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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_full&page=630",
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"results": [
{
"id": "jvasp-41631",
"created_at": "2022-09-04T14:37:36.829836Z",
"updated_at": "2022-09-04T14:37:36.829860Z",
"structure_string": "Ti1 Mn2 Al1\n1.0\n-0.000000 2.972353 2.972353\n2.972353 -0.000000 2.972353\n2.972353 2.972353 -0.000000\nTi Mn Al\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250001 0.250001 0.250001 Al\n",
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],
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"density": 5.840402087158493,
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"formula_full": "Ti1 Mn2 Al1",
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},
{
"id": "jvasp-116838",
"created_at": "2022-09-04T14:38:46.070123Z",
"updated_at": "2022-09-04T14:38:46.070153Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.464102 0.043994 1.753722\n0.265945 6.458778 1.753722\n0.007665 0.007406 5.591682\nTi Mn V O\n1 1 4 12\ndirect\n0.086290 0.913710 0.499999 Ti\n0.915645 0.084354 -0.000000 Mn\n0.803102 0.604437 0.009932 V\n0.610818 0.801119 0.509490 V\n0.395563 0.196898 -0.009933 V\n0.198881 0.389183 0.490509 V\n0.182403 0.028003 0.108469 O\n0.383575 0.332777 0.675712 O\n0.365101 0.922332 0.497290 O\n0.333970 0.387101 0.176479 O\n0.667223 0.616425 0.324287 O\n0.817599 0.971089 0.373461 O\n0.612899 0.666030 0.823520 O\n0.077669 0.634900 0.502709 O\n0.905761 0.357405 0.025148 O\n0.971997 0.817597 0.891530 O\n0.642594 0.094240 0.974852 O\n0.028910 0.182402 0.626538 O\n",
"nsites": 18,
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"V",
"O"
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"density_atomic": 0.07717978656650158,
"volume": 233.221686671683,
"volume_molar": 7.8027434745638375,
"formula_full": "Ti1 Mn1 V4 O12",
"formula_reduced": "TiMnV4O12",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 3.665244687484035,
"spacegroup": 5
},
{
"id": "jvasp-42437",
"created_at": "2022-09-04T14:37:29.529228Z",
"updated_at": "2022-09-04T14:37:29.529265Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.706343 -0.028169 -0.047890\n-0.742167 6.665209 0.047890\n-1.443402 1.297068 5.266675\nTi Mn V O\n1 1 4 12\ndirect\n0.913830 0.913831 0.250000 Ti\n0.084817 0.084817 0.750001 Mn\n0.197511 0.604811 0.762741 V\n0.389040 0.801124 0.261216 V\n0.604811 0.197510 0.737260 V\n0.801123 0.389041 0.238785 V\n0.817173 0.027701 0.859604 O\n0.616018 0.331365 0.421947 O\n0.634168 0.920402 0.248037 O\n0.668861 0.386302 0.925137 O\n0.331365 0.616018 0.078054 O\n0.182037 0.969899 0.122821 O\n0.386302 0.668861 0.574864 O\n0.920402 0.634168 0.251964 O\n0.097485 0.357455 0.774121 O\n0.027702 0.817173 0.640397 O\n0.357455 0.097485 0.725880 O\n0.969899 0.182037 0.377180 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-Ti-V",
"density": 3.5307764629566396,
"density_atomic": 0.07676669604243369,
"volume": 234.47667970561466,
"volume_molar": 7.844730945136926,
"formula_full": "Ti1 Mn1 V4 O12",
"formula_reduced": "TiMnV4O12",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 3.665903020817368,
"spacegroup": 5
},
{
"id": "jvasp-41623",
"created_at": "2022-09-04T14:37:42.022822Z",
"updated_at": "2022-09-04T14:37:42.022850Z",
"structure_string": "Ti1 Mn1 Rh2\n1.0\n0.000000 3.067309 3.067309\n3.067309 0.000000 3.067309\n3.067309 3.067309 0.000000\nTi Mn Rh\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Ti\n0.250001 0.250001 0.250001 Mn\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Rh"
],
"chemical_system": "Mn-Rh-Ti",
"density": 8.87901963574562,
"density_atomic": 0.06930385758231383,
"volume": 57.71684491370636,
"volume_molar": 8.689474107335744,
"formula_full": "Ti1 Mn1 Rh2",
"formula_reduced": "TiMnRh2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.3264903936781614,
"spacegroup": 225
},
{
"id": "jvasp-43226",
"created_at": "2022-09-04T14:35:56.025266Z",
"updated_at": "2022-09-04T14:35:56.025296Z",
"structure_string": "Ti1 Mn1 O4\n1.0\n5.401709 0.243803 0.000000\n2.583268 4.750224 0.000000\n-3.992489 -2.497014 2.657604\nTi Mn O\n1 1 4\ndirect\n0.750000 0.249999 0.499999 Ti\n0.000000 0.000000 0.000000 Mn\n0.537900 0.037900 0.499999 O\n0.201271 0.201270 -0.000000 O\n0.962100 0.462099 0.499999 O\n0.798731 0.798728 -0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.163985933376882,
"density_atomic": 0.09020040211756114,
"volume": 66.51855046255784,
"volume_molar": 6.676401233944774,
"formula_full": "Ti1 Mn1 O4",
"formula_reduced": "TiMnO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.860758262452108,
"spacegroup": 119
},
{
"id": "jvasp-115240",
"created_at": "2022-09-04T14:38:45.527418Z",
"updated_at": "2022-09-04T14:38:45.527432Z",
"structure_string": "Ti1 Mn1 O4\n1.0\n-1.877932 1.877932 4.699906\n1.877932 -1.877932 4.699906\n1.877932 1.877932 -4.699906\nTi Mn O\n1 1 4\ndirect\n0.749999 0.250000 0.499999 Ti\n0.000000 0.000000 0.000000 Mn\n0.962156 0.462158 0.499999 O\n0.798460 0.798460 0.000000 O\n0.537841 0.037842 0.499999 O\n0.201540 0.201540 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.1777566808459365,
"density_atomic": 0.09049870450835733,
"volume": 66.29929160417888,
"volume_molar": 6.654394438810857,
"formula_full": "Ti1 Mn1 O4",
"formula_reduced": "TiMnO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.859351595785441,
"spacegroup": 119
},
{
"id": "jvasp-107027",
"created_at": "2022-09-04T14:36:59.357208Z",
"updated_at": "2022-09-04T14:36:59.357220Z",
"structure_string": "Ti1 Mn1 Ni4 Sn2\n1.0\n4.116209 0.000208 6.165130\n1.869119 3.667366 6.165130\n0.000339 0.000208 7.412963\nTi Mn Ni Sn\n1 1 4 2\ndirect\n0.500000 0.500001 0.499999 Ti\n0.000000 0.000000 0.000000 Mn\n0.623001 0.623002 0.623000 Ni\n0.126386 0.126386 0.126386 Ni\n0.873614 0.873616 0.873613 Ni\n0.376999 0.377000 0.376998 Ni\n0.251632 0.251633 0.251632 Sn\n0.748367 0.748369 0.748366 Sn\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"Ni",
"Sn"
],
"chemical_system": "Mn-Ni-Sn-Ti",
"density": 8.533447681845253,
"density_atomic": 0.07149877457666283,
"volume": 111.89002954760007,
"volume_molar": 8.422718844702585,
"formula_full": "Ti1 Mn1 Ni4 Sn2",
"formula_reduced": "TiMn(Ni2Sn)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.8660160718390808,
"spacegroup": 166
},
{
"id": "jvasp-108817",
"created_at": "2022-09-04T14:38:01.860058Z",
"updated_at": "2022-09-04T14:38:01.860086Z",
"structure_string": "Ti1 Mn1 N2\n1.0\n2.544753 -0.002242 1.392105\n1.140679 0.789561 6.976140\n-0.016765 -0.011604 18.144209\nTi Mn N\n1 1 2\ndirect\n-0.000000 -0.000056 0.500012 Ti\n0.000000 -0.000004 -0.000008 Mn\n0.000000 0.524892 0.570869 N\n0.000000 0.475077 0.429124 N\n",
"nsites": 4,
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"elements": [
"Ti",
"Mn",
"N"
],
"chemical_system": "Mn-N-Ti",
"density": 5.917648108578542,
"density_atomic": 0.10896600977124624,
"volume": 36.708694834263014,
"volume_molar": 5.52662318519542,
"formula_full": "Ti1 Mn1 N2",
"formula_reduced": "TiMnN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.33348801867816,
"spacegroup": 164
},
{
"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": [
"Ti",
"Mn",
"Ir"
],
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"density": 13.82467957967059,
"density_atomic": 0.06834769690466394,
"volume": 58.52428364308273,
"volume_molar": 8.811036849420246,
"formula_full": "Ti1 Mn1 Ir2",
"formula_reduced": "TiMnIr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.18288694367816,
"spacegroup": 225
},
{
"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,
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"Mn",
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],
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"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-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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"density_atomic": 0.09588673640093225,
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"formula_full": "Ti1 Mn1 H12 O6 F6",
"formula_reduced": "TiMnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
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"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,
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"elements": [
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],
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"density": 7.426440740176434,
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"volume": 49.341744116775516,
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"formula_full": "Ti1 Mn1 Co2",
"formula_reduced": "TiMnCo2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}