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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4563",
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"results": [
{
"id": "jvasp-113238",
"created_at": "2022-09-04T14:38:44.692227Z",
"updated_at": "2022-09-04T14:38:44.692244Z",
"structure_string": "Li6 V2 O2 F10\n1.0\n5.053421 -0.124686 -0.223730\n-1.726938 5.341254 0.396744\n-0.151829 0.353622 8.079555\nLi V O F\n6 2 2 10\ndirect\n0.059079 0.919020 0.652684 Li\n0.559082 0.419017 0.152687 Li\n-0.010258 0.389059 0.688208 Li\n0.489748 0.889060 0.188208 Li\n0.484986 0.745627 0.826939 Li\n-0.015013 0.245631 0.326939 Li\n0.522822 0.567041 0.499619 V\n0.022820 0.067037 -0.000381 V\n0.217409 0.072324 0.172574 O\n0.717400 0.572322 0.672575 O\n0.707380 0.751150 0.041950 F\n0.802413 0.054285 0.773581 F\n0.302414 0.554286 0.273579 F\n0.771066 0.214631 0.090579 F\n0.271055 0.714634 0.590577 F\n0.220921 0.905740 0.877110 F\n0.720922 0.405738 0.377112 F\n0.729785 0.896321 0.392547 F\n0.229785 0.396327 0.892545 F\n0.207378 0.251155 0.541951 F\n",
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"formula_full": "Li6 V2 O2 F10",
"formula_reduced": "Li3VOF5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 0.66941491125,
"spacegroup": 1
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{
"id": "jvasp-112148",
"created_at": "2022-09-04T14:38:44.730817Z",
"updated_at": "2022-09-04T14:38:44.730843Z",
"structure_string": "Zr1 H6 C5 O4\n1.0\n3.995977 -0.024851 -0.473088\n-2.044410 4.253367 -0.380019\n-0.020042 0.097114 8.431485\nZr H C O\n1 6 5 4\ndirect\n0.030779 0.198888 0.288938 Zr\n0.441188 0.109381 0.015953 H\n0.846216 0.645340 0.954399 H\n0.595876 0.327567 0.596713 H\n0.816807 0.733510 0.676768 H\n0.335335 0.461201 0.763217 H\n0.897579 0.199930 0.803005 H\n0.043345 0.597467 0.488013 C\n0.867919 0.530425 0.638826 C\n0.266455 0.572289 0.091607 C\n0.064577 0.442289 0.783326 C\n0.120848 0.662254 0.936567 C\n0.556498 0.267953 0.273860 O\n0.079828 0.858538 0.441918 O\n0.355185 0.976479 0.910480 O\n0.591721 0.773189 0.153672 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O-Zr",
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"density_atomic": 0.11182786479841224,
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"volume_molar": 5.385188003773371,
"formula_full": "Zr1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
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{
"id": "jvasp-112159",
"created_at": "2022-09-04T14:38:44.860252Z",
"updated_at": "2022-09-04T14:38:44.860283Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.798253 0.078633 -0.402720\n1.497914 4.375610 0.705679\n-1.079130 -0.065941 9.724550\nHf H C O\n1 8 6 4\ndirect\n0.303681 0.829036 0.311185 Hf\n0.829182 0.372165 0.920726 H\n0.486980 0.199484 0.903669 H\n0.288726 0.900883 0.858791 H\n0.955131 0.718140 0.833794 H\n0.520950 0.220780 0.670758 H\n0.013815 0.352066 0.625375 H\n0.006862 0.900487 0.601318 H\n0.508110 0.756135 0.654130 H\n0.534766 0.409934 0.928263 C\n0.243207 0.696731 0.824379 C\n0.255265 0.706019 0.668365 C\n0.260690 0.440047 0.454662 C\n0.260449 0.414949 0.611199 C\n0.542871 0.406310 0.083495 C\n0.331098 0.645092 0.118505 O\n0.322865 0.153932 0.416257 O\n0.895990 0.659006 0.362006 O\n0.751365 0.159809 0.172847 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 3.3750420010763937,
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"volume": 158.7284964669494,
"volume_molar": 5.030975517616484,
"formula_full": "Hf1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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},
{
"id": "jvasp-112161",
"created_at": "2022-09-04T14:38:44.875682Z",
"updated_at": "2022-09-04T14:38:44.875699Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.729872 0.081246 0.214557\n0.671894 4.112983 0.465256\n0.130049 0.031588 6.480625\nCd H C O\n1 2 3 4\ndirect\n0.367168 0.723718 0.508949 Cd\n0.748006 0.937973 0.959621 H\n0.185389 0.919244 0.033329 H\n-0.005302 0.314402 0.805349 C\n0.766112 0.225301 0.200238 C\n0.934072 0.093641 0.000680 C\n0.545604 0.493984 0.200651 O\n0.839744 0.032462 0.368421 O\n0.797180 0.592829 0.764000 O\n0.263003 0.209926 0.679741 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.6005708591301664,
"density_atomic": 0.1011073875072018,
"volume": 98.90474125135226,
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"formula_full": "Cd1 H2 C3 O4",
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
},
{
"id": "jvasp-116878",
"created_at": "2022-09-04T14:38:44.731503Z",
"updated_at": "2022-09-04T14:38:44.731539Z",
"structure_string": "V6 O5 F19\n1.0\n5.542162 0.027718 0.048397\n-0.248951 5.439865 -1.033830\n0.024564 -0.478228 12.395319\nV O F\n6 5 19\ndirect\n0.045694 0.940652 0.000530 V\n0.427137 0.867243 0.666839 V\n0.950026 0.722989 0.332866 V\n0.545617 0.440696 0.000108 V\n0.934838 0.315712 0.667111 V\n0.484841 0.187984 0.332642 V\n0.216587 0.062729 0.666621 O\n0.249760 0.744989 0.000974 O\n0.715894 0.108853 0.667067 O\n0.747297 0.928442 0.333734 O\n0.750236 0.245032 -0.000529 O\n0.263196 0.581160 0.666928 F\n0.514935 0.240215 0.476862 F\n0.017722 0.399660 0.807840 F\n0.512583 0.087200 0.188528 F\n0.017989 0.259072 0.526301 F\n0.510826 0.440976 0.858837 F\n0.259315 0.411614 0.331930 F\n0.743024 0.437749 0.330861 F\n0.510716 0.767691 0.526773 F\n0.503547 0.571351 0.142181 F\n0.005975 0.732564 0.473052 F\n0.509212 0.909475 0.807050 F\n0.008315 0.600674 0.191973 F\n0.009316 0.081240 0.141981 F\n0.003267 0.928449 0.858567 F\n0.237649 0.929646 0.334593 F\n0.765106 0.737087 0.003324 F\n0.774019 0.585146 0.667195 F\n0.265350 0.233719 -0.002734 F\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "F-O-V",
"density": 3.34132535684628,
"density_atomic": 0.08085256988560306,
"volume": 371.04571991275594,
"volume_molar": 7.448298512367171,
"formula_full": "V6 O5 F19",
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"formula_anonymous": "A5B6C19",
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"spacegroup": 1
},
{
"id": "jvasp-111930",
"created_at": "2022-09-04T14:38:44.737743Z",
"updated_at": "2022-09-04T14:38:44.737765Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.214994 -0.018002 -0.268298\n-0.241709 6.258846 -0.262437\n-0.008068 -0.021364 6.251898\nLi Mn O F\n2 6 2 10\ndirect\n0.488221 0.502212 0.514100 Li\n0.007033 0.016102 0.023074 Li\n0.726705 0.445488 0.913390 Mn\n0.065628 0.242335 0.550165 Mn\n0.589419 0.077867 0.263460 Mn\n0.437102 0.905937 0.752407 Mn\n0.926826 0.759171 0.426176 Mn\n0.262748 0.565820 0.057645 Mn\n0.460763 0.597169 0.819733 O\n0.909356 0.061481 0.321516 O\n0.933101 0.681974 0.073668 F\n0.688406 0.096904 0.909625 F\n0.067056 0.307856 0.900492 F\n0.406479 0.184252 0.548874 F\n0.817082 0.474102 0.582987 F\n0.187102 0.534707 0.390160 F\n0.545072 0.403603 0.205040 F\n0.090677 0.909582 0.705819 F\n0.576596 0.794800 0.448986 F\n0.314617 0.938649 0.092674 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8624877300326284,
"density_atomic": 0.08226606025715122,
"volume": 243.11362349774663,
"volume_molar": 7.320322306885369,
"formula_full": "Li2 Mn6 O2 F10",
"formula_reduced": "LiMn3OF5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 1
},
{
"id": "jvasp-115200",
"created_at": "2022-09-04T14:38:44.758936Z",
"updated_at": "2022-09-04T14:38:44.758952Z",
"structure_string": "Li1 I3\n1.0\n6.154494 0.601202 0.635608\n-0.293710 -6.253063 1.109415\n1.068079 3.312548 -4.308480\nLi I\n1 3\ndirect\n0.042356 0.209532 0.078212 Li\n0.757916 0.711293 0.693870 I\n0.139290 0.350784 0.680287 I\n0.461159 0.012602 0.644344 I\n",
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"elements": [
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"density": 4.385877665879589,
"density_atomic": 0.027253524776560324,
"volume": 146.77000618430984,
"volume_molar": 22.096740914699613,
"formula_full": "Li1 I3",
"formula_reduced": "LiI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0434331374999999,
"spacegroup": 1
},
{
"id": "jvasp-112136",
"created_at": "2022-09-04T14:38:44.870649Z",
"updated_at": "2022-09-04T14:38:44.870682Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.371457 -0.014054 -0.030291\n-2.071438 4.366397 -0.595797\n-0.113023 -0.312230 14.219866\nZn H C O\n1 18 11 4\ndirect\n0.270029 0.768199 0.838084 Zn\n0.440913 0.922785 0.548663 H\n0.911631 0.458032 0.582178 H\n0.070849 0.702428 0.057027 H\n0.162666 0.028185 0.260183 H\n0.457895 0.897329 0.214511 H\n0.543147 0.249879 0.418340 H\n0.826092 0.106054 0.371349 H\n0.724197 0.781799 0.500985 H\n0.753285 0.792891 0.107870 H\n0.361304 0.207543 0.080883 H\n0.670425 0.152239 0.014712 H\n0.710287 0.474272 0.234080 H\n0.008219 0.357469 0.182431 H\n0.069622 0.712102 0.391068 H\n0.353808 0.568970 0.344527 H\n0.090988 -0.033839 0.648938 H\n0.325121 0.368032 0.690253 H\n0.191008 0.327557 0.524885 H\n0.406398 0.367952 0.950098 C\n0.572050 0.322488 0.037247 C\n0.844109 0.612960 0.096770 C\n0.937008 0.551052 0.193355 C\n0.225885 0.829886 0.252829 C\n0.969542 0.257505 0.567447 C\n0.596443 0.045997 0.410652 C\n0.669644 0.985046 0.509267 C\n0.074828 0.186864 0.661942 C\n0.822695 0.166113 0.735356 C\n0.299567 0.772362 0.351907 C\n0.459492 0.642402 0.942259 O\n0.841959 0.409052 0.788100 O\n0.584358 0.898715 0.737791 O\n0.206462 0.133727 0.890995 O\n",
"nsites": 34,
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"elements": [
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"C",
"O"
],
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"density": 1.7189798484982706,
"density_atomic": 0.1258516864809805,
"volume": 270.1592720025909,
"volume_molar": 4.785109304760969,
"formula_full": "Zn1 H18 C11 O4",
"formula_reduced": "ZnH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.575469835294118,
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{
"id": "jvasp-112848",
"created_at": "2022-09-04T14:38:44.873635Z",
"updated_at": "2022-09-04T14:38:44.873661Z",
"structure_string": "Li4 Mn3 Nb2 Cu3 O16\n1.0\n5.812650 0.045363 0.216469\n-2.747493 5.132120 -0.014689\n-0.050221 -0.001415 9.688529\nLi Mn Nb Cu O\n4 3 2 3 16\ndirect\n0.341239 0.681674 0.904635 Li\n0.980218 0.992914 0.993731 Li\n0.995097 0.991059 0.485354 Li\n0.680833 0.327257 0.404117 Li\n0.655408 0.832701 0.221632 Mn\n0.830899 0.661910 0.714369 Mn\n0.826368 0.161778 0.716864 Mn\n0.317658 0.637705 0.488142 Nb\n0.657101 0.343862 0.994873 Nb\n0.337928 0.166155 0.714349 Cu\n0.164424 0.831074 0.212582 Cu\n0.162138 0.336931 0.207674 Cu\n0.315226 0.193395 0.066749 O\n0.823717 0.667576 0.098734 O\n0.685800 0.346337 0.615174 O\n0.532549 0.046306 0.834620 O\n0.557206 0.532198 0.841271 O\n0.680984 0.845821 0.608335 O\n0.551864 0.566469 0.355807 O\n0.044174 0.483939 0.359405 O\n0.159146 0.313143 0.599569 O\n0.987821 0.986696 0.805527 O\n0.988361 0.003373 0.296591 O\n0.348139 0.672361 0.120024 O\n0.967059 0.476286 0.828853 O\n0.140548 0.804983 0.587553 O\n0.489614 0.966093 0.342616 O\n0.778493 0.130307 0.088690 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
"Nb",
"Cu",
"O"
],
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"density": 4.71942487772171,
"density_atomic": 0.09645703450266743,
"volume": 290.2846862789016,
"volume_molar": 6.24334014729995,
"formula_full": "Li4 Mn3 Nb2 Cu3 O16",
"formula_reduced": "Li4Mn3Nb2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.8541749240763545,
"spacegroup": 1
},
{
"id": "jvasp-112111",
"created_at": "2022-09-04T14:38:44.881469Z",
"updated_at": "2022-09-04T14:38:44.881493Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n3.881581 -0.258476 -0.332909\n-1.450868 4.498845 -0.149969\n-0.396934 0.036899 8.252537\nZn H C O\n1 6 5 4\ndirect\n0.346420 0.918027 0.264549 Zn\n0.334931 0.537337 0.650463 H\n0.884621 0.523288 0.573829 H\n0.040895 0.083952 0.819466 H\n0.243745 0.624990 0.938874 H\n0.597290 0.087643 0.743864 H\n0.805756 0.628713 0.866918 H\n0.004043 0.161771 0.482120 C\n0.042497 0.383270 0.622742 C\n0.892889 0.232511 0.775004 C\n0.949449 0.475214 0.909947 C\n0.809396 0.365927 0.068539 C\n0.260105 0.235280 0.392572 O\n0.715821 0.914355 0.455749 O\n0.580404 0.091228 0.069359 O\n0.906223 0.550870 0.194809 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.3115584049402003,
"density_atomic": 0.11392310171921871,
"volume": 140.44561426561665,
"volume_molar": 5.286145363951298,
"formula_full": "Zn1 H6 C5 O4",
"formula_reduced": "ZnH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.145450899999999,
"spacegroup": 1
},
{
"id": "jvasp-112135",
"created_at": "2022-09-04T14:38:45.026251Z",
"updated_at": "2022-09-04T14:38:45.026283Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.088383 0.144292 0.434496\n1.239432 4.274930 0.452984\n0.486638 0.221650 15.694326\nZn H C O\n1 18 11 4\ndirect\n0.074529 -0.008742 0.156887 Zn\n0.055169 0.762383 0.493711 H\n0.219304 0.282194 0.410305 H\n0.795853 0.217939 0.927851 H\n0.721958 0.241255 0.725446 H\n0.122654 0.164908 0.765685 H\n0.991134 0.245853 0.568868 H\n0.404041 0.155373 0.603551 H\n0.476575 0.654973 0.523904 H\n0.418531 0.268506 0.879103 H\n0.179630 0.827324 0.931004 H\n0.544311 0.751209 0.985025 H\n0.503542 0.760761 0.791894 H\n0.898185 0.683052 0.834517 H\n0.794478 0.746275 0.644825 H\n0.203603 0.654076 0.681357 H\n0.287022 0.816856 0.342807 H\n0.727021 0.668614 0.361348 H\n0.645137 0.174855 0.438082 H\n0.199020 0.507603 0.042271 C\n0.378550 0.633988 0.962121 C\n0.583053 0.396958 0.897349 C\n0.720737 0.566878 0.816668 C\n0.899436 0.357428 0.743361 C\n0.415930 0.379275 0.426477 C\n0.176854 0.354186 0.586118 C\n0.280872 0.556158 0.507798 C\n0.504001 0.598822 0.349867 C\n0.590565 0.449855 0.264873 C\n0.017897 0.546103 0.663939 C\n0.289973 0.208173 0.060551 O\n0.832368 0.180851 0.262180 O\n0.430333 0.583234 0.200735 O\n0.962252 0.701600 0.087329 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.717904438606456,
"density_atomic": 0.12577295248729148,
"volume": 270.32839197629136,
"volume_molar": 4.788104787957886,
"formula_full": "Zn1 H18 C11 O4",
"formula_reduced": "ZnH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.575685717647059,
"spacegroup": 1
},
{
"id": "jvasp-112149",
"created_at": "2022-09-04T14:38:45.202413Z",
"updated_at": "2022-09-04T14:38:45.202440Z",
"structure_string": "Zr1 H6 C5 O4\n1.0\n3.520952 0.004774 0.491856\n1.432447 4.016363 0.760063\n-0.071228 0.021684 8.627480\nZr H C O\n1 6 5 4\ndirect\n0.119432 0.116823 0.331600 Zr\n0.633350 0.958608 0.880670 H\n0.047351 0.081037 0.812032 H\n0.693146 0.855240 0.639578 H\n0.970020 0.437670 0.621486 H\n0.183187 0.486649 0.793900 H\n0.437194 0.670109 0.882483 H\n0.477909 0.642689 0.483329 C\n0.662685 0.612999 0.637424 C\n0.828885 0.144109 0.047912 C\n0.482031 0.493475 0.800291 C\n0.755565 0.157769 0.878913 C\n0.734865 0.746382 0.349089 O\n0.498560 0.317387 0.457249 O\n0.167277 0.955145 0.098148 O\n0.571867 0.317960 0.146568 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zr",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zr",
"density": 3.0113440524938517,
"density_atomic": 0.13110076455531885,
"volume": 122.04352929802093,
"volume_molar": 4.593520701749163,
"formula_full": "Zr1 H6 C5 O4",
"formula_reduced": "ZrH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.597204281249999,
"spacegroup": 1
}
]
}