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{
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{
"id": "jvasp-98303",
"created_at": "2022-09-04T14:36:04.924893Z",
"updated_at": "2022-09-04T14:36:04.924924Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.187161 -0.016889 0.193262\n-0.015290 6.194082 0.167158\n0.337617 0.296977 11.087047\nSr H O\n2 32 20\ndirect\n-0.017523 -0.023593 0.496769 Sr\n0.039684 0.025512 0.011867 Sr\n-0.010859 0.413968 0.623839 H\n0.228952 0.333006 0.632494 H\n0.345608 0.682633 0.619171 H\n0.234902 0.811511 0.725383 H\n0.509708 -0.019159 0.633941 H\n0.584600 0.224132 0.628128 H\n0.304739 0.626383 0.104196 H\n0.747137 0.403487 0.104539 H\n0.805272 0.267250 0.223806 H\n0.581024 0.965646 0.153525 H\n0.636524 0.734088 0.102125 H\n0.277254 0.212804 0.227535 H\n0.412246 0.291624 0.106343 H\n0.675591 0.568747 0.619474 H\n0.831130 0.676390 0.713451 H\n0.065896 0.564479 0.155701 H\n0.719911 0.976997 0.777700 H\n0.670127 0.773638 0.878869 H\n0.041358 0.435937 0.354699 H\n0.269414 0.376630 0.407324 H\n0.797230 0.735328 0.283177 H\n0.604217 0.265462 0.405006 H\n0.559720 0.035863 0.353616 H\n0.270182 0.791802 0.286419 H\n0.709818 0.599913 0.402537 H\n0.380467 0.706028 0.405023 H\n0.977610 0.317742 0.795104 H\n0.785549 0.420800 0.884633 H\n0.091018 0.594677 0.877915 H\n0.336855 0.657642 0.888739 H\n0.496090 0.073983 0.885093 H\n0.432112 0.316922 0.889287 H\n0.368438 0.168454 0.883506 O\n0.170840 0.686953 0.147009 O\n0.643194 0.072424 0.637179 O\n0.279640 0.828817 0.636786 O\n0.074170 0.280909 0.642768 O\n0.828235 0.637921 0.629246 O\n0.748624 0.918179 0.860858 O\n0.871735 0.331679 0.146126 O\n0.189642 0.723743 0.873249 O\n0.558698 0.544124 0.914290 O\n0.319015 0.840338 0.364450 O\n0.678000 0.140924 0.363054 O\n0.844006 0.672214 0.361664 O\n0.141907 0.313595 0.366795 O\n0.537524 0.525612 0.050385 O\n0.469709 0.459427 0.594100 O\n0.485804 0.475733 0.458022 O\n0.701566 0.862344 0.142358 O\n0.939469 0.363765 0.878414 O\n0.342791 0.160419 0.150577 O\n",
"nsites": 54,
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"elements": [
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"density": 2.064928390090464,
"density_atomic": 0.12730397005185198,
"volume": 424.1815866229886,
"volume_molar": 4.730520782303278,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy_above_hull": 3.028848196666667,
"spacegroup": 1
},
{
"id": "jvasp-98304",
"created_at": "2022-09-04T14:36:08.037436Z",
"updated_at": "2022-09-04T14:36:08.037461Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.105953 -0.023696 -0.182474\n-0.003797 6.247668 0.263155\n-0.365583 0.474831 11.326056\nSr H O\n2 32 20\ndirect\n0.971984 0.013303 0.502409 Sr\n0.019377 0.940993 -0.020006 Sr\n0.268883 0.380802 0.605837 H\n0.035310 0.421216 0.652850 H\n0.370915 0.716399 0.604519 H\n0.432164 -0.054588 0.647707 H\n0.737828 0.178377 0.713931 H\n0.597782 0.281098 0.600886 H\n0.068823 0.555416 0.163699 H\n0.721822 0.394902 0.098299 H\n0.032059 0.228208 0.156245 H\n0.741310 0.831868 0.212259 H\n0.620186 0.726167 0.106103 H\n0.385595 0.268541 0.103197 H\n0.432277 0.023545 0.128920 H\n0.709069 0.608297 0.602956 H\n0.800555 0.722871 0.714899 H\n0.184993 0.757433 0.224598 H\n0.561801 0.922785 0.842925 H\n0.626609 0.679865 0.887064 H\n0.026745 0.351867 0.304636 H\n0.229315 0.425401 0.396771 H\n0.922175 0.606971 0.374315 H\n0.718488 0.213131 0.282484 H\n0.575602 0.309102 0.379343 H\n0.392221 0.001471 0.346668 H\n0.675020 0.658422 0.388194 H\n0.348723 0.758089 0.391778 H\n0.979048 0.402985 0.849499 H\n0.742338 0.348306 0.894389 H\n0.206688 0.709207 0.781078 H\n0.300166 0.571070 0.897226 H\n0.403209 0.227036 0.894697 H\n0.267971 0.179032 0.775293 H\n0.335057 0.107814 0.851356 O\n0.158362 0.689894 0.149212 O\n0.669656 0.141354 0.636888 O\n0.307487 0.843919 0.640581 O\n0.142537 0.304871 0.646790 O\n0.847954 0.671437 0.640219 O\n0.688054 0.821532 0.852277 O\n0.917641 0.326658 0.175070 O\n0.162032 0.641662 0.858652 O\n0.536619 0.454792 0.940157 O\n0.271575 0.897490 0.362280 O\n0.637726 0.171080 0.354581 O\n0.817801 0.730803 0.364823 O\n0.072304 0.370844 0.390828 O\n0.567480 0.465962 0.070836 O\n0.480028 0.502723 0.557410 O\n0.464198 0.526299 0.424449 O\n0.681661 0.866825 0.128899 O\n0.874342 0.282094 0.860497 O\n0.308742 0.126862 0.110805 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
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],
"chemical_system": "H-O-Sr",
"density": 2.0327901587338926,
"density_atomic": 0.12532263042682162,
"volume": 430.8878597272316,
"volume_molar": 4.805309894541711,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
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"spacegroup": 1
},
{
"id": "jvasp-3729",
"created_at": "2022-09-04T14:35:53.525277Z",
"updated_at": "2022-09-04T14:35:53.525312Z",
"structure_string": "Sr2 H2 I2\n1.0\n4.303371 0.000000 0.000000\n0.000000 4.303371 0.000000\n0.000000 0.000000 8.451187\nSr H I\n2 2 2\ndirect\n0.000000 0.500000 0.155688 Sr\n0.500000 0.000000 0.844313 Sr\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.667063 I\n0.500000 0.000000 0.332938 I\n",
"nsites": 6,
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"elements": [
"Sr",
"H",
"I"
],
"chemical_system": "H-I-Sr",
"density": 4.573581146915492,
"density_atomic": 0.03833680900268157,
"volume": 156.5075486480973,
"volume_molar": 15.708508132689827,
"formula_full": "Sr2 H2 I2",
"formula_reduced": "SrHI",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0685808616666668,
"spacegroup": 129
},
{
"id": "jvasp-118436",
"created_at": "2022-09-04T14:38:48.467783Z",
"updated_at": "2022-09-04T14:38:48.467810Z",
"structure_string": "Sr2 H2 I2\n1.0\n4.290455 0.000000 -0.000000\n0.000000 4.290455 0.000000\n-0.000000 0.000000 8.534809\nSr H I\n2 2 2\ndirect\n0.500001 0.000000 0.153555 Sr\n0.000000 0.500001 0.846444 Sr\n0.000000 0.000000 0.000000 H\n0.500001 0.500001 0.000000 H\n0.500001 0.000000 0.667790 I\n0.000000 0.500001 0.332209 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"chemical_system": "H-I-Sr",
"density": 4.556078194442013,
"density_atomic": 0.038190095229731165,
"volume": 157.10879912467388,
"volume_molar": 15.768855049389183,
"formula_full": "Sr2 H2 I2",
"formula_reduced": "SrHI",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0627508616666668,
"spacegroup": 129
},
{
"id": "jvasp-3723",
"created_at": "2022-09-04T14:35:41.597426Z",
"updated_at": "2022-09-04T14:35:41.597458Z",
"structure_string": "Sr2 H2 Cl2 O2\n1.0\n2.074231 -3.592673 0.000000\n2.074231 3.592673 0.000000\n0.000000 0.000000 9.938450\nSr H Cl O\n2 2 2 2\ndirect\n0.333333 0.666667 0.195733 Sr\n0.666667 0.333333 0.695733 Sr\n0.000000 0.000000 0.863008 H\n0.000000 0.000000 0.363008 H\n0.666667 0.333333 0.008285 Cl\n0.333333 0.666667 0.508285 Cl\n0.000000 0.000000 0.264474 O\n0.000000 0.000000 0.764474 O\n",
"nsites": 8,
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"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 3.14074601016372,
"density_atomic": 0.05400904815379686,
"volume": 148.12332883962512,
"volume_molar": 11.150244201399873,
"formula_full": "Sr2 H2 Cl2 O2",
"formula_reduced": "SrHClO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.5661659693749999,
"spacegroup": 186
},
{
"id": "jvasp-3705",
"created_at": "2022-09-04T14:35:47.303109Z",
"updated_at": "2022-09-04T14:35:47.303119Z",
"structure_string": "Sr2 H2 Cl2\n1.0\n4.094935 0.000000 0.000000\n0.000000 4.094935 0.000000\n0.000000 0.000000 6.971165\nSr H Cl\n2 2 2\ndirect\n0.000000 0.500001 0.797123 Sr\n0.500001 0.000000 0.202878 Sr\n0.500001 0.500001 0.000000 H\n0.000000 0.000000 0.000000 H\n0.500001 0.000000 0.647715 Cl\n0.000000 0.500001 0.352286 Cl\n",
"nsites": 6,
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"density": 3.5252082752164773,
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"volume": 116.89592909389044,
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"formula_full": "Sr2 H2 Cl2",
"formula_reduced": "SrHCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0505867924999999,
"spacegroup": 129
},
{
"id": "jvasp-118065",
"created_at": "2022-09-04T14:38:52.670882Z",
"updated_at": "2022-09-04T14:38:52.670908Z",
"structure_string": "Sr2 H2 Cl2\n1.0\n4.090773 0.000000 -0.000000\n0.000000 4.090773 0.000000\n-0.000000 0.000000 6.959118\nSr H Cl\n2 2 2\ndirect\n0.000000 0.500000 0.798017 Sr\n0.500000 0.000000 0.201984 Sr\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.000000 0.647687 Cl\n0.000000 0.500000 0.352314 Cl\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cl-H-Sr",
"density": 3.5385000478021857,
"density_atomic": 0.051521237769061576,
"volume": 116.45682945146537,
"volume_molar": 11.68865699033397,
"formula_full": "Sr2 H2 Cl2",
"formula_reduced": "SrHCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0452101258333333,
"spacegroup": 129
},
{
"id": "jvasp-3738",
"created_at": "2022-09-04T14:36:04.086631Z",
"updated_at": "2022-09-04T14:36:04.086656Z",
"structure_string": "Sr2 H2 Br2\n1.0\n4.218409 0.000000 0.000000\n0.000000 4.218409 0.000000\n0.000000 0.000000 7.274646\nSr H Br\n2 2 2\ndirect\n0.500000 0.000000 0.811761 Sr\n0.000000 0.500000 0.188239 Sr\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.650979 Br\n0.500000 0.000000 0.349022 Br\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Br-H-Sr",
"density": 4.323665415391154,
"density_atomic": 0.04634917584102006,
"volume": 129.45214000309937,
"volume_molar": 12.992983479698188,
"formula_full": "Sr2 H2 Br2",
"formula_reduced": "SrHBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0578768050000002,
"spacegroup": 129
},
{
"id": "jvasp-22687",
"created_at": "2022-09-04T14:36:46.820663Z",
"updated_at": "2022-09-04T14:36:46.820683Z",
"structure_string": "Sr2 H1 N1\n1.0\n1.902922 1.098652 6.288185\n-1.902922 1.098652 6.288185\n0.000000 -2.197305 6.288185\nSr H N\n2 1 1\ndirect\n0.760744 0.760744 0.760744 Sr\n0.239255 0.239255 0.239255 Sr\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.0052213691735155,
"density_atomic": 0.050710998414458,
"volume": 78.87835233114986,
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"formula_full": "Sr2 H1 N1",
"formula_reduced": "Sr2HN",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.4457939674999998,
"spacegroup": 166
},
{
"id": "jvasp-118066",
"created_at": "2022-09-04T14:38:53.595768Z",
"updated_at": "2022-09-04T14:38:53.595797Z",
"structure_string": "Sr2 H1 Cl1\n1.0\n-0.000000 3.714744 3.714744\n3.714744 0.000000 3.714744\n3.714744 3.714744 0.000000\nSr H Cl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.749999 0.749999 0.749999 Sr\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"density": 3.428903149238146,
"density_atomic": 0.039016052407240834,
"volume": 102.52190452916389,
"volume_molar": 15.435033501447663,
"formula_full": "Sr2 H1 Cl1",
"formula_reduced": "Sr2HCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.231934171875,
"spacegroup": 225
},
{
"id": "jvasp-95207",
"created_at": "2022-09-04T14:35:52.927450Z",
"updated_at": "2022-09-04T14:35:52.927466Z",
"structure_string": "Sr2 H12 C8 O14\n1.0\n6.565979 3.185444 -0.944718\n-6.565979 3.185444 0.944718\n0.011571 0.000000 8.426977\nSr H C O\n2 12 8 14\ndirect\n0.986544 0.986544 0.750000 Sr\n0.013455 0.013455 0.250000 Sr\n0.449797 0.538810 0.677895 H\n0.538810 0.449797 0.822105 H\n0.550202 0.461189 0.322105 H\n0.461189 0.550202 0.177895 H\n0.135719 0.412888 0.478920 H\n0.412888 0.135719 0.021080 H\n0.587111 0.864279 0.978920 H\n0.110910 0.492531 0.638212 H\n0.492531 0.110910 0.861789 H\n0.889088 0.507467 0.361789 H\n0.507467 0.889088 0.138212 H\n0.864279 0.587111 0.521081 H\n0.551010 0.013191 0.621455 C\n0.448989 0.986808 0.378545 C\n0.986808 0.448989 0.121455 C\n0.013190 0.551010 0.878545 C\n0.386724 0.033765 0.518469 C\n0.033765 0.386724 0.981532 C\n0.613275 0.966234 0.481532 C\n0.966234 0.613275 0.018468 C\n0.969700 0.378761 0.267915 O\n0.378761 0.969700 0.232085 O\n0.246051 0.072965 0.533740 O\n0.072965 0.246051 0.966260 O\n0.753948 0.927034 0.466260 O\n0.927034 0.753948 0.033740 O\n0.410699 0.410699 0.250000 O\n0.589300 0.589300 0.750000 O\n0.405207 0.156978 0.903380 O\n0.156978 0.405207 0.596620 O\n0.594792 0.843021 0.096620 O\n0.843021 0.594792 0.403380 O\n0.621238 0.030299 0.767915 O\n0.030299 0.621238 0.732085 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O-Sr",
"density": 2.3897539195171555,
"density_atomic": 0.1021046312543251,
"volume": 352.5795016127151,
"volume_molar": 5.89800941056227,
"formula_full": "Sr2 H12 C8 O14",
"formula_reduced": "SrH6C4O7",
"formula_anonymous": "AB4C6D7",
"energy_above_hull": 3.8389250450000008,
"spacegroup": 15
},
{
"id": "jvasp-92530",
"created_at": "2022-09-04T14:35:51.957275Z",
"updated_at": "2022-09-04T14:35:51.957284Z",
"structure_string": "Sr2 Ge2 Pb1\n1.0\n-4.065531 -0.000000 0.000000\n0.000000 0.000000 -4.640084\n2.032766 -7.736111 0.000000\nSr Ge Pb\n2 2 1\ndirect\n0.368609 0.500000 0.737219 Sr\n0.631390 0.500000 0.262780 Sr\n0.200635 0.000000 0.401270 Ge\n0.799364 0.000000 0.598730 Ge\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ge-Pb-Sr",
"density": 6.0046381208121336,
"density_atomic": 0.03426132796643006,
"volume": 145.9371336948498,
"volume_molar": 17.577079224426488,
"formula_full": "Sr2 Ge2 Pb1",
"formula_reduced": "Sr2Ge2Pb",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0330530679999998,
"spacegroup": 65
}
]
}