Ti O\n4 4 8\ndirect\n0.731092 0.962220 0.326682 Ca\n0.268908 0.037780 0.673319 Ca\n0.876389 0.252941 0.059577 Ca\n0.123612 0.747059 0.940423 Ca\n0.584283 0.668307 0.597260 Ti\n0.050341 0.600848 0.278467 Ti\n0.949659 0.399152 0.721533 Ti\n0.415717 0.331693 0.402740 Ti\n0.852215 0.204340 0.532988 O\n0.529749 0.559248 0.805120 O\n0.470252 0.440753 0.194881 O\n0.147785 0.795661 0.467012 O\n0.686562 0.873075 0.774593 O\n0.618039 0.736066 0.159014 O\n0.313438 0.126925 0.225407 O\n0.381962 0.263935 0.840987 O\n",
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{
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"created_at": "2022-09-04T14:37:11.981952Z",
"updated_at": "2022-09-04T14:37:11.981974Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n7.590095 -0.000000 0.000000\n-0.000000 7.590095 0.000000\n0.000000 0.000000 14.435256\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.332528 Ca\n0.000000 0.000000 0.667472 Ca\n0.500000 0.500000 0.167472 Ca\n0.500000 0.500000 0.832528 Ca\n0.815641 0.184358 0.500000 I\n0.684358 0.684358 0.000000 I\n0.707897 0.707897 0.680251 I\n0.707897 0.707897 0.319749 I\n0.292102 0.292102 0.680251 I\n0.184358 0.815641 0.500000 I\n0.315641 0.315641 0.000000 I\n0.792102 0.207898 0.180251 I\n0.207898 0.792102 0.819749 I\n0.207898 0.792102 0.180251 I\n0.292102 0.292102 0.319749 I\n0.792102 0.207898 0.819749 I\n",
"nsites": 18,
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"elements": [
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"Ca",
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"density_atomic": 0.0216448007101547,
"volume": 831.6084883865558,
"volume_molar": 27.82257430152591,
"formula_full": "Ba2 Ca4 I12",
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},
{
"id": "jvasp-66198",
"created_at": "2022-09-04T14:35:41.655530Z",
"updated_at": "2022-09-04T14:35:41.655567Z",
"structure_string": "Ba1 Sb1 Cl1\n1.0\n0.000000 3.969662 3.969662\n3.969662 0.000000 3.969662\n3.969662 3.969662 0.000000\nBa Sb Cl\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"Sb",
"Cl"
],
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"density_atomic": 0.023978977991403243,
"volume": 125.10958561601485,
"volume_molar": 25.114251166830424,
"formula_full": "Ba1 Sb1 Cl1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-116337",
"created_at": "2022-09-04T14:38:50.579879Z",
"updated_at": "2022-09-04T14:38:50.579900Z",
"structure_string": "Mn1 F3\n1.0\n3.792050 0.114916 -0.538043\n0.217032 -2.936050 0.242208\n1.306798 -2.262745 -4.232863\nMn F\n1 3\ndirect\n0.411718 0.100903 0.897731 Mn\n0.911698 0.100931 0.897747 F\n0.553989 -0.225376 0.597893 F\n0.269340 0.427229 0.197580 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"F"
],
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"density": 3.909154202998719,
"density_atomic": 0.08412683774903597,
"volume": 47.54725254184224,
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"formula_full": "Mn1 F3",
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"spacegroup": 2
},
{
"id": "jvasp-34433",
"created_at": "2022-09-04T14:38:14.382832Z",
"updated_at": "2022-09-04T14:38:14.382850Z",
"structure_string": "Li3 Mn3 Fe3 F18\n1.0\n4.284180 -7.420418 -0.000000\n4.284180 7.420418 0.000000\n0.000000 0.000000 4.644262\nLi Mn Fe F\n3 3 3 18\ndirect\n-0.000000 0.701889 0.500000 Li\n0.701889 -0.000000 0.500000 Li\n0.298111 0.298111 0.500000 Li\n0.361803 -0.000000 0.000000 Mn\n0.638197 0.638197 0.000000 Mn\n-0.000000 0.361803 0.000000 Mn\n0.333333 0.666667 0.502680 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.497319 Fe\n0.419955 0.543862 0.731389 F\n0.455641 0.220767 0.724267 F\n0.220767 0.455641 0.275733 F\n0.234874 0.779233 0.275733 F\n0.544359 0.765126 0.275733 F\n0.456138 0.876093 0.731389 F\n0.123907 0.580045 0.731389 F\n0.543862 0.419955 0.268611 F\n0.100516 0.212621 0.776143 F\n0.580045 0.123907 0.268611 F\n0.112105 0.899484 0.776143 F\n0.765126 0.544359 0.724267 F\n0.787378 0.887894 0.776143 F\n0.899484 0.112105 0.223856 F\n0.887894 0.787378 0.223856 F\n0.212621 0.100516 0.223856 F\n0.876093 0.456138 0.268611 F\n0.779233 0.234874 0.724267 F\n",
"nsites": 27,
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"elements": [
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"Mn",
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"F"
],
"chemical_system": "F-Fe-Li-Mn",
"density": 3.909135364401023,
"density_atomic": 0.09143679119625292,
"volume": 295.28595269763207,
"volume_molar": 6.5861243392438595,
"formula_full": "Li3 Mn3 Fe3 F18",
"formula_reduced": "LiMnFeF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 150
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{
"id": "jvasp-57550",
"created_at": "2022-09-04T14:37:10.588444Z",
"updated_at": "2022-09-04T14:37:10.588461Z",
"structure_string": "Rb6 Mn2 F14\n1.0\n7.989778 -0.000000 -0.000000\n-0.000000 7.989778 -0.000000\n0.000000 0.000000 5.913390\nRb Mn F\n6 2 14\ndirect\n0.188547 0.688547 0.500000 Rb\n0.688547 0.811453 0.500000 Rb\n0.311453 0.188547 0.500000 Rb\n0.811453 0.311453 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.338159 0.161842 0.000000 F\n0.838159 0.338159 0.000000 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n0.613026 0.113026 0.221772 F\n0.113026 0.386974 0.221772 F\n0.113026 0.386974 0.778228 F\n0.386974 0.886975 0.221772 F\n0.886975 0.613026 0.778228 F\n0.661842 0.838159 0.000000 F\n0.613026 0.113026 0.778228 F\n0.386974 0.886975 0.778228 F\n0.886975 0.613026 0.221772 F\n0.161842 0.661842 0.000000 F\n",
"nsites": 22,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Mn-Rb",
"density": 3.9091203731570734,
"density_atomic": 0.05827962296807981,
"volume": 377.4904311246071,
"volume_molar": 10.333184144479404,
"formula_full": "Rb6 Mn2 F14",
"formula_reduced": "Rb3MnF7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 0.0,
"spacegroup": 127
},
{
"id": "jvasp-115749",
"created_at": "2022-09-04T14:38:47.715003Z",
"updated_at": "2022-09-04T14:38:47.715022Z",
"structure_string": "Ge1 C2\n1.0\n5.322966 0.000000 0.000000\n0.000000 2.964935 0.000000\n0.000000 0.000000 2.601765\nGe C\n1 2\ndirect\n0.466599 0.000000 0.000000 Ge\n-0.033299 0.000000 0.750073 C\n-0.033299 0.000000 0.249931 C\n",
"nsites": 3,
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"elements": [
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"C"
],
"chemical_system": "C-Ge",
"density": 3.908996147218717,
"density_atomic": 0.07306078239188725,
"volume": 41.061700980814074,
"volume_molar": 8.242644771716416,
"formula_full": "Ge1 C2",
"formula_reduced": "GeC2",
"formula_anonymous": "AB2",
"energy_above_hull": 4.129258649999999,
"spacegroup": 47
},
{
"id": "jvasp-103210",
"created_at": "2022-09-04T14:36:34.422446Z",
"updated_at": "2022-09-04T14:36:34.422459Z",
"structure_string": "K1 Rb2 Ru1 F6\n1.0\n5.494500 0.000000 3.172251\n1.831500 5.180263 3.172251\n0.000000 0.000000 6.344502\nK Rb Ru F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ru\n0.224106 0.224106 0.775894 F\n0.224106 0.775894 0.775894 F\n0.775894 0.775894 0.224106 F\n0.224106 0.775894 0.224106 F\n0.775894 0.224106 0.775894 F\n0.775894 0.224106 0.224106 F\n",
"nsites": 10,
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"elements": [
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"Ru",
"F"
],
"chemical_system": "F-K-Rb-Ru",
"density": 3.9089208177994674,
"density_atomic": 0.055376113792625,
"volume": 180.58327526284089,
"volume_molar": 10.874979025346537,
"formula_full": "K1 Rb2 Ru1 F6",
"formula_reduced": "KRb2RuF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-13998",
"created_at": "2022-09-04T14:36:30.754288Z",
"updated_at": "2022-09-04T14:36:30.754320Z",
"structure_string": "Rb12 As4 Se16\n1.0\n9.648050 -0.000000 0.000000\n0.000000 10.048310 0.000000\n0.000000 0.000000 11.344404\nRb As Se\n12 4 16\ndirect\n0.649028 0.910609 0.250000 Rb\n0.149028 0.589391 0.250000 Rb\n0.850972 0.410609 0.750000 Rb\n0.350972 0.089391 0.750000 Rb\n0.054061 0.807523 0.956969 Rb\n0.554061 0.692477 0.543031 Rb\n0.445939 0.307523 0.043031 Rb\n0.945939 0.192477 0.456969 Rb\n0.945939 0.192477 0.043031 Rb\n0.445939 0.307523 0.456969 Rb\n0.554061 0.692477 0.956969 Rb\n0.054061 0.807523 0.543031 Rb\n0.729040 0.474299 0.250000 As\n0.270960 0.525701 0.750000 As\n0.770960 0.974299 0.750000 As\n0.229040 0.025701 0.250000 As\n0.309083 0.756945 0.750000 Se\n0.809083 0.743055 0.750000 Se\n0.148111 0.469408 0.576099 Se\n0.851889 0.530592 0.076100 Se\n0.351889 0.969408 0.423900 Se\n0.648111 0.030592 0.923900 Se\n0.989261 0.085378 0.750000 Se\n0.489261 0.414622 0.750000 Se\n0.010739 0.914622 0.250000 Se\n0.648111 0.030592 0.576099 Se\n0.148111 0.469408 0.923900 Se\n0.851889 0.530592 0.423900 Se\n0.351889 0.969408 0.076100 Se\n0.690917 0.243055 0.250000 Se\n0.510739 0.585378 0.250000 Se\n0.190917 0.256945 0.250000 Se\n",
"nsites": 32,
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"density": 3.9084976546357804,
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"volume": 1099.8013661454595,
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"formula_full": "Rb12 As4 Se16",
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"spacegroup": 62
},
{
"id": "jvasp-11011",
"created_at": "2022-09-04T14:37:09.897090Z",
"updated_at": "2022-09-04T14:37:09.897112Z",
"structure_string": "Mn4 Zn1 S8\n1.0\n6.876443 0.002498 0.001766\n3.440384 5.958920 0.000000\n3.440384 1.986306 5.618125\nMn Zn S\n4 1 8\ndirect\n-0.000001 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500000 0.500000 Mn\n0.499999 0.000001 0.500000 Mn\n0.500000 0.000000 0.000000 Zn\n0.263144 0.254078 0.254078 S\n0.263143 0.254079 0.728700 S\n0.263143 0.728700 0.254078 S\n0.729058 0.256980 0.256980 S\n0.270940 0.743021 0.743020 S\n0.736855 0.745922 0.271300 S\n0.736855 0.271301 0.745922 S\n0.736854 0.745923 0.745922 S\n",
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"volume": 230.13684689509512,
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"spacegroup": 166
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{
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"created_at": "2022-09-04T14:36:15.218638Z",
"updated_at": "2022-09-04T14:36:15.218661Z",
"structure_string": "La1 Hf1 Mg6\n1.0\n6.650325 -0.013879 0.000000\n-3.337182 5.752410 0.000000\n0.000000 0.000000 5.150808\nLa Hf Mg\n1 1 6\ndirect\n0.176572 0.323428 0.250000 La\n0.326240 0.173760 0.750000 Hf\n0.184190 0.842708 0.250000 Mg\n0.657292 0.315810 0.250000 Mg\n0.668775 0.831225 0.250000 Mg\n0.336785 0.684551 0.750000 Mg\n0.815450 0.163216 0.750000 Mg\n0.834698 0.665303 0.750000 Mg\n",
"nsites": 8,
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],
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"density": 3.9084053026470333,
"density_atomic": 0.040648830277496974,
"volume": 196.80763125006249,
"volume_molar": 14.81504072537564,
"formula_full": "La1 Hf1 Mg6",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-43114",
"created_at": "2022-09-04T14:36:36.151578Z",
"updated_at": "2022-09-04T14:36:36.151602Z",
"structure_string": "Li2 Fe1 O2\n1.0\n3.088222 -0.000000 -0.000000\n-1.544111 2.672472 0.000344\n-0.000000 -0.001372 5.236962\nLi Fe O\n2 1 2\ndirect\n0.333264 0.666610 0.636585 Li\n0.666655 0.333390 0.363413 Li\n0.999959 0.000000 0.000000 Fe\n0.333195 0.666471 0.245662 O\n0.666724 0.333529 0.754337 O\n",
"nsites": 5,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.9082208555365345,
"density_atomic": 0.11568282638889113,
"volume": 43.22162723783643,
"volume_molar": 5.205734462050021,
"formula_full": "Li2 Fe1 O2",
"formula_reduced": "Li2FeO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.7288664999999994,
"spacegroup": 164
}
]
}