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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=62",
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"results": [
{
"id": "jvasp-111046",
"created_at": "2022-09-04T14:38:37.811085Z",
"updated_at": "2022-09-04T14:38:37.811113Z",
"structure_string": "In2 Cu1 Te3 Br1\n1.0\n5.691657 0.067173 2.549537\n-1.108245 5.515846 2.405241\n0.012077 0.004034 7.502907\nIn Cu Te Br\n2 1 3 1\ndirect\n0.989629 0.969639 0.000427 In\n0.716776 0.245744 0.527155 In\n0.574668 0.551337 0.964776 Cu\n0.921148 0.413382 0.732681 Te\n0.373818 0.816436 0.743187 Te\n0.560354 0.630215 0.276808 Te\n0.113614 0.123244 0.254967 Br\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-Cu-In-Te",
"density": 5.321424990985521,
"density_atomic": 0.029677040248661513,
"volume": 235.8725783079299,
"volume_molar": 20.29225525706395,
"formula_full": "In2 Cu1 Te3 Br1",
"formula_reduced": "In2CuTe3Br",
"formula_anonymous": "ABC2D3",
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"spacegroup": 1
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{
"id": "jvasp-118271",
"created_at": "2022-09-04T14:38:38.207121Z",
"updated_at": "2022-09-04T14:38:38.207141Z",
"structure_string": "In1 O2 F1\n1.0\n3.544127 -0.135980 -0.184159\n-0.210646 3.677402 0.394986\n-0.187314 -1.188069 3.893486\nIn O F\n1 2 1\ndirect\n0.031102 0.052386 -0.047061 In\n0.346509 0.586333 0.106371 O\n0.491314 0.731375 0.802781 O\n-0.095343 0.171295 0.461491 F\n",
"nsites": 4,
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"elements": [
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"F"
],
"chemical_system": "F-In-O",
"density": 5.281516301697031,
"density_atomic": 0.07672646172904278,
"volume": 52.13325246413527,
"volume_molar": 7.848844615390985,
"formula_full": "In1 O2 F1",
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"spacegroup": 1
},
{
"id": "jvasp-112116",
"created_at": "2022-09-04T14:38:43.064504Z",
"updated_at": "2022-09-04T14:38:43.064525Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.057142 0.196317 0.482377\n1.391549 4.532208 -0.212011\n-0.359528 0.282863 12.759564\nCd H C O\n1 14 9 4\ndirect\n0.493375 0.269030 0.177079 Cd\n0.121124 0.652768 0.537090 H\n0.260485 0.043001 0.841627 H\n0.857174 0.029099 0.897390 H\n0.054587 0.100713 0.660082 H\n0.644127 0.095093 0.713163 H\n0.715554 0.643794 0.592821 H\n0.825645 0.163162 0.472490 H\n0.547240 0.506455 0.899244 H\n0.145418 0.531245 0.966147 H\n0.338303 0.586484 0.721805 H\n0.928025 0.580241 0.774823 H\n0.518932 0.671814 0.421798 H\n0.366528 0.026968 0.367743 H\n0.426463 0.167046 0.538173 H\n0.394635 0.810359 0.033451 C\n0.301533 0.668195 0.937745 C\n0.115941 0.888694 0.859903 C\n0.078276 0.731278 0.757435 C\n0.675134 0.017624 0.497162 C\n0.863660 0.795962 0.574527 C\n0.589758 0.866703 0.399147 C\n0.891021 0.764317 0.312803 C\n0.903804 0.950084 0.677342 C\n0.280156 0.096073 0.045966 O\n0.102350 0.496460 0.313415 O\n0.932704 0.945114 0.244971 O\n0.591643 0.648358 0.096336 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.1339501387616844,
"density_atomic": 0.1204980560043527,
"volume": 232.36889397608678,
"volume_molar": 4.997707813462538,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.479605848214286,
"spacegroup": 1
},
{
"id": "jvasp-112162",
"created_at": "2022-09-04T14:38:43.358788Z",
"updated_at": "2022-09-04T14:38:43.358819Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.729637 0.080758 0.214237\n0.671870 4.112751 0.464532\n0.130294 0.032400 6.480819\nCd H C O\n1 2 3 4\ndirect\n0.524596 0.721956 0.502528 Cd\n0.143527 0.507787 0.051789 H\n0.706190 0.526190 0.978072 H\n0.125630 0.220238 0.811226 C\n0.896989 0.131232 0.206102 C\n0.957595 0.351933 0.010746 C\n0.094485 0.852813 0.247508 O\n0.628660 0.235743 0.331678 O\n0.346190 0.951577 0.810848 O\n0.051981 0.413004 0.643022 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 3.6008636837911974,
"density_atomic": 0.10111561029676293,
"volume": 98.89669825115159,
"volume_molar": 5.955698375676808,
"formula_full": "Cd1 H2 C3 O4",
"formula_reduced": "CdH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.623754375,
"spacegroup": 1
},
{
"id": "jvasp-112026",
"created_at": "2022-09-04T14:38:43.370899Z",
"updated_at": "2022-09-04T14:38:43.370929Z",
"structure_string": "Ti1 H20 C11 O4\n1.0\n4.729766 -0.240666 1.099100\n0.080969 6.353156 1.544591\n-0.251441 -0.335518 10.077601\nTi H C O\n1 20 11 4\ndirect\n0.279233 0.299300 0.822441 Ti\n0.289633 0.357248 0.142082 H\n0.563342 0.221820 0.213009 H\n0.304927 0.893318 0.919762 H\n0.382095 0.518432 0.321775 H\n0.232117 0.711257 0.758859 H\n0.983982 0.643726 0.172403 H\n-0.091173 0.405985 0.293731 H\n0.918682 0.607601 0.724029 H\n0.024953 0.677889 0.412321 H\n0.491657 0.696088 0.163284 H\n0.254277 0.590732 0.611165 H\n0.882094 0.994916 0.264062 H\n0.528851 0.903822 0.307182 H\n-0.050377 0.955187 0.990325 H\n0.503392 0.920327 0.555040 H\n0.554291 0.163964 0.441359 H\n0.234759 0.022838 0.064073 H\n0.067479 0.165445 0.449355 H\n0.026144 0.917596 0.559456 H\n0.672028 0.592833 0.475840 H\n0.509026 0.369467 0.151219 C\n0.544194 0.547581 0.225712 C\n0.831624 0.564484 0.263747 C\n0.817934 0.679057 0.383588 C\n0.722080 0.904657 0.348568 C\n0.688190 0.385618 0.008278 C\n0.912691 0.060319 0.527878 C\n0.836371 0.160364 0.652750 C\n0.144084 0.587866 0.718770 C\n0.170550 0.007456 0.967888 C\n0.657342 0.015357 0.470978 C\n0.581250 0.219938 0.682369 O\n0.551854 0.397729 0.908164 O\n0.017660 0.179126 0.722552 O\n0.950740 0.378812 -0.010906 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.4273790094350032,
"density_atomic": 0.11715389364384046,
"volume": 307.2881223175014,
"volume_molar": 5.140367573533586,
"formula_full": "Ti1 H20 C11 O4",
"formula_reduced": "TiH20C11O4",
"formula_anonymous": "AB4C11D20",
"energy_above_hull": 4.707780064814815,
"spacegroup": 1
},
{
"id": "jvasp-114168",
"created_at": "2022-09-04T14:38:39.595880Z",
"updated_at": "2022-09-04T14:38:39.595903Z",
"structure_string": "Ca2 N2\n1.0\n4.652549 0.155993 0.080613\n-1.029435 -6.220659 0.349183\n1.357902 1.803527 -5.055104\nCa N\n2 2\ndirect\n0.960121 0.854716 0.988441 Ca\n0.395098 0.067330 0.467761 Ca\n0.487127 0.723170 0.964749 N\n0.225116 0.628817 0.933810 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"N"
],
"chemical_system": "Ca-N",
"density": 1.2546075128824088,
"density_atomic": 0.02793922511816603,
"volume": 143.16789327844342,
"volume_molar": 21.554430140886105,
"formula_full": "Ca2 N2",
"formula_reduced": "CaN",
"formula_anonymous": "AB",
"energy_above_hull": 1.7859268349999995,
"spacegroup": 1
},
{
"id": "jvasp-112388",
"created_at": "2022-09-04T14:38:39.661694Z",
"updated_at": "2022-09-04T14:38:39.661719Z",
"structure_string": "Mg8 Si6\n1.0\n5.627553 0.136823 -1.475139\n-0.833267 7.688746 -4.060503\n0.013172 0.269036 6.373993\nMg Si\n8 6\ndirect\n0.295792 0.734703 0.573669 Mg\n0.116914 0.167337 0.874179 Mg\n0.304963 0.690296 0.044010 Mg\n0.353155 0.396873 0.566521 Mg\n0.840751 0.530231 0.546279 Mg\n0.621034 0.110064 -0.000157 Mg\n0.808431 0.487479 0.039315 Mg\n0.787503 0.850970 0.421995 Mg\n-0.030676 0.187484 0.416283 Si\n0.680785 0.187398 0.629423 Si\n0.703433 0.757590 0.927595 Si\n0.407029 0.440875 0.183684 Si\n0.311485 0.004063 0.469128 Si\n0.049354 0.954550 0.058144 Si\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.128603123254994,
"density_atomic": 0.04944509809475585,
"volume": 283.1423243042335,
"volume_molar": 12.179449514811878,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
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"spacegroup": 1
},
{
"id": "jvasp-112372",
"created_at": "2022-09-04T14:38:39.819363Z",
"updated_at": "2022-09-04T14:38:39.819382Z",
"structure_string": "Cu3 Ag3 P2 S8\n1.0\n6.310778 0.021687 0.030379\n0.031911 6.410882 0.046539\n0.016981 0.018002 7.720680\nCu Ag P S\n3 3 2 8\ndirect\n0.509241 0.681977 0.748974 Cu\n0.502968 0.701092 0.254774 Cu\n0.016563 0.325452 0.751546 Cu\n0.023803 0.310646 0.242925 Ag\n0.011265 0.842525 0.501367 Ag\n0.494419 0.137038 0.996406 Ag\n0.506737 0.187857 0.505361 P\n0.993422 0.813729 0.995622 P\n0.409454 0.871894 0.504701 S\n0.898388 0.124185 0.980170 S\n0.833719 0.203291 0.517474 S\n0.326908 0.775042 0.999465 S\n0.873055 0.655937 0.779329 S\n0.866449 0.682682 0.220997 S\n0.376043 0.342666 0.721882 S\n0.413567 0.343985 0.279008 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cu",
"Ag",
"P",
"S"
],
"chemical_system": "Ag-Cu-P-S",
"density": 4.4269644450848675,
"density_atomic": 0.05122513060649071,
"volume": 312.3466901999982,
"volume_molar": 11.756223339403135,
"formula_full": "Cu3 Ag3 P2 S8",
"formula_reduced": "Cu3Ag3(PS4)2",
"formula_anonymous": "A2B3C3D8",
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},
{
"id": "jvasp-115910",
"created_at": "2022-09-04T14:38:39.870580Z",
"updated_at": "2022-09-04T14:38:39.870607Z",
"structure_string": "P1 Cl3\n1.0\n5.820916 -0.184168 1.206932\n-1.853546 -5.352269 0.939471\n-0.587796 0.955074 -3.906758\nP Cl\n1 3\ndirect\n0.645257 0.880338 -0.029312 P\n0.331292 0.914647 0.585481 Cl\n0.667133 0.555696 0.577284 Cl\n-0.038871 0.200136 0.065261 Cl\n",
"nsites": 4,
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"elements": [
"P",
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],
"chemical_system": "Cl-P",
"density": 2.036233512839034,
"density_atomic": 0.03571612384460332,
"volume": 111.99423591998763,
"volume_molar": 16.86112632547034,
"formula_full": "P1 Cl3",
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"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-114174",
"created_at": "2022-09-04T14:38:39.811140Z",
"updated_at": "2022-09-04T14:38:39.811148Z",
"structure_string": "Ca3 O1\n1.0\n5.566674 -0.508059 1.337729\n-0.216573 -3.714896 -0.507820\n-1.266380 -0.607401 -6.265405\nCa O\n3 1\ndirect\n0.020487 0.247336 0.849380 Ca\n0.423480 0.895715 0.541463 Ca\n0.712412 0.546086 0.224260 Ca\n0.645164 0.394330 0.544094 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.8528350553485722,
"density_atomic": 0.032761521072592975,
"volume": 122.09445315853316,
"volume_molar": 18.381749573397833,
"formula_full": "Ca3 O1",
"formula_reduced": "Ca3O",
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"energy_above_hull": 0.39902271,
"spacegroup": 1
},
{
"id": "jvasp-112062",
"created_at": "2022-09-04T14:38:43.130181Z",
"updated_at": "2022-09-04T14:38:43.130208Z",
"structure_string": "Ti1 H24 C13 O4\n1.0\n4.892578 0.018107 0.447287\n0.107315 6.342959 1.737824\n0.310317 0.350223 11.456363\nTi H C O\n1 24 13 4\ndirect\n0.943160 0.943092 0.843950 Ti\n0.542461 0.493762 0.170733 H\n0.482956 0.360270 0.064602 H\n0.708789 0.248836 0.503259 H\n0.972553 0.420013 0.106060 H\n0.407679 0.409381 0.509004 H\n0.294183 0.215673 0.326096 H\n0.934638 0.219820 0.345018 H\n0.838552 0.333970 0.864894 H\n0.183621 0.059392 0.135114 H\n0.235961 0.895300 0.281355 H\n0.066033 0.603706 0.769513 H\n0.036887 0.561459 0.208525 H\n0.669371 0.064076 0.211474 H\n0.806114 0.822441 0.194113 H\n0.843076 0.136722 0.010975 H\n0.926684 0.428224 0.632473 H\n0.642818 0.604715 0.628137 H\n0.069103 0.741424 0.476046 H\n0.159545 0.257637 0.927577 H\n0.116650 0.835371 0.637902 H\n0.642994 0.935523 0.434831 H\n0.512024 0.737539 0.383171 H\n0.378848 0.751354 0.739248 H\n0.997639 0.559039 0.397952 H\n0.398577 0.485519 0.105427 C\n0.811130 0.933410 0.249455 C\n0.112368 0.430281 0.172045 C\n0.112701 0.220596 0.276877 C\n0.102138 0.021315 0.232531 C\n0.702432 0.819192 0.383560 C\n0.427445 0.691797 0.002263 C\n0.766665 0.509785 0.576331 C\n0.584349 0.339643 0.557694 C\n0.480953 0.181348 0.677900 C\n0.157597 0.762590 0.733593 C\n0.957252 0.202206 0.919697 C\n0.901205 0.656905 0.455260 C\n0.676507 0.744312 0.958430 O\n0.667114 0.067289 0.741096 O\n0.221198 0.801067 0.964555 O\n0.230395 0.161849 0.712535 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.3796777980979924,
"density_atomic": 0.11942800795316737,
"volume": 351.67630039069167,
"volume_molar": 5.04248614978283,
"formula_full": "Ti1 H24 C13 O4",
"formula_reduced": "TiH24C13O4",
"formula_anonymous": "AB4C13D24",
"energy_above_hull": 4.744092674603175,
"spacegroup": 1
},
{
"id": "jvasp-114250",
"created_at": "2022-09-04T14:38:40.019267Z",
"updated_at": "2022-09-04T14:38:40.019289Z",
"structure_string": "Al2 B2\n1.0\n5.035570 0.186594 0.214865\n2.628930 -3.191665 -0.421217\n1.679491 2.236182 -2.468293\nAl B\n2 2\ndirect\n0.090701 -0.051768 0.066824 Al\n0.739610 0.716781 -0.006093 Al\n0.689327 0.246728 0.834973 B\n0.428730 0.184132 0.741300 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"B"
],
"chemical_system": "Al-B",
"density": 2.619918013766718,
"density_atomic": 0.08349539696714191,
"volume": 47.906832535620225,
"volume_molar": 7.212542222381318,
"formula_full": "Al2 B2",
"formula_reduced": "AlB",
"formula_anonymous": "AB",
"energy_above_hull": 2.136817691666667,
"spacegroup": 1
}
]
}