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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=582",
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"results": [
{
"id": "jvasp-101031",
"created_at": "2022-09-04T14:36:40.997902Z",
"updated_at": "2022-09-04T14:36:40.997922Z",
"structure_string": "Ti1 Mn1 Ir2\n1.0\n3.774108 -0.000000 2.178982\n1.258036 3.558263 2.178982\n-0.000000 -0.000000 4.357965\nTi Mn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500000 0.499999 Mn\n0.250000 0.250000 0.249999 Ir\n0.750001 0.749999 0.749998 Ir\n",
"nsites": 4,
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"elements": [
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"Mn",
"Ir"
],
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"density": 13.82467957967059,
"density_atomic": 0.06834769690466394,
"volume": 58.52428364308273,
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"formula_full": "Ti1 Mn1 Ir2",
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{
"id": "jvasp-40220",
"created_at": "2022-09-04T14:38:07.197767Z",
"updated_at": "2022-09-04T14:38:07.197791Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.887412 2.821750 3.276923\n-0.000000 -5.643497 3.276923\n4.887413 2.821748 3.276923\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.217369 0.780050 0.723768 H\n0.723768 0.217368 0.780051 H\n0.975820 0.708834 0.647431 H\n0.647431 0.975821 0.708834 H\n0.352568 0.024177 0.291165 H\n0.219948 0.276229 0.782632 H\n0.276230 0.782632 0.219948 H\n0.780050 0.723770 0.217367 H\n0.782629 0.219949 0.276230 H\n0.291165 0.352567 0.024178 H\n0.708832 0.647431 0.975822 H\n0.024178 0.291165 0.352567 H\n0.233883 0.229076 0.921135 O\n0.078864 0.766118 0.770924 O\n0.770924 0.078863 0.766119 O\n0.229075 0.921137 0.233881 O\n0.766118 0.770924 0.078863 O\n0.921136 0.233882 0.229076 O\n0.450495 0.766470 0.621802 F\n0.378197 0.549504 0.233529 F\n0.549504 0.233530 0.378196 F\n0.766470 0.621802 0.450494 F\n0.233529 0.378196 0.549504 F\n0.621802 0.450495 0.766470 F\n",
"nsites": 26,
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"elements": [
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"Mn",
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"O",
"F"
],
"chemical_system": "F-H-Mn-O-Ti",
"density": 1.9896047695371035,
"density_atomic": 0.09588673640093225,
"volume": 271.15324784113955,
"volume_molar": 6.280473177040417,
"formula_full": "Ti1 Mn1 H12 O6 F6",
"formula_reduced": "TiMnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy_above_hull": 2.520584933450486,
"spacegroup": 148
},
{
"id": "jvasp-26005",
"created_at": "2022-09-04T14:38:35.427338Z",
"updated_at": "2022-09-04T14:38:35.427360Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n6.479960 0.002749 -0.679921\n-0.755280 6.435795 -0.679921\n0.002444 0.002749 6.515533\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.806825 0.588755 0.949130 H\n0.411245 0.050870 0.193175 H\n0.050869 0.193174 0.411245 H\n0.193174 0.411245 0.050870 H\n0.675866 0.190629 0.819328 H\n0.190628 0.819328 0.675866 H\n0.819328 0.675866 0.190629 H\n0.324133 0.809371 0.180672 H\n0.809371 0.180672 0.324134 H\n0.180671 0.324134 0.809371 H\n0.588754 0.949130 0.806825 H\n0.949130 0.806825 0.588755 H\n0.694982 0.059391 0.878451 O\n0.878451 0.694982 0.059390 O\n0.305018 0.940609 0.121549 O\n0.940609 0.121549 0.305018 O\n0.121548 0.305018 0.940609 O\n0.059390 0.878451 0.694982 O\n0.656424 0.431075 0.741137 F\n0.431075 0.741137 0.656424 F\n0.741137 0.656424 0.431075 F\n0.343575 0.568924 0.258863 F\n0.568924 0.258863 0.343575 F\n0.258862 0.343575 0.568924 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"O",
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],
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"density": 1.9851660085077159,
"density_atomic": 0.09567281536732383,
"volume": 271.75953691940856,
"volume_molar": 6.2945160930811355,
"formula_full": "Ti1 Mn1 H12 O6 F6",
"formula_reduced": "TiMnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy_above_hull": 2.520441471912025,
"spacegroup": 148
},
{
"id": "jvasp-79958",
"created_at": "2022-09-04T14:37:03.430378Z",
"updated_at": "2022-09-04T14:37:03.430394Z",
"structure_string": "Ti1 Mn1 Co2\n1.0\n0.000005 2.911132 2.911132\n2.911132 0.000004 2.911131\n2.911131 2.911131 0.000004\nTi Mn Co\n1 1 2\ndirect\n0.749998 0.750001 0.750000 Ti\n0.250002 0.250001 0.250002 Mn\n0.999998 0.000001 0.000001 Co\n0.499999 0.500001 0.500000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Co"
],
"chemical_system": "Co-Mn-Ti",
"density": 7.426440740176434,
"density_atomic": 0.08106726001685974,
"volume": 49.341744116775516,
"volume_molar": 7.4285732103781,
"formula_full": "Ti1 Mn1 Co2",
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"spacegroup": 225
},
{
"id": "jvasp-66781",
"created_at": "2022-09-04T14:36:20.498097Z",
"updated_at": "2022-09-04T14:36:20.498125Z",
"structure_string": "Ti1 Mn1 Be2\n1.0\n-1.721518 1.721518 3.706192\n1.721518 -1.721518 3.706192\n1.721518 1.721518 -3.706192\nTi Mn Be\n1 1 2\ndirect\n0.750000 0.250000 0.500001 Ti\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500001 Be\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mn",
"Be"
],
"chemical_system": "Be-Mn-Ti",
"density": 4.5667864850620035,
"density_atomic": 0.09104350098546975,
"volume": 43.93504156478327,
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"formula_full": "Ti1 Mn1 Be2",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-100622",
"created_at": "2022-09-04T14:36:40.224093Z",
"updated_at": "2022-09-04T14:36:40.224108Z",
"structure_string": "Ti3 Mn3 As3\n1.0\n6.405151 0.000000 -0.000000\n-3.202575 5.547024 0.000000\n0.000000 -0.000000 3.522364\nTi Mn As\n3 3 3\ndirect\n0.588776 -0.000000 0.000000 Ti\n-0.000001 0.588775 0.000000 Ti\n0.411224 0.411224 0.000000 Ti\n0.248570 -0.000000 0.499999 Mn\n-0.000000 0.248569 0.499999 Mn\n0.751429 0.751430 0.499999 Mn\n0.333332 0.666666 0.499999 As\n0.666666 0.333333 0.499999 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"As"
],
"chemical_system": "As-Mn-Ti",
"density": 7.07455689332535,
"density_atomic": 0.07191489622890802,
"volume": 125.14792444881844,
"volume_molar": 8.373982409473667,
"formula_full": "Ti3 Mn3 As3",
"formula_reduced": "TiMnAs",
"formula_anonymous": "ABC",
"energy_above_hull": 2.869999108237548,
"spacegroup": 189
},
{
"id": "jvasp-30351",
"created_at": "2022-09-04T14:36:40.249643Z",
"updated_at": "2022-09-04T14:36:40.249661Z",
"structure_string": "Ti1 Mn5 O12\n1.0\n2.423885 4.210393 0.459609\n-2.454592 4.215986 0.229804\n0.416125 0.722827 9.105253\nTi Mn O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.145070 0.709862 0.499999 Mn\n0.666729 0.666542 -0.000000 Mn\n0.333271 0.333459 -0.000000 Mn\n0.854929 0.290140 0.500000 Mn\n0.499999 0.000001 0.500000 Mn\n0.038058 0.351983 0.889888 O\n0.313927 0.000000 0.110266 O\n0.609959 0.351983 0.110112 O\n0.801921 0.658926 0.601340 O\n0.125768 0.000001 0.625942 O\n0.198078 0.341076 0.398659 O\n0.539154 0.658925 0.398659 O\n0.686071 0.000002 0.889734 O\n0.390040 0.648019 0.889888 O\n-0.038058 0.648018 0.110111 O\n0.460845 0.341077 0.601340 O\n0.874230 0.000001 0.374058 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.60544022817352,
"density_atomic": 0.09702126977010933,
"volume": 185.52632884161144,
"volume_molar": 6.207031483167955,
"formula_full": "Ti1 Mn5 O12",
"formula_reduced": "TiMn5O12",
"formula_anonymous": "AB5C12",
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"spacegroup": 12
},
{
"id": "jvasp-44409",
"created_at": "2022-09-04T14:37:52.746394Z",
"updated_at": "2022-09-04T14:37:52.746413Z",
"structure_string": "Ti1 Mn3 P4 O16\n1.0\n0.000000 4.861464 -0.005624\n5.923740 0.000000 0.000000\n0.000000 -0.032490 -9.809450\nTi Mn P O\n1 3 4 16\ndirect\n0.943669 0.500000 0.275787 Ti\n0.077032 0.000000 0.718210 Mn\n0.431475 0.000000 0.220246 Mn\n0.580793 0.500000 0.780178 Mn\n0.107876 0.500000 0.596963 P\n0.370912 0.500000 0.091072 P\n0.608533 0.000000 0.903474 P\n0.910979 0.000000 0.409429 P\n0.771926 0.791906 0.334462 O\n0.796258 0.500000 0.618726 O\n0.675019 0.500000 0.132977 O\n0.754854 0.204856 0.833763 O\n0.754854 0.795144 0.833763 O\n0.655378 0.000000 0.057788 O\n0.338553 0.500000 0.937927 O\n0.220679 0.000000 0.387852 O\n0.215467 0.300939 0.164567 O\n0.295773 0.000000 0.877301 O\n0.771926 0.208094 0.334462 O\n0.255238 0.705193 0.663095 O\n0.255238 0.294807 0.663095 O\n0.151990 0.500000 0.439193 O\n0.215467 0.699061 0.164567 O\n0.840098 0.000000 0.561098 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
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"density": 3.483187629275651,
"density_atomic": 0.08495752601386614,
"volume": 282.49410177131216,
"volume_molar": 7.088413519735863,
"formula_full": "Ti1 Mn3 P4 O16",
"formula_reduced": "TiMn3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.468094919061303,
"spacegroup": 6
},
{
"id": "jvasp-44636",
"created_at": "2022-09-04T14:38:34.307182Z",
"updated_at": "2022-09-04T14:38:34.307210Z",
"structure_string": "Ti2 Mn6 O16\n1.0\n2.853628 -4.942630 -0.000000\n2.853628 4.942630 -0.000000\n-0.000000 0.000000 8.967880\nTi Mn O\n2 6 16\ndirect\n0.666667 0.333333 0.504722 Ti\n0.333333 0.666667 0.004722 Ti\n0.335894 0.167947 0.786684 Mn\n0.832054 0.664106 0.786684 Mn\n0.832054 0.167947 0.786684 Mn\n0.167947 0.832054 0.286684 Mn\n0.167947 0.335894 0.286684 Mn\n0.664106 0.832054 0.286684 Mn\n0.165259 0.330518 0.899441 O\n0.333333 0.666667 0.397228 O\n0.481102 0.962204 0.166442 O\n0.037796 0.518898 0.166442 O\n0.834741 0.165259 0.399441 O\n0.165259 0.834741 0.899441 O\n0.962204 0.481102 0.666442 O\n0.000000 0.000000 0.682508 O\n0.834741 0.669482 0.399441 O\n0.000000 0.000000 0.182508 O\n0.481102 0.518898 0.166442 O\n0.666667 0.333333 0.897228 O\n0.518898 0.481102 0.666442 O\n0.330518 0.165259 0.399441 O\n0.518898 0.037796 0.666442 O\n0.669482 0.834741 0.899441 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.09487155068352313,
"volume": 252.97362409580825,
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"formula_full": "Ti2 Mn6 O16",
"formula_reduced": "TiMn3O8",
"formula_anonymous": "AB3C8",
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"spacegroup": 186
},
{
"id": "jvasp-112831",
"created_at": "2022-09-04T14:38:43.655941Z",
"updated_at": "2022-09-04T14:38:43.655965Z",
"structure_string": "Ti1 Mn3 O8\n1.0\n4.872974 -0.127417 2.701160\n1.532426 4.627503 2.701160\n-0.181365 -0.127417 5.568594\nTi Mn O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.499999 0.000000 Mn\n0.499999 -0.000001 0.500000 Mn\n0.000000 0.499999 0.500000 Mn\n0.738175 0.738174 0.738175 O\n0.242735 0.242735 0.730236 O\n0.242736 0.730235 0.242735 O\n0.261825 0.261825 0.261825 O\n0.730235 0.242735 0.242736 O\n0.757265 0.757264 0.269765 O\n0.757264 0.269763 0.757265 O\n0.269764 0.757263 0.757265 O\n",
"nsites": 12,
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],
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"density": 4.347020152483428,
"density_atomic": 0.092210809725396,
"volume": 130.1365863257901,
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"formula_full": "Ti1 Mn3 O8",
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"formula_anonymous": "AB3C8",
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"spacegroup": 166
},
{
"id": "jvasp-79988",
"created_at": "2022-09-04T14:36:53.040332Z",
"updated_at": "2022-09-04T14:36:53.040361Z",
"structure_string": "Ti1 Mn2 W1\n1.0\n-0.000000 2.973901 2.973901\n2.973901 0.000000 2.973901\n2.973901 2.973901 -0.000000\nTi Mn W\n1 2 1\ndirect\n0.249999 0.249999 0.249999 Ti\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500001 0.500001 Mn\n0.750000 0.750000 0.750000 W\n",
"nsites": 4,
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"elements": [
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],
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"volume": 52.60287928534311,
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"formula_full": "Ti1 Mn2 W1",
"formula_reduced": "TiMn2W",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-39672",
"created_at": "2022-09-04T14:37:46.499249Z",
"updated_at": "2022-09-04T14:37:46.499273Z",
"structure_string": "Ti1 Mn2 V1\n1.0\n0.000008 2.914735 2.914737\n2.914734 0.000007 2.914738\n2.914732 2.914734 0.000009\nTi Mn V\n1 2 1\ndirect\n0.250002 0.250001 0.250000 Ti\n0.000003 0.999998 0.000000 Mn\n0.500000 0.500001 0.499999 Mn\n0.750003 0.750001 0.749999 V\n",
"nsites": 4,
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"elements": [
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"V"
],
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"density": 6.997034934991712,
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"volume": 49.52510849409016,
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"formula_full": "Ti1 Mn2 V1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}