HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=4060",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=4058",
"results": [
{
"id": "jvasp-98068",
"created_at": "2022-09-04T14:35:50.734251Z",
"updated_at": "2022-09-04T14:35:50.734276Z",
"structure_string": "Ti3 H24 C12 N3 O30\n1.0\n8.939816 0.000000 0.000000\n-4.469908 7.742107 -0.000000\n-0.000000 -0.000000 10.697885\nTi H C N O\n3 24 12 3 30\ndirect\n-0.000000 0.500000 0.833333 Ti\n0.500000 0.500000 0.166667 Ti\n0.500000 0.000000 0.500000 Ti\n0.079895 0.974562 0.888904 H\n0.897808 0.263302 0.346523 H\n0.736698 0.634506 0.679857 H\n0.920105 0.894666 0.777764 H\n0.263302 0.897808 0.986811 H\n0.263302 0.365495 0.679857 H\n0.974562 0.894666 0.222237 H\n0.025439 0.920105 0.444430 H\n0.079895 0.105334 0.777764 H\n0.634506 0.736698 0.653477 H\n0.736698 0.102192 0.986811 H\n0.634506 0.897808 0.013189 H\n0.102192 0.736698 0.346523 H\n0.025439 0.105334 0.222237 H\n0.102192 0.365495 0.320144 H\n0.894666 0.920105 0.555571 H\n0.105334 0.025439 0.111096 H\n0.974562 0.079895 0.444430 H\n0.920105 0.025439 0.888904 H\n0.365495 0.102192 0.013189 H\n0.365495 0.263302 0.653477 H\n0.105334 0.079895 0.555571 H\n0.897808 0.634506 0.320144 H\n0.894666 0.974562 0.111096 H\n0.213978 0.427955 0.000000 C\n0.310078 0.689923 0.666667 C\n0.786023 0.572045 0.000000 C\n0.689923 0.379845 0.000000 C\n0.213978 0.786023 0.666667 C\n0.620155 0.310078 0.333333 C\n0.379845 0.689923 0.333333 C\n0.786023 0.213978 0.666667 C\n0.572045 0.786023 0.333333 C\n0.310078 0.620155 0.000000 C\n0.427955 0.213978 0.333333 C\n0.689923 0.310078 0.666667 C\n0.000000 0.000000 0.833333 N\n0.000000 0.000000 0.166667 N\n0.000000 0.000000 0.500000 N\n0.749461 0.749461 0.666667 O\n0.453308 0.761692 0.608076 O\n-0.000000 0.250539 0.333333 O\n0.250540 0.000000 0.000000 O\n0.927642 0.280877 0.726510 O\n0.238308 0.546692 0.725257 O\n0.719124 0.072359 0.606824 O\n0.238308 0.691617 0.941411 O\n0.691617 0.453308 0.274743 O\n0.250540 0.250539 0.666667 O\n0.072359 0.353236 0.940158 O\n0.546692 0.308384 0.058590 O\n0.353236 0.280877 0.273491 O\n0.353236 0.072359 0.393176 O\n0.761692 0.453308 0.725257 O\n0.280877 0.927641 0.606824 O\n0.646765 0.719124 0.273491 O\n0.927642 0.646765 0.940158 O\n0.749461 0.000000 0.000000 O\n0.453309 0.691617 0.058590 O\n0.719124 0.646765 0.059842 O\n0.761692 0.308384 0.941411 O\n0.308384 0.546692 0.274743 O\n-0.000000 0.749461 0.333333 O\n0.072359 0.719124 0.726510 O\n0.546692 0.238308 0.608076 O\n0.691617 0.238308 0.391924 O\n0.308384 0.761692 0.391924 O\n0.280877 0.353236 0.059842 O\n0.646765 0.927641 0.393176 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ti",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Ti",
"density": 1.87020358672584,
"density_atomic": 0.09724041911265233,
"volume": 740.4328432252901,
"volume_molar": 6.193042785041264,
"formula_full": "Ti3 H24 C12 N3 O30",
"formula_reduced": "TiH8C4NO10",
"formula_anonymous": "ABC4D8E10",
"energy_above_hull": 4.085421107638889,
"spacegroup": 181
},
{
"id": "jvasp-103887",
"created_at": "2022-09-04T14:36:51.507477Z",
"updated_at": "2022-09-04T14:36:51.507487Z",
"structure_string": "Ti1 H8 C5 O4\n1.0\n5.221229 0.109486 -0.218201\n-0.834961 5.416460 -1.253609\n0.019245 -0.085337 6.099277\nTi H C O\n1 8 5 4\ndirect\n0.048553 0.113197 0.864565 Ti\n0.266063 0.080338 0.260674 H\n0.124613 0.783942 0.091848 H\n0.450165 0.446272 0.911268 H\n0.422381 0.927006 0.014467 H\n0.225211 0.498324 0.701539 H\n0.470363 0.564597 0.392129 H\n0.675253 0.710683 0.222388 H\n0.418644 0.246238 0.633210 H\n0.314115 0.358122 0.764192 C\n0.237629 0.961247 0.088599 C\n0.800001 0.376084 0.290290 C\n0.811478 0.785960 0.563138 C\n0.672403 0.610742 0.357165 C\n0.691835 0.921004 0.713633 O\n0.880601 0.328589 0.082412 O\n0.823131 0.243366 0.421272 O\n0.060112 0.814236 0.589833 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.7326132503081475,
"density_atomic": 0.1043510641991366,
"volume": 172.49464716191108,
"volume_molar": 5.771039141975351,
"formula_full": "Ti1 H8 C5 O4",
"formula_reduced": "TiH8C5O4",
"formula_anonymous": "AB4C5D8",
"energy_above_hull": 4.450395685185186,
"spacegroup": 1
},
{
"id": "jvasp-112061",
"created_at": "2022-09-04T14:38:43.672595Z",
"updated_at": "2022-09-04T14:38:43.672612Z",
"structure_string": "Ti1 H8 C5 O4\n1.0\n4.837181 0.176794 0.537790\n0.602942 6.210730 4.091691\n-0.211568 0.321082 6.074237\nTi H C O\n1 8 5 4\ndirect\n0.635449 0.564601 0.075848 Ti\n0.127513 0.244181 0.901857 H\n0.514658 0.980213 -0.135267 H\n0.019931 0.165402 0.322849 H\n0.458941 0.324425 0.751158 H\n0.686947 0.113207 0.470587 H\n0.860048 0.906340 0.009008 H\n0.561710 0.854834 0.222763 H\n0.736022 0.178950 0.137752 H\n0.650083 0.860433 0.047859 C\n0.793822 0.214151 0.279316 C\n0.119506 0.453080 0.467867 C\n0.184636 0.569196 0.772259 C\n0.234590 0.380235 0.738470 C\n0.296954 0.505643 0.276527 O\n0.394067 0.656074 0.759955 O\n0.866695 0.459804 0.437146 O\n-0.059086 0.632077 0.814907 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.6967545065159342,
"density_atomic": 0.10219137964466597,
"volume": 176.14010166599738,
"volume_molar": 5.893002698407481,
"formula_full": "Ti1 H8 C5 O4",
"formula_reduced": "TiH8C5O4",
"formula_anonymous": "AB4C5D8",
"energy_above_hull": 4.449906796296297,
"spacegroup": 1
},
{
"id": "jvasp-101889",
"created_at": "2022-09-04T14:36:56.081467Z",
"updated_at": "2022-09-04T14:36:56.081491Z",
"structure_string": "Ti1 H8 C5 O4\n1.0\n4.503296 0.150732 0.421744\n0.240391 5.762707 2.347312\n0.208634 0.195833 6.411518\nTi H C O\n1 8 5 4\ndirect\n0.606594 0.104352 0.080555 Ti\n0.080180 0.001746 0.803152 H\n0.885512 0.745483 0.991592 H\n0.565592 0.472396 0.195793 H\n0.711083 0.965222 0.752243 H\n0.872406 0.285580 0.343269 H\n0.453816 0.530926 0.550557 H\n0.336084 0.731692 0.668738 H\n0.495200 0.198371 0.434897 H\n0.653225 0.290570 0.285265 C\n0.862514 0.934583 0.885121 C\n0.083477 0.432003 0.796423 C\n0.119721 0.781562 0.379060 C\n0.249674 0.618085 0.598502 C\n0.324839 0.856682 0.209918 O\n0.811425 0.398653 0.806046 O\n0.242991 0.302353 0.959931 O\n0.849406 0.846647 0.361134 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.8260239712097142,
"density_atomic": 0.1099769637655594,
"volume": 163.67063959295186,
"volume_molar": 5.475820166155474,
"formula_full": "Ti1 H8 C5 O4",
"formula_reduced": "TiH8C5O4",
"formula_anonymous": "AB4C5D8",
"energy_above_hull": 4.450002907407408,
"spacegroup": 1
},
{
"id": "jvasp-85784",
"created_at": "2022-09-04T14:36:09.046741Z",
"updated_at": "2022-09-04T14:36:09.046765Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.744137 -0.000320 0.001565\n-2.872345 4.975047 0.000000\n-0.001545 -0.000892 5.005563\nTi H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.431460 0.568605 0.253063 H\n0.431459 0.862855 0.253063 H\n0.666881 0.333440 0.472856 H\n0.333122 0.666561 0.527144 H\n0.568543 0.137146 0.746937 H\n0.862841 0.431420 0.747200 H\n0.137162 0.568581 0.252801 H\n0.568543 0.431396 0.746937 H\n0.333295 0.666647 0.320650 N\n0.666708 0.333354 0.679351 N\n0.315482 0.157741 0.212563 F\n0.157878 0.842272 0.787641 F\n0.684520 0.842260 0.787438 F\n0.157877 0.315605 0.787641 F\n0.842125 0.157729 0.212359 F\n0.842126 0.684396 0.212359 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ti",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Ti",
"density": 2.2977842794666032,
"density_atomic": 0.11884692028282758,
"volume": 143.04114872765754,
"volume_molar": 5.067140777117933,
"formula_full": "Ti1 H8 N2 F6",
"formula_reduced": "TiH8(NF3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.392299795784313,
"spacegroup": 164
},
{
"id": "jvasp-33825",
"created_at": "2022-09-04T14:37:59.240688Z",
"updated_at": "2022-09-04T14:37:59.240716Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.745787 0.000185 0.002133\n-2.872733 4.975778 0.000063\n-0.001123 -0.000588 5.003890\nTi H N F\n1 8 2 6\ndirect\n-0.000002 -0.000000 -0.000000 Ti\n0.568459 0.137124 0.747046 H\n0.568446 0.431324 0.747038 H\n0.332720 0.666360 0.526987 H\n0.862644 0.431325 0.747747 H\n0.431552 0.568673 0.252961 H\n0.431545 0.862877 0.252954 H\n0.137357 0.568678 0.252252 H\n0.667282 0.333641 0.473014 H\n0.333301 0.666649 0.320423 N\n0.666700 0.333352 0.679576 N\n0.157864 0.315603 0.787585 F\n0.842133 0.157735 0.212409 F\n0.842137 0.684397 0.212415 F\n0.315357 0.157673 0.212590 F\n0.684645 0.842329 0.787411 F\n0.157867 0.842264 0.787591 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ti",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Ti",
"density": 2.297438265021862,
"density_atomic": 0.11882902358490936,
"volume": 143.06269198494792,
"volume_molar": 5.067903933164001,
"formula_full": "Ti1 H8 N2 F6",
"formula_reduced": "TiH8(NF3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.3922974428431374,
"spacegroup": 164
},
{
"id": "jvasp-19739",
"created_at": "2022-09-04T14:37:50.050289Z",
"updated_at": "2022-09-04T14:37:50.050300Z",
"structure_string": "Ti2 Hg2\n1.0\n4.044157 0.000000 0.000000\n-0.000000 4.298655 0.000000\n-0.000000 -0.000000 4.298655\nTi Hg\n2 2\ndirect\n0.500000 0.500001 0.000000 Ti\n0.500000 0.000000 0.500001 Ti\n0.000000 0.500001 0.500001 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Hg"
],
"chemical_system": "Hg-Ti",
"density": 11.041730447122768,
"density_atomic": 0.053526248010344044,
"volume": 74.72969148196213,
"volume_molar": 11.250818026393725,
"formula_full": "Ti2 Hg2",
"formula_reduced": "TiHg",
"formula_anonymous": "AB",
"energy_above_hull": 0.7707714666666667,
"spacegroup": 123
},
{
"id": "jvasp-10146",
"created_at": "2022-09-04T14:37:12.376334Z",
"updated_at": "2022-09-04T14:37:12.376361Z",
"structure_string": "Ti2 Hg2 O6\n1.0\n4.742768 0.004510 2.903988\n1.629220 4.454157 2.903988\n0.006444 0.004510 5.561201\nTi Hg O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.749999 0.750001 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n0.167106 0.750001 0.332894 O\n0.750000 0.332894 0.167107 O\n0.332893 0.167107 0.750000 O\n0.832893 0.250000 0.667107 O\n0.667106 0.832894 0.250000 O\n0.249999 0.667107 0.832894 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"Hg",
"O"
],
"chemical_system": "Hg-O-Ti",
"density": 8.392323601589025,
"density_atomic": 0.08524012068215489,
"volume": 117.31564807713265,
"volume_molar": 7.064913460711162,
"formula_full": "Ti2 Hg2 O6",
"formula_reduced": "TiHgO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.5999866866666663,
"spacegroup": 167
},
{
"id": "jvasp-36599",
"created_at": "2022-09-04T14:37:20.014214Z",
"updated_at": "2022-09-04T14:37:20.014242Z",
"structure_string": "Ti1 Hg1 O3\n1.0\n3.910085 -0.000000 0.000000\n0.000000 3.910085 -0.000000\n-0.000000 0.000000 3.910085\nTi Hg O\n1 1 3\ndirect\n0.500001 0.500001 0.500001 Ti\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500001 0.000000 O\n0.500001 0.000000 0.500001 O\n0.000000 0.500001 0.500001 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ti",
"Hg",
"O"
],
"chemical_system": "Hg-O-Ti",
"density": 8.234733990443502,
"density_atomic": 0.08363949633662145,
"volume": 59.780369550249866,
"volume_molar": 7.200116002328452,
"formula_full": "Ti1 Hg1 O3",
"formula_reduced": "TiHgO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.6264646866666663,
"spacegroup": 221
},
{
"id": "jvasp-37547",
"created_at": "2022-09-04T14:37:58.409126Z",
"updated_at": "2022-09-04T14:37:58.409150Z",
"structure_string": "Ti2 I2\n1.0\n1.779276 -3.081796 0.000000\n1.779276 3.081796 -0.000000\n-0.000000 0.000000 9.284455\nTi I\n2 2\ndirect\n0.333334 0.666668 0.337555 Ti\n0.666668 0.333334 0.837555 Ti\n0.333334 0.666668 0.037444 I\n0.666668 0.333334 0.537443 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"I"
],
"chemical_system": "I-Ti",
"density": 5.7005402052172744,
"density_atomic": 0.03928496514416368,
"volume": 101.82012343198566,
"volume_molar": 15.329377887699799,
"formula_full": "Ti2 I2",
"formula_reduced": "TiI",
"formula_anonymous": "AB",
"energy_above_hull": 1.2141623041666665,
"spacegroup": 186
},
{
"id": "jvasp-107252",
"created_at": "2022-09-04T14:36:52.627083Z",
"updated_at": "2022-09-04T14:36:52.627101Z",
"structure_string": "Ti1 I2\n1.0\n4.060880 0.000000 0.000000\n-2.030440 3.516826 0.000000\n0.000000 0.000000 6.849849\nTi I\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333334 0.666667 0.247345 I\n0.666667 0.333334 0.752655 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ti",
"I"
],
"chemical_system": "I-Ti",
"density": 5.1207990843883655,
"density_atomic": 0.030666853545419828,
"volume": 97.82549082046461,
"volume_molar": 19.637295854564194,
"formula_full": "Ti1 I2",
"formula_reduced": "TiI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7093336277777776,
"spacegroup": 164
},
{
"id": "jvasp-14108",
"created_at": "2022-09-04T14:38:08.020849Z",
"updated_at": "2022-09-04T14:38:08.020876Z",
"structure_string": "Ti2 I6\n1.0\n3.571263 -6.185610 0.000000\n3.571263 6.185610 0.000000\n-0.000000 0.000000 6.418597\nTi I\n2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.320062 -0.000000 0.250000 I\n0.320062 0.320062 0.750000 I\n-0.000000 0.679938 0.750000 I\n-0.000000 0.320062 0.250000 I\n0.679937 0.679937 0.250000 I\n0.679938 -0.000000 0.750000 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"I"
],
"chemical_system": "I-Ti",
"density": 5.019228136383208,
"density_atomic": 0.028210807259527133,
"volume": 283.57926543552924,
"volume_molar": 21.346928163376997,
"formula_full": "Ti2 I6",
"formula_reduced": "TiI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.5116342895833333,
"spacegroup": 193
}
]
}