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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=4403",
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"results": [
{
"id": "jvasp-112114",
"created_at": "2022-09-04T14:38:44.900566Z",
"updated_at": "2022-09-04T14:38:44.900595Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.923157 -0.079124 -0.566920\n-1.117224 4.318933 -0.110185\n-0.102407 0.031104 11.937805\nCd H C O\n1 12 8 4\ndirect\n0.195883 0.654999 0.180508 Cd\n0.685705 0.803006 0.583438 H\n0.773121 0.026510 0.900337 H\n0.955094 0.420264 0.953679 H\n0.063915 0.944573 0.774283 H\n0.439330 0.943197 0.713101 H\n0.952514 0.366657 0.647929 H\n0.043221 0.806223 0.512746 H\n0.348644 0.503688 0.848258 H\n0.706150 0.506854 0.777569 H\n0.436754 0.889694 0.407342 H\n0.618742 0.283423 0.460708 H\n0.327944 0.365305 0.586753 H\n0.511604 0.173827 0.024979 C\n0.708088 0.239823 0.924953 C\n0.505686 0.354682 0.820742 C\n0.276327 0.094171 0.734880 C\n0.886171 0.955208 0.540274 C\n0.683768 0.070121 0.436074 C\n0.880216 0.136167 0.336040 C\n0.115520 0.215691 0.626147 C\n0.280611 0.913828 0.023328 O\n0.111199 0.396174 0.337694 O\n0.805436 0.925326 0.254109 O\n0.586342 0.384709 0.106892 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
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"density": 2.3511203473869267,
"density_atomic": 0.12437896229120225,
"volume": 200.99862178837566,
"volume_molar": 4.841767971902405,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.42235015,
"spacegroup": 2
},
{
"id": "jvasp-101958",
"created_at": "2022-09-04T14:36:45.735912Z",
"updated_at": "2022-09-04T14:36:45.735932Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.134760 -0.108902 -0.452823\n-1.248664 4.075932 -0.190188\n0.080638 -0.107716 12.147850\nCd H C O\n1 12 8 4\ndirect\n0.425061 0.081070 0.176952 Cd\n0.236024 0.822377 0.557795 H\n0.429005 0.705623 0.886438 H\n0.332610 0.324571 0.943287 H\n0.051962 0.813625 0.770462 H\n0.632433 0.721226 0.705031 H\n0.108850 0.314933 0.663392 H\n0.799042 0.720003 0.508131 H\n0.882618 0.270785 0.857491 H\n0.480434 0.165693 0.780120 H\n0.244852 0.279707 0.466929 H\n0.809345 0.168899 0.420993 H\n0.678578 0.200854 0.607894 H\n0.772111 0.689905 0.022257 C\n0.542057 0.520349 0.916986 C\n0.689842 0.377136 0.823047 C\n0.825777 0.607552 0.734443 C\n-0.000207 0.613203 0.535301 C\n0.040436 0.383493 0.440386 C\n0.132973 0.526827 0.332279 C\n0.905079 0.417892 0.635750 C\n0.070545 0.884528 0.016151 O\n0.328978 0.822808 0.334845 O\n0.023242 0.330746 0.241959 O\n0.645310 0.642349 0.114808 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.327015277268855,
"density_atomic": 0.12310375593667655,
"volume": 203.0807249525333,
"volume_molar": 4.891922845228001,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.42247255,
"spacegroup": 1
},
{
"id": "jvasp-112195",
"created_at": "2022-09-04T14:38:45.478782Z",
"updated_at": "2022-09-04T14:38:45.478794Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.141402 0.072298 0.071405\n1.244016 4.368674 0.652907\n-0.214693 -0.066444 11.704138\nCd H C O\n1 12 8 4\ndirect\n0.947062 0.784493 0.192305 Cd\n0.682183 0.280819 0.580867 H\n0.842958 0.700625 0.896711 H\n0.455712 0.728919 0.959616 H\n0.531462 0.844224 0.696644 H\n0.153505 0.868311 0.768189 H\n0.090282 0.427345 0.660979 H\n0.577292 0.651690 0.499755 H\n0.755766 0.283732 0.786120 H\n0.369879 0.313434 0.852832 H\n0.255126 0.137536 0.474475 H\n0.064709 0.528211 0.415265 H\n0.014492 0.794184 0.580078 H\n0.834466 0.320451 0.022955 C\n0.669692 0.566470 0.923688 C\n0.542696 0.446389 0.822039 C\n0.360746 0.708941 0.728248 C\n0.470610 0.470357 0.538779 C\n0.305786 0.354831 0.442501 C\n0.530723 0.312709 0.340123 C\n0.214094 0.600921 0.626740 C\n0.761648 0.067320 0.027235 O\n0.755164 0.057354 0.340181 O\n0.491868 0.548254 0.261233 O\n0.032793 0.360921 0.098848 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Cd",
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"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.2403752148940406,
"density_atomic": 0.11852032359005027,
"volume": 210.9342874094105,
"volume_molar": 5.0811038795590635,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 1
},
{
"id": "jvasp-101960",
"created_at": "2022-09-04T14:36:48.245584Z",
"updated_at": "2022-09-04T14:36:48.245611Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.772675 0.036518 -0.108410\n-1.897997 4.200704 -0.938773\n0.021858 -1.403808 13.343596\nCd H C O\n1 12 8 4\ndirect\n0.741662 0.877896 0.182007 Cd\n0.131325 0.861461 0.513509 H\n0.334619 0.493258 0.933391 H\n0.849115 0.423699 0.906105 H\n0.304986 0.177667 0.725819 H\n-0.161163 0.177608 0.717246 H\n0.006146 0.566377 0.642404 H\n0.715463 0.939187 0.532281 H\n0.146556 0.879775 0.855409 H\n0.654585 0.811117 0.833033 H\n0.687750 0.246709 0.433804 H\n0.283591 0.336174 0.452678 H\n0.537138 0.559737 0.646004 H\n0.967612 0.269615 0.031083 C\n0.035724 0.307853 0.924385 C\n-0.046181 -0.010985 0.836398 C\n-0.003280 0.032158 0.728596 C\n0.831570 0.755772 0.529862 C\n0.588824 0.441990 0.439789 C\n0.578723 0.486252 0.332695 C\n-0.163289 0.708686 0.637370 C\n0.072711 0.523804 0.113495 O\n0.426879 0.235282 0.249150 O\n0.725721 0.777709 0.331221 O\n0.803377 0.979877 0.033302 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.2813998399696187,
"density_atomic": 0.12069060819541179,
"volume": 207.14122145711755,
"volume_molar": 4.989734371252376,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.4225217500000005,
"spacegroup": 1
},
{
"id": "jvasp-21810",
"created_at": "2022-09-04T14:37:29.292771Z",
"updated_at": "2022-09-04T14:37:29.292796Z",
"structure_string": "Ta4 Mn8\n1.0\n2.395659 -4.149403 0.000000\n2.395659 4.149403 -0.000000\n-0.000000 -0.000000 7.886281\nTa Mn\n4 8\ndirect\n0.333333 0.666667 0.937074 Ta\n0.666667 0.333333 0.437074 Ta\n0.666667 0.333333 0.062926 Ta\n0.333333 0.666667 0.562926 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.827996 0.172004 0.750000 Mn\n0.172004 0.344009 0.250000 Mn\n0.655991 0.827996 0.250000 Mn\n0.344009 0.172004 0.750000 Mn\n0.827996 0.655991 0.750000 Mn\n0.172004 0.827996 0.250000 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ta",
"Mn"
],
"chemical_system": "Mn-Ta",
"density": 12.320445935638576,
"density_atomic": 0.07653646259903449,
"volume": 156.78801439866103,
"volume_molar": 7.868329101580363,
"formula_full": "Ta4 Mn8",
"formula_reduced": "TaMn2",
"formula_anonymous": "AB2",
"energy_above_hull": 4.422531227586207,
"spacegroup": 194
},
{
"id": "jvasp-103090",
"created_at": "2022-09-04T14:37:14.981669Z",
"updated_at": "2022-09-04T14:37:14.981699Z",
"structure_string": "Hf1 Ti1 N2\n1.0\n2.989182 -0.003862 4.453439\n1.353164 2.665365 4.453439\n-0.006302 -0.003862 5.363609\nHf Ti N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.499998 0.500002 0.500000 Ti\n0.247854 0.247856 0.247855 N\n0.752143 0.752147 0.752145 N\n",
"nsites": 4,
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"elements": [
"Hf",
"Ti",
"N"
],
"chemical_system": "Hf-N-Ti",
"density": 9.854154825906228,
"density_atomic": 0.09331763043647896,
"volume": 42.864354584343936,
"volume_molar": 6.453379422336761,
"formula_full": "Hf1 Ti1 N2",
"formula_reduced": "HfTiN2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-101959",
"created_at": "2022-09-04T14:36:46.873891Z",
"updated_at": "2022-09-04T14:36:46.873913Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.336437 0.308969 0.432626\n0.592864 4.121603 0.313638\n0.265225 0.737714 11.715941\nCd H C O\n1 12 8 4\ndirect\n0.049822 0.319099 0.810239 Cd\n0.759082 0.158098 0.426405 H\n0.776842 0.045104 0.111298 H\n0.830566 0.699960 0.036519 H\n0.097886 0.137942 0.221375 H\n0.430670 0.048721 0.299435 H\n0.918636 0.635904 0.327288 H\n0.111349 0.042413 0.494905 H\n0.291375 0.599881 0.134412 H\n0.612195 0.507438 0.218803 H\n0.564942 0.670613 0.528610 H\n0.938536 0.505820 0.581226 H\n0.263976 0.526638 0.398477 H\n0.470673 0.082720 0.979061 C\n0.648767 0.886631 0.077533 C\n0.451384 0.712677 0.173499 C\n0.266554 0.932807 0.263254 C\n0.933681 0.943893 0.459542 C\n0.770389 0.735355 0.557691 C\n0.667423 0.922065 0.662353 C\n0.093658 0.740319 0.361836 C\n0.560206 0.328144 0.916133 O\n0.423805 0.151278 0.659860 O\n0.846208 0.852429 0.746528 O\n0.225448 0.988277 0.960048 O\n",
"nsites": 25,
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"C",
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],
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"density_atomic": 0.12136369216252986,
"volume": 205.99241465495365,
"volume_molar": 4.962061266177671,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 1
},
{
"id": "jvasp-68961",
"created_at": "2022-09-04T14:36:21.875874Z",
"updated_at": "2022-09-04T14:36:21.875901Z",
"structure_string": "Ba1 Sn1 W2\n1.0\n4.381435 0.000000 -0.000000\n-0.000000 4.381435 -0.000000\n0.000000 0.000000 4.816296\nBa Sn W\n1 1 2\ndirect\n0.000000 -0.000000 0.500000 Ba\n0.500001 0.500001 0.500000 Sn\n0.500001 0.000000 0.000000 W\n0.000000 0.500001 0.000000 W\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.043262745326132904,
"volume": 92.45830263073472,
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"formula_full": "Ba1 Sn1 W2",
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"spacegroup": 123
},
{
"id": "jvasp-103977",
"created_at": "2022-09-04T14:37:06.135242Z",
"updated_at": "2022-09-04T14:37:06.135275Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.632300 -0.084253 0.319000\n-0.049314 4.134128 1.043154\n0.313904 0.962434 13.366276\nCd H C O\n1 12 8 4\ndirect\n0.050090 0.382931 0.182220 Cd\n0.259525 0.321149 0.539828 H\n0.519327 0.762403 0.908232 H\n0.958716 0.890899 0.922741 H\n0.406012 0.035603 0.731457 H\n0.885879 0.104968 0.702432 H\n0.340063 0.658658 0.656899 H\n0.740065 0.333406 0.504027 H\n0.381351 0.396809 0.845954 H\n0.862899 0.466923 0.821938 H\n0.283993 0.948599 0.466832 H\n0.753712 0.950477 0.426905 H\n0.817055 0.706639 0.618047 H\n0.511591 0.967104 0.028691 C\n0.674429 0.969883 0.919394 C\n0.639102 0.284302 0.828095 C\n0.631619 0.219755 0.722461 C\n0.515731 0.472533 0.528353 C\n0.496474 0.799464 0.441003 C\n0.396002 0.794775 0.334967 C\n0.577466 0.532141 0.632011 C\n0.581529 0.710729 0.106510 O\n0.178377 0.570936 0.328887 O\n0.514628 0.052898 0.254978 O\n0.287762 0.180768 0.038894 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.12719130908733364,
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"volume_molar": 4.7347108880411035,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 1
},
{
"id": "jvasp-22229",
"created_at": "2022-09-04T14:37:34.456886Z",
"updated_at": "2022-09-04T14:37:34.456913Z",
"structure_string": "Hf12 Sb4\n1.0\n5.361602 0.000000 1.909656\n2.680801 7.920795 0.954828\n0.023170 -0.000001 8.416462\nHf Sb\n12 4\ndirect\n0.327346 0.670070 0.624088 Hf\n0.048566 0.624087 0.329930 Hf\n0.002583 0.375912 0.670070 Hf\n0.621504 0.329929 0.375913 Hf\n0.951878 0.028438 0.598462 Hf\n0.449659 0.598462 0.971562 Hf\n0.019683 0.401538 0.028438 Hf\n0.578778 0.971561 0.401538 Hf\n0.118568 0.977154 0.187350 Hf\n0.694080 0.187350 0.022846 Hf\n0.904277 0.812650 0.977155 Hf\n0.283073 0.022845 0.812650 Hf\n0.183852 0.257869 0.322366 Sb\n0.493781 0.322366 0.742131 Sb\n0.558278 0.677634 0.257869 Sb\n0.764087 0.742131 0.677635 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Hf",
"Sb"
],
"chemical_system": "Hf-Sb",
"density": 12.225302076882276,
"density_atomic": 0.044807747647519304,
"volume": 357.0811040506699,
"volume_molar": 13.43995419580838,
"formula_full": "Hf12 Sb4",
"formula_reduced": "Hf3Sb",
"formula_anonymous": "AB3",
"energy_above_hull": 4.423058774999999,
"spacegroup": 82
},
{
"id": "jvasp-112028",
"created_at": "2022-09-04T14:38:43.421220Z",
"updated_at": "2022-09-04T14:38:43.421242Z",
"structure_string": "Ca2 H20 C14 O8\n1.0\n4.368025 -0.069543 -0.255811\n-1.232684 7.456182 -0.863200\n0.016742 0.137382 11.305441\nCa H C O\n2 20 14 8\ndirect\n0.927212 0.500243 0.819485 Ca\n0.927212 0.000243 0.819485 Ca\n0.192594 0.078427 0.398203 H\n0.190466 0.807368 0.443804 H\n0.190466 0.307368 0.443803 H\n0.735025 0.840392 0.541675 H\n0.735024 0.340393 0.541675 H\n0.736823 0.114912 0.498693 H\n0.736824 0.614912 0.498693 H\n0.669459 0.667525 0.287188 H\n0.669458 0.167526 0.287188 H\n0.192595 0.578427 0.398203 H\n0.668959 0.394211 0.334348 H\n0.668960 0.894211 0.334348 H\n0.659316 0.745855 0.073616 H\n0.658073 0.969401 0.128543 H\n0.658072 0.469401 0.128543 H\n0.659316 0.245855 0.073616 H\n0.145377 0.869588 0.220257 H\n0.159577 0.145465 0.167351 H\n0.159577 0.645465 0.167351 H\n0.145377 0.369588 0.220257 H\n0.503705 0.840762 0.098372 C\n0.503705 0.340762 0.098372 C\n0.306159 0.776613 0.198238 C\n0.306159 0.276613 0.198238 C\n0.513596 0.763566 0.309558 C\n0.513595 0.263566 0.309558 C\n0.342862 0.711028 0.418813 C\n0.579465 0.709448 0.523117 C\n0.579465 0.209449 0.523117 C\n0.329898 0.861774 0.982906 C\n0.329898 0.361774 0.982906 C\n0.464088 0.657254 0.640811 C\n0.464087 0.157254 0.640811 C\n0.342861 0.211029 0.418813 C\n0.657579 0.214098 0.733134 O\n0.204928 0.056483 0.646006 O\n0.204929 0.556482 0.646006 O\n0.453669 0.475602 0.916288 O\n0.453670 0.975602 0.916288 O\n0.059453 0.268122 0.952427 O\n0.059453 0.768122 0.952427 O\n0.657580 0.714097 0.733134 O\n",
"nsites": 44,
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"elements": [
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"C",
"O"
],
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"density": 1.7897878127976212,
"density_atomic": 0.11962059767186516,
"volume": 367.82962847834716,
"volume_molar": 5.0343677236252535,
"formula_full": "Ca2 H20 C14 O8",
"formula_reduced": "CaH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.423175655454545,
"spacegroup": 1
},
{
"id": "jvasp-102161",
"created_at": "2022-09-04T14:36:35.731446Z",
"updated_at": "2022-09-04T14:36:35.731467Z",
"structure_string": "Zr1 Ta1 Co4\n1.0\n4.164986 0.000000 2.404655\n1.388329 3.926787 2.404655\n0.000000 0.000000 4.809312\nZr Ta Co\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ta\n0.624745 0.624745 0.125768 Co\n0.624745 0.125767 0.624744 Co\n0.125767 0.624745 0.624744 Co\n0.624745 0.624745 0.624745 Co\n",
"nsites": 6,
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"elements": [
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],
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"volume": 78.65635970385199,
"volume_molar": 7.89466116342981,
"formula_full": "Zr1 Ta1 Co4",
"formula_reduced": "ZrTaCo4",
"formula_anonymous": "ABC4",
"energy_above_hull": 4.42322455,
"spacegroup": 216
}
]
}