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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3600",
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"results": [
{
"id": "jvasp-11560",
"created_at": "2022-09-04T14:37:19.953458Z",
"updated_at": "2022-09-04T14:37:19.953485Z",
"structure_string": "Ti2 Zn2 F10\n1.0\n4.990130 0.071318 -1.861527\n-2.035947 4.868855 -0.721751\n-0.060115 -0.059518 7.521952\nTi Zn F\n2 2 10\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.275678 0.525677 0.750000 Zn\n0.724322 0.474322 0.250000 Zn\n0.375582 0.125581 0.250000 F\n0.624418 0.874417 0.749999 F\n0.559233 0.707683 0.361290 F\n0.846392 0.197942 0.138710 F\n0.766422 0.663824 0.041372 F\n0.122451 0.725049 0.458627 F\n0.233578 0.336174 0.958627 F\n0.877549 0.274950 0.541372 F\n0.153608 0.802057 0.861290 F\n0.440767 0.292316 0.638710 F\n",
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"density": 3.782421472003692,
"density_atomic": 0.0765590054314774,
"volume": 182.8654894495778,
"volume_molar": 7.86601226865466,
"formula_full": "Ti2 Zn2 F10",
"formula_reduced": "TiZnF5",
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"spacegroup": 15
},
{
"id": "jvasp-29509",
"created_at": "2022-09-04T14:37:06.142893Z",
"updated_at": "2022-09-04T14:37:06.142928Z",
"structure_string": "Cr3 O8\n1.0\n5.418067 -0.919837 -1.173538\n-2.285866 5.041766 -0.966270\n-0.519893 -0.663071 5.293283\nCr O\n3 8\ndirect\n0.409046 0.240013 0.649079 Cr\n-0.000000 0.500001 0.500000 Cr\n0.590954 0.759986 0.350918 Cr\n0.281536 0.938775 0.734534 O\n0.229450 0.074177 0.303612 O\n0.795724 0.452944 0.734521 O\n0.770554 0.925821 0.696385 O\n0.712989 0.541250 0.254220 O\n0.718465 0.061227 0.265467 O\n0.204277 0.547058 0.265481 O\n0.287011 0.458749 0.745779 O\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 3.782311151418345,
"density_atomic": 0.08822826388087139,
"volume": 124.6766004015737,
"volume_molar": 6.82563670087772,
"formula_full": "Cr3 O8",
"formula_reduced": "Cr3O8",
"formula_anonymous": "A3B8",
"energy_above_hull": 3.5419654727272727,
"spacegroup": 12
},
{
"id": "jvasp-59198",
"created_at": "2022-09-04T14:38:13.773744Z",
"updated_at": "2022-09-04T14:38:13.773760Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n6.850737 -0.032384 -1.661147\n-3.635366 5.806700 -1.661147\n0.014064 0.025256 8.292629\nBa Mn O\n2 4 16\ndirect\n0.875000 0.125001 0.250000 Ba\n0.124999 0.875001 0.750000 Ba\n0.572030 0.427970 0.250000 Mn\n0.177970 0.822030 0.250000 Mn\n0.427970 0.572031 0.750000 Mn\n0.822030 0.177971 0.750000 Mn\n0.936385 0.131849 0.919825 O\n0.212022 0.516560 0.580174 O\n0.649985 0.640368 0.698770 O\n0.941598 0.451217 0.801230 O\n0.359632 0.350015 0.801230 O\n0.131848 0.936385 0.419825 O\n0.058402 0.548785 0.198770 O\n0.640368 0.649986 0.198770 O\n0.451215 0.941598 0.301229 O\n0.483440 0.787978 0.919825 O\n0.868152 0.063616 0.580174 O\n0.787977 0.483442 0.419825 O\n0.063615 0.868152 0.080174 O\n0.516559 0.212023 0.080174 O\n0.350014 0.359633 0.301230 O\n0.548785 0.058403 0.698770 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 3.7818809012617156,
"density_atomic": 0.06677141584548986,
"volume": 329.482304986738,
"volume_molar": 9.019040084360846,
"formula_full": "Ba2 Mn4 O16",
"formula_reduced": "BaMn2O8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 2.8642116775235107,
"spacegroup": 70
},
{
"id": "jvasp-43291",
"created_at": "2022-09-04T14:36:31.336735Z",
"updated_at": "2022-09-04T14:36:31.336764Z",
"structure_string": "Fe3 Co1 P4 O16\n1.0\n0.000000 4.741709 -0.047647\n5.734488 0.000000 0.000000\n0.000000 0.076426 -9.792439\nFe Co P O\n3 1 4 16\ndirect\n0.443482 0.500000 0.229304 Fe\n0.555943 0.000000 0.767961 Fe\n0.940787 0.000000 0.277828 Fe\n0.048775 0.500000 0.728529 Co\n0.112140 0.000000 0.589072 P\n0.394646 0.000000 0.091012 P\n0.607927 0.500000 0.903098 P\n0.883474 0.500000 0.419315 P\n0.736815 0.291174 0.343251 O\n0.793479 0.000000 0.610808 O\n0.709279 0.000000 0.119695 O\n0.772660 0.705725 0.826660 O\n0.772660 0.294275 0.826660 O\n0.662348 0.500000 0.056000 O\n0.348370 0.000000 0.936970 O\n0.200218 0.500000 0.388587 O\n0.241633 0.789909 0.163457 O\n0.290375 0.500000 0.881406 O\n0.736815 0.708826 0.343251 O\n0.256557 0.213518 0.662770 O\n0.256557 0.786482 0.662770 O\n0.178423 0.000000 0.435883 O\n0.241633 0.210091 0.163457 O\n0.815018 0.500000 0.572260 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-O-P",
"density": 3.7817144099098683,
"density_atomic": 0.09014152092151718,
"volume": 266.24800374619696,
"volume_molar": 6.680762315119189,
"formula_full": "Fe3 Co1 P4 O16",
"formula_reduced": "Fe3Co(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.328528141666667,
"spacegroup": 6
},
{
"id": "jvasp-9789",
"created_at": "2022-09-04T14:36:46.189291Z",
"updated_at": "2022-09-04T14:36:46.189325Z",
"structure_string": "Na4 Zn2 Ge2 O8\n1.0\n0.000000 5.377056 0.001544\n5.633292 0.000000 0.000000\n0.000000 -5.363630 -7.192734\nNa Zn Ge O\n4 2 2 8\ndirect\n0.511222 0.821263 0.003321 Na\n0.258556 0.320524 0.748163 Na\n0.511222 0.178737 0.503320 Na\n0.258556 0.679476 0.248163 Na\n0.997170 0.185699 0.998098 Zn\n0.997170 0.814300 0.498098 Zn\n0.745563 0.683744 0.750630 Ge\n0.745563 0.316256 0.250630 Ge\n0.390903 0.295526 0.226300 O\n0.390903 0.704474 0.726300 O\n0.676855 0.795545 0.542981 O\n0.676855 0.204454 0.042982 O\n0.037964 0.844604 0.955375 O\n0.855770 0.622126 0.275131 O\n0.855770 0.377873 0.775131 O\n0.037964 0.155396 0.455375 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O-Zn",
"density": 3.7815402376231075,
"density_atomic": 0.07345344403023407,
"volume": 217.82504838594446,
"volume_molar": 8.198581890212301,
"formula_full": "Na4 Zn2 Ge2 O8",
"formula_reduced": "Na2ZnGeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.8518535437500001,
"spacegroup": 7
},
{
"id": "jvasp-46689",
"created_at": "2022-09-04T14:38:00.058130Z",
"updated_at": "2022-09-04T14:38:00.058139Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.433180 0.000001 0.000000\n-3.216591 1.857099 8.606125\n3.216592 -5.571297 0.000000\nLi Mn F\n2 7 16\ndirect\n0.325254 -0.024236 0.325255 Li\n0.674745 0.024236 0.674746 Li\n0.000000 0.000000 0.000000 Mn\n0.267455 0.669838 0.517076 Mn\n0.114691 0.330161 0.732545 Mn\n0.482924 0.330161 0.114691 Mn\n0.517075 0.669838 0.885309 Mn\n0.885309 0.669838 0.267455 Mn\n0.732545 0.330161 0.482924 Mn\n0.825075 0.595074 0.598990 F\n0.828990 0.404925 0.174925 F\n0.074626 0.887165 0.189789 F\n0.622752 0.887165 0.074626 F\n0.401010 0.404925 0.828991 F\n0.597160 0.791478 0.597160 F\n0.402840 0.208521 0.402840 F\n0.171009 0.595074 0.825075 F\n0.377248 0.112834 -0.074626 F\n-0.074627 0.112834 0.810212 F\n0.810211 0.112834 0.377249 F\n0.174925 0.404925 0.401010 F\n0.189789 0.887165 0.622752 F\n0.220569 0.661705 0.220569 F\n0.598990 0.595074 0.171009 F\n0.779430 0.338294 0.779431 F\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.781446617266366,
"density_atomic": 0.08104949365703502,
"volume": 308.4535001019099,
"volume_molar": 7.430201582113504,
"formula_full": "Li2 Mn7 F16",
"formula_reduced": "Li2Mn7F16",
"formula_anonymous": "A2B7C16",
"energy_above_hull": 1.366747008386207,
"spacegroup": 148
},
{
"id": "jvasp-116676",
"created_at": "2022-09-04T14:38:50.864813Z",
"updated_at": "2022-09-04T14:38:50.864839Z",
"structure_string": "Mn2 Cr3 Ga1 S8\n1.0\n6.205985 0.006784 3.602238\n2.077397 5.847967 3.602238\n0.009598 0.006784 7.175672\nMn Cr Ga S\n2 3 1 8\ndirect\n0.374968 0.374967 0.374968 Mn\n0.625033 0.625032 0.625033 Mn\n0.500000 -0.000000 0.000000 Cr\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Ga\n0.240000 0.240000 0.240000 S\n0.779271 0.243546 0.243548 S\n0.243547 0.243546 0.779271 S\n0.243547 0.779271 0.243547 S\n0.760000 0.759999 0.760000 S\n0.220730 0.756453 0.756453 S\n0.756453 0.756453 0.220730 S\n0.756453 0.220728 0.756453 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Ga",
"S"
],
"chemical_system": "Cr-Ga-Mn-S",
"density": 3.781338690557607,
"density_atomic": 0.053842353511409466,
"volume": 260.01835148297016,
"volume_molar": 11.184765091525723,
"formula_full": "Mn2 Cr3 Ga1 S8",
"formula_reduced": "Mn2Cr3GaS8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.263957071982759,
"spacegroup": 166
},
{
"id": "jvasp-111847",
"created_at": "2022-09-04T14:38:42.108002Z",
"updated_at": "2022-09-04T14:38:42.108026Z",
"structure_string": "Mg6 Mo2 N8\n1.0\n5.799665 -0.012975 -0.045396\n1.407187 5.626377 -0.045396\n0.006118 0.004765 6.049535\nMg Mo N\n6 2 8\ndirect\n0.150118 0.615102 0.168262 Mg\n0.849883 0.384897 0.831736 Mg\n0.384898 0.849882 0.831736 Mg\n0.615102 0.150117 0.168262 Mg\n0.113718 0.113718 0.323573 Mg\n0.886282 0.886281 0.676425 Mg\n0.668223 0.668222 0.330359 Mo\n0.331778 0.331777 0.669638 Mo\n0.124699 0.124698 0.681786 N\n0.875301 0.875300 0.318212 N\n0.601823 0.151373 0.820248 N\n0.398177 0.848626 0.179750 N\n0.848626 0.398176 0.179750 N\n0.151375 0.601823 0.820248 N\n0.356947 0.356947 0.365699 N\n0.643053 0.643052 0.634299 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"N"
],
"chemical_system": "Mg-Mo-N",
"density": 3.78121352329675,
"density_atomic": 0.0810061110815646,
"volume": 197.5159625165772,
"volume_molar": 7.434180803885698,
"formula_full": "Mg6 Mo2 N8",
"formula_reduced": "Mg3MoN4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 3.37721700625,
"spacegroup": 12
},
{
"id": "jvasp-31950",
"created_at": "2022-09-04T14:37:14.924291Z",
"updated_at": "2022-09-04T14:37:14.924314Z",
"structure_string": "P4 Br28\n1.0\n7.593622 -0.000000 0.000000\n0.000000 9.583913 0.000000\n0.000000 0.000000 14.250104\nP Br\n4 28\ndirect\n0.750000 0.382751 0.654860 P\n0.750000 0.882751 0.845139 P\n0.250000 0.117249 0.154860 P\n0.250000 0.617249 0.345140 P\n0.520026 0.757852 0.885996 Br\n0.750000 0.439477 0.026587 Br\n0.520026 0.257852 0.614004 Br\n0.250000 0.576216 0.699664 Br\n0.750000 0.579854 0.577610 Br\n0.750000 0.923783 0.199664 Br\n0.250000 0.305505 0.874927 Br\n0.250000 0.060523 0.526587 Br\n0.479974 0.242148 0.114004 Br\n0.750000 0.939477 0.473413 Br\n0.250000 0.920145 0.077610 Br\n0.750000 0.194494 0.374927 Br\n0.750000 0.694494 0.125073 Br\n0.750000 0.925089 0.693645 Br\n0.250000 0.574910 0.193646 Br\n0.250000 0.420145 0.422390 Br\n0.020026 0.742148 0.385996 Br\n0.750000 0.079855 0.922390 Br\n0.250000 0.560522 0.973413 Br\n0.250000 0.074910 0.306354 Br\n0.020026 0.242148 0.114004 Br\n0.250000 0.076217 0.800336 Br\n0.979974 0.257852 0.614004 Br\n0.750000 0.425090 0.806354 Br\n0.750000 0.423783 0.300336 Br\n0.250000 0.805505 0.625073 Br\n0.979974 0.757852 0.885996 Br\n0.479974 0.742148 0.385996 Br\n",
"nsites": 32,
"nelements": 2,
"elements": [
"P",
"Br"
],
"chemical_system": "Br-P",
"density": 3.780709399259073,
"density_atomic": 0.03085603418254584,
"volume": 1037.0742983588364,
"volume_molar": 19.516898135297343,
"formula_full": "P4 Br28",
"formula_reduced": "PBr7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.320536779375,
"spacegroup": 62
},
{
"id": "jvasp-10886",
"created_at": "2022-09-04T14:37:11.421983Z",
"updated_at": "2022-09-04T14:37:11.422005Z",
"structure_string": "Mn2 Cu4 Si2 S8\n1.0\n6.194471 0.000000 0.000000\n0.000000 6.402772 0.000000\n0.000000 0.000000 7.494359\nMn Cu Si S\n2 4 2 8\ndirect\n0.329737 0.155914 0.000000 Mn\n0.829737 0.844086 0.500000 Mn\n0.319779 0.677145 0.748723 Cu\n0.819779 0.322855 0.751277 Cu\n0.319779 0.677145 0.251277 Cu\n0.819779 0.322855 0.248723 Cu\n0.330892 0.174819 0.500000 Si\n0.830892 0.825181 0.000000 Si\n0.982302 0.185371 0.500000 S\n0.482302 0.814628 0.000000 S\n0.449694 0.335276 0.266230 S\n0.949693 0.664724 0.233770 S\n0.943223 0.143657 0.000000 S\n0.443223 0.856343 0.500000 S\n0.449694 0.335276 0.733770 S\n0.949693 0.664724 0.766230 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Si",
"S"
],
"chemical_system": "Cu-Mn-S-Si",
"density": 3.7806920765263885,
"density_atomic": 0.0538286178167555,
"volume": 297.23965892023335,
"volume_molar": 11.187619159200219,
"formula_full": "Mn2 Cu4 Si2 S8",
"formula_reduced": "MnCu2SiS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.9851945926724135,
"spacegroup": 31
},
{
"id": "jvasp-55326",
"created_at": "2022-09-04T14:36:52.834046Z",
"updated_at": "2022-09-04T14:36:52.834074Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.702323 -0.000000 0.000000\n-0.000000 5.899314 0.000000\n0.000000 0.000000 10.187166\nLi Co P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.481611 0.749999 0.777746 Co\n0.981611 0.250000 0.722255 Co\n0.018388 0.749999 0.277746 Co\n0.518388 0.250000 0.222255 Co\n0.422201 0.250000 0.905623 P\n0.922201 0.749999 0.594377 P\n0.077798 0.250000 0.405623 P\n0.577798 0.749999 0.094377 P\n0.247575 0.749999 0.594749 O\n0.207688 0.250000 0.545586 O\n0.792312 0.749999 0.454414 O\n0.714268 0.542060 0.167740 O\n0.214269 0.042060 0.332260 O\n0.214269 0.457939 0.332260 O\n0.785731 0.542060 0.667740 O\n0.285731 0.457939 0.832260 O\n0.252425 0.749999 0.094749 O\n0.292312 0.250000 0.045586 O\n0.747575 0.250000 0.905252 O\n0.285731 0.042060 0.832260 O\n0.785731 0.957939 0.667740 O\n0.752424 0.250000 0.405251 O\n0.714268 0.957939 0.167740 O\n0.707687 0.749999 0.954414 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.780513599681758,
"density_atomic": 0.09908106777964583,
"volume": 282.59687372638535,
"volume_molar": 6.077993399700851,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.423140057142857,
"spacegroup": 62
},
{
"id": "jvasp-117823",
"created_at": "2022-09-04T14:38:28.774327Z",
"updated_at": "2022-09-04T14:38:28.774354Z",
"structure_string": "Br2 O1\n1.0\n4.171415 0.000000 -0.004049\n0.000000 3.436941 0.000000\n-0.023842 0.000000 5.386223\nBr O\n2 1\ndirect\n0.047306 0.000000 -0.034992 Br\n-0.102953 0.000000 0.466036 Br\n0.455648 0.000000 -0.031044 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Br",
"O"
],
"chemical_system": "Br-O",
"density": 3.7804918766395685,
"density_atomic": 0.038849310491528295,
"volume": 77.22144774369154,
"volume_molar": 15.501280933449829,
"formula_full": "Br2 O1",
"formula_reduced": "Br2O",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7740139033333335,
"spacegroup": 25
}
]
}