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{
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"results": [
{
"id": "jvasp-25776",
"created_at": "2022-09-04T14:37:36.937972Z",
"updated_at": "2022-09-04T14:37:36.937996Z",
"structure_string": "Li8 Al4 B4 O16\n1.0\n0.000000 6.289959 -0.051089\n5.077885 0.000000 0.000000\n0.000000 -1.044724 -10.259528\nLi Al B O\n8 4 4 16\ndirect\n0.773956 0.327173 0.926913 Li\n0.226045 0.827172 0.573088 Li\n0.773956 0.172827 0.426913 Li\n0.896208 0.361120 0.210603 Li\n0.103793 0.861119 0.289398 Li\n0.103793 0.638879 0.789398 Li\n0.896208 0.138880 0.710603 Li\n0.226045 0.672826 0.073088 Li\n0.501845 0.848552 0.842589 Al\n0.501845 0.651447 0.342589 Al\n0.498156 0.348552 0.657411 Al\n0.498155 0.151447 0.157411 Al\n0.799915 0.821406 0.059499 B\n0.799916 0.678592 0.559499 B\n0.200085 0.321407 0.440501 B\n0.200086 0.178593 0.940501 B\n0.949139 0.798459 0.641581 O\n0.601916 0.357150 0.284395 O\n0.050862 0.298460 0.858419 O\n0.398085 0.857149 0.215605 O\n0.398085 0.642849 0.715605 O\n0.698721 0.808688 0.451383 O\n0.262360 0.912971 0.921811 O\n0.050862 0.201540 0.358419 O\n0.949139 0.701539 0.141581 O\n0.301279 0.191311 0.548617 O\n0.737641 0.087028 0.078189 O\n0.262360 0.587027 0.421811 O\n0.698722 0.691310 0.951383 O\n0.737641 0.412972 0.578189 O\n0.301279 0.308689 0.048617 O\n0.601916 0.142850 0.784395 O\n",
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"volume": 327.9571545816713,
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"formula_full": "Li8 Al4 B4 O16",
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{
"id": "jvasp-43671",
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"updated_at": "2022-09-04T14:37:51.617944Z",
"structure_string": "Li2 Ti1 Ni1 O4\n1.0\n0.000000 5.026949 0.008151\n2.961546 0.000000 0.000000\n0.000000 -1.635750 -4.830356\nLi Ti Ni O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500001 0.000000 Li\n0.500000 0.000000 0.500001 Ti\n0.000000 0.500001 0.500000 Ni\n0.744962 0.000000 0.268112 O\n0.272713 0.500001 0.266907 O\n0.255038 0.000000 0.731889 O\n0.727288 0.500001 0.733094 O\n",
"nsites": 8,
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],
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"density_atomic": 0.1113080099206468,
"volume": 71.87263527308883,
"volume_molar": 5.410339080083525,
"formula_full": "Li2 Ti1 Ni1 O4",
"formula_reduced": "Li2TiNiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.0271380916666666,
"spacegroup": 10
},
{
"id": "jvasp-57075",
"created_at": "2022-09-04T14:37:41.860507Z",
"updated_at": "2022-09-04T14:37:41.860528Z",
"structure_string": "Cd2 Hg4 S2 O12\n1.0\n6.863074 0.022566 0.051200\n3.292233 6.529179 -0.033359\n3.017050 0.928499 6.737465\nCd Hg S O\n2 4 2 12\ndirect\n0.671192 0.871237 0.775086 Cd\n0.328807 0.128764 0.224913 Cd\n0.162903 0.361718 0.779781 Hg\n0.334576 0.635228 0.220405 Hg\n0.665422 0.364774 0.779594 Hg\n0.837096 0.638283 0.220218 Hg\n0.207964 0.864834 0.699038 S\n0.792035 0.135167 0.300961 S\n0.682946 0.308442 0.418544 O\n0.142642 0.467192 0.273320 O\n0.199848 0.064395 0.566719 O\n0.857357 0.532809 0.726679 O\n0.800151 0.935606 0.433280 O\n0.967841 0.886023 0.830869 O\n0.341391 0.825891 0.830820 O\n0.545562 0.798483 0.136531 O\n0.317053 0.691559 0.581456 O\n0.032158 0.113978 0.169130 O\n0.454437 0.201518 0.863468 O\n0.658608 0.174110 0.169179 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Cd",
"Hg",
"S",
"O"
],
"chemical_system": "Cd-Hg-O-S",
"density": 7.085189498346855,
"density_atomic": 0.06649707611950599,
"volume": 300.7651037777476,
"volume_molar": 9.056248953228021,
"formula_full": "Cd2 Hg4 S2 O12",
"formula_reduced": "CdHg2SO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.2300729949999996,
"spacegroup": 2
},
{
"id": "jvasp-42258",
"created_at": "2022-09-04T14:37:55.980945Z",
"updated_at": "2022-09-04T14:37:55.980975Z",
"structure_string": "Li2 Fe4 O3 F8\n1.0\n4.977268 -0.003372 -0.013007\n-0.764735 6.390240 -0.104134\n-1.835603 -2.433246 6.001510\nLi Fe O F\n2 4 3 8\ndirect\n0.669928 0.195521 0.400586 Li\n0.330072 0.804478 0.599414 Li\n0.908267 0.248514 0.969670 Fe\n0.345489 0.374857 0.780071 Fe\n0.654511 0.625143 0.219929 Fe\n0.091734 0.751485 0.030330 Fe\n0.728997 0.530327 0.943602 O\n0.271003 0.469673 0.056398 O\n0.000000 0.000000 0.000000 O\n0.050459 0.796701 0.344116 F\n0.473961 0.113800 0.809014 F\n0.949541 0.203299 0.655884 F\n0.379277 0.285961 0.500509 F\n0.789833 0.368382 0.250616 F\n0.210167 0.631617 0.749384 F\n0.620723 0.714038 0.499492 F\n0.526039 0.886200 0.190986 F\n",
"nsites": 17,
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"elements": [
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"O",
"F"
],
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"density": 3.8329091539382976,
"density_atomic": 0.08974310441448527,
"volume": 189.4295958548996,
"volume_molar": 6.710421707930106,
"formula_full": "Li2 Fe4 O3 F8",
"formula_reduced": "Li2Fe4O3F8",
"formula_anonymous": "A2B3C4D8",
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"spacegroup": 2
},
{
"id": "jvasp-30296",
"created_at": "2022-09-04T14:37:51.604048Z",
"updated_at": "2022-09-04T14:37:51.604078Z",
"structure_string": "Zn2 H12 Se4 O16\n1.0\n-7.132204 -0.156367 0.000000\n-2.939864 7.233296 0.000000\n0.000000 0.000000 -6.853746\nZn H Se O\n2 12 4 16\ndirect\n0.499999 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.879165 0.917749 0.344035 H\n0.762023 0.740301 0.522716 H\n0.737976 0.759699 0.022716 H\n0.736650 0.369851 0.787228 H\n0.620833 0.582251 0.844035 H\n0.763349 0.130149 0.287228 H\n0.236650 0.869851 0.712773 H\n0.379166 0.417749 0.155965 H\n0.263349 0.630149 0.212772 H\n0.262023 0.240301 0.977284 H\n0.237976 0.259699 0.477284 H\n0.120834 0.082251 0.655965 H\n0.051690 0.609896 0.733427 Se\n0.551690 0.109896 0.766574 Se\n0.948309 0.390104 0.266574 Se\n0.448309 0.890104 0.233427 Se\n0.192563 -0.000298 0.763414 O\n0.104226 0.243653 0.458742 O\n0.395774 0.256347 0.958742 O\n0.307437 0.500298 0.263414 O\n0.261555 0.655122 0.678004 O\n0.462103 0.245694 0.567502 O\n0.238443 0.844879 0.178004 O\n0.537896 0.754306 0.432499 O\n0.738444 0.344878 0.321997 O\n0.692562 0.499702 0.736586 O\n0.604225 0.743653 0.041259 O\n0.895773 0.756347 0.541259 O\n0.807437 0.000297 0.236586 O\n0.962102 0.745694 0.932499 O\n0.761555 0.155122 0.821997 O\n0.037897 0.254306 0.067502 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"H",
"Se",
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],
"chemical_system": "H-O-Se-Zn",
"density": 3.327045107672464,
"density_atomic": 0.09530993749349352,
"volume": 356.730902297791,
"volume_molar": 6.318481491409132,
"formula_full": "Zn2 H12 Se4 O16",
"formula_reduced": "ZnH6(SeO4)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.587557360784313,
"spacegroup": 14
},
{
"id": "jvasp-110185",
"created_at": "2022-09-04T14:37:52.913369Z",
"updated_at": "2022-09-04T14:37:52.913402Z",
"structure_string": "Pr2 Cu1 Si3 Rh2\n1.0\n8.815481 0.028685 0.000000\n-7.795927 4.115463 0.000000\n0.000000 0.000000 4.125782\nPr Cu Si Rh\n2 1 3 2\ndirect\n0.895238 0.104764 -0.000000 Pr\n0.109445 0.890554 0.500000 Pr\n0.668303 0.331698 -0.000000 Cu\n0.317753 0.682247 0.500000 Si\n0.535386 0.464615 -0.000000 Si\n0.463014 0.536986 0.500000 Si\n0.254826 0.745173 -0.000000 Rh\n0.756035 0.243966 0.500000 Rh\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Rh"
],
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"density": 7.006098755851047,
"density_atomic": 0.05311904389700489,
"volume": 150.60512036910134,
"volume_molar": 11.337065425493392,
"formula_full": "Pr2 Cu1 Si3 Rh2",
"formula_reduced": "Pr2CuSi3Rh2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 2.55642649375,
"spacegroup": 38
},
{
"id": "jvasp-26566",
"created_at": "2022-09-04T14:37:41.899991Z",
"updated_at": "2022-09-04T14:37:41.900019Z",
"structure_string": "Mg6 B2 O6 F6\n1.0\n4.433037 -7.678246 -0.000000\n4.433037 7.678246 -0.000000\n0.000000 0.000000 3.110093\nMg B O F\n6 2 6 6\ndirect\n0.337176 0.367072 0.250000 Mg\n0.367072 0.029896 0.749999 Mg\n0.662825 0.632928 0.749999 Mg\n0.029896 0.662825 0.250000 Mg\n0.632928 0.970104 0.250000 Mg\n0.970104 0.337176 0.749999 Mg\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.749999 B\n0.550651 0.154633 0.250000 O\n0.396018 0.550651 0.749999 O\n0.154633 0.603982 0.749999 O\n0.449350 0.845368 0.749999 O\n0.603982 0.449350 0.250000 O\n0.845368 0.396018 0.250000 O\n0.700045 0.790020 0.250000 F\n0.910025 0.700045 0.749999 F\n0.299956 0.209980 0.749999 F\n0.089975 0.299956 0.250000 F\n0.209980 0.910025 0.250000 F\n0.790020 0.089975 0.749999 F\n",
"nsites": 20,
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"elements": [
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"O",
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],
"chemical_system": "B-F-Mg-O",
"density": 2.9602535636365643,
"density_atomic": 0.09446332886191722,
"volume": 211.72237143193644,
"volume_molar": 6.37510961402062,
"formula_full": "Mg6 B2 O6 F6",
"formula_reduced": "Mg3B(OF)3",
"formula_anonymous": "AB3C3D3",
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"spacegroup": 176
},
{
"id": "jvasp-109724",
"created_at": "2022-09-04T14:37:56.073520Z",
"updated_at": "2022-09-04T14:37:56.073541Z",
"structure_string": "La1 Pr1 Mn4 Si4\n1.0\n3.997506 0.000000 0.000000\n0.000000 3.997506 0.000000\n-0.000000 0.000000 10.580778\nLa Pr Mn Si\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Pr\n-0.000000 0.500000 0.252038 Mn\n0.500000 0.000000 0.747962 Mn\n0.500000 0.000000 0.252038 Mn\n-0.000000 0.500000 0.747962 Mn\n0.500000 0.500000 0.131360 Si\n0.000000 0.000000 0.626848 Si\n0.000000 0.000000 0.373152 Si\n0.500000 0.500000 0.868641 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.009507491353037,
"density_atomic": 0.05914310880701863,
"volume": 169.08140613016405,
"volume_molar": 10.182320276145749,
"formula_full": "La1 Pr1 Mn4 Si4",
"formula_reduced": "LaPr(MnSi)4",
"formula_anonymous": "ABC4D4",
"energy_above_hull": 3.909651821551724,
"spacegroup": 123
},
{
"id": "jvasp-60219",
"created_at": "2022-09-04T14:37:55.874961Z",
"updated_at": "2022-09-04T14:37:55.874981Z",
"structure_string": "V4 Zn6 Si8 O28\n1.0\n7.100097 -0.000000 3.023274\n2.440784 8.364854 4.116722\n0.336227 0.225688 9.059231\nV Zn Si O\n4 6 8 28\ndirect\n0.193884 0.250000 0.750000 V\n0.806116 0.750000 0.250000 V\n0.000000 0.000000 0.000000 V\n-0.000000 0.500000 0.500000 V\n0.938824 0.902645 0.441342 Zn\n0.282812 0.597354 0.058657 Zn\n0.717188 0.402646 0.941342 Zn\n0.604180 0.250000 0.749999 Zn\n0.061176 0.097355 0.558657 Zn\n0.395821 0.750000 0.250000 Zn\n0.526078 0.710269 0.653970 Si\n0.232360 0.599029 0.642198 Si\n0.109684 0.210269 0.153970 Si\n0.526412 0.099029 0.142198 Si\n0.473589 0.900971 0.857801 Si\n0.890317 0.789731 0.846029 Si\n0.473923 0.289731 0.346029 Si\n0.767640 0.400971 0.357801 Si\n0.063286 0.175559 0.016632 O\n0.101760 0.064698 0.342418 O\n0.642708 0.266649 0.425905 O\n0.508874 0.435302 0.157581 O\n0.664738 0.766649 0.925905 O\n0.881717 0.917344 0.247181 O\n0.491126 0.564698 0.842418 O\n0.458238 0.089763 0.806594 O\n0.898240 0.935302 0.657581 O\n0.645406 0.589763 0.306594 O\n0.335263 0.233351 0.074094 O\n0.490558 0.875420 0.684521 O\n0.711439 0.164391 0.967631 O\n0.744523 0.675559 0.516631 O\n0.255477 0.324441 0.483368 O\n0.953758 0.417345 0.747181 O\n0.357292 0.733351 0.574094 O\n0.050500 0.624580 0.815479 O\n0.936714 0.824441 0.983367 O\n0.354595 0.410237 0.693405 O\n0.949501 0.375420 0.184521 O\n0.288561 0.835608 0.032368 O\n0.118284 0.082656 0.752818 O\n0.541762 0.910236 0.193405 O\n0.046243 0.582655 0.252818 O\n0.156537 0.664391 0.467632 O\n0.509443 0.124580 0.315479 O\n0.843465 0.335609 0.532367 O\n",
"nsites": 46,
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"elements": [
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"Zn",
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],
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"density": 4.016424670950106,
"density_atomic": 0.08768500758166818,
"volume": 524.6050752422694,
"volume_molar": 6.867925231563778,
"formula_full": "V4 Zn6 Si8 O28",
"formula_reduced": "V2Zn3(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
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"spacegroup": 15
},
{
"id": "jvasp-35532",
"created_at": "2022-09-04T14:37:51.591537Z",
"updated_at": "2022-09-04T14:37:51.591560Z",
"structure_string": "Th2 Fe2 Si2 C1\n1.0\n0.000000 -3.988669 -0.000000\n4.227502 -1.994335 -3.499383\n4.283099 -1.994335 3.564185\nTh Fe Si C\n2 2 2 1\ndirect\n0.442297 0.816433 0.298969 Th\n0.557701 0.183566 0.701032 Th\n0.808174 0.308195 0.075456 Fe\n0.191824 0.691804 0.924545 Fe\n0.821978 0.625364 0.730678 Si\n0.178020 0.374635 0.269323 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"C"
],
"chemical_system": "C-Fe-Si-Th",
"density": 8.919560195856425,
"density_atomic": 0.058390434375121064,
"volume": 119.88264987085886,
"volume_molar": 10.3135741743444,
"formula_full": "Th2 Fe2 Si2 C1",
"formula_reduced": "Th2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.1320842,
"spacegroup": 12
},
{
"id": "jvasp-37937",
"created_at": "2022-09-04T14:37:57.490873Z",
"updated_at": "2022-09-04T14:37:57.490897Z",
"structure_string": "Ba4 Pr2 Ru2 O12\n1.0\n0.000000 6.105699 0.020347\n6.044988 0.000000 0.000000\n0.000000 -6.123193 -8.577819\nBa Pr Ru O\n4 2 2 12\ndirect\n0.749262 0.499967 0.251644 Ba\n0.250738 -0.000033 0.248356 Ba\n0.250738 0.500033 0.748356 Ba\n0.749263 0.000033 0.751644 Ba\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.180144 0.500028 0.227763 O\n0.819856 0.000028 0.272237 O\n0.251964 0.729904 0.025065 O\n0.748036 0.229904 0.474934 O\n0.748036 0.270096 0.974934 O\n0.748114 0.729988 0.974930 O\n0.251886 0.270012 0.025070 O\n0.748114 0.770012 0.474930 O\n0.180144 -0.000028 0.727763 O\n0.251886 0.229988 0.525070 O\n0.251965 0.770096 0.525065 O\n0.819856 0.499973 0.772237 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.441731353967306,
"density_atomic": 0.06332229313545558,
"volume": 315.8445313598656,
"volume_molar": 9.510301130626724,
"formula_full": "Ba4 Pr2 Ru2 O12",
"formula_reduced": "Ba2PrRuO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 12
},
{
"id": "jvasp-12580",
"created_at": "2022-09-04T14:37:57.315179Z",
"updated_at": "2022-09-04T14:37:57.315207Z",
"structure_string": "Cu2 H4 Se2 O10\n1.0\n5.129923 0.014427 0.015321\n-0.837848 5.538495 -0.098290\n-2.147598 -1.976973 6.905998\nCu H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Cu\n0.499999 0.500000 0.500000 Cu\n0.912184 0.478940 0.768864 H\n0.087814 0.521060 0.231136 H\n0.032484 0.675314 0.665343 H\n0.967515 0.324686 0.334657 H\n0.568694 0.868568 0.229000 Se\n0.431304 0.131433 0.771000 Se\n0.329345 0.346011 0.659885 O\n0.670654 0.653989 0.340116 O\n0.297468 0.840948 0.621140 O\n0.702531 0.159052 0.378860 O\n0.667735 0.815820 0.029900 O\n0.213611 0.802332 0.152893 O\n0.332264 0.184180 0.970100 O\n0.125843 0.381564 0.288581 O\n0.786387 0.197669 0.847107 O\n0.874155 0.618436 0.711419 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-H-O-Se",
"density": 3.8138272380615774,
"density_atomic": 0.09206648466658707,
"volume": 195.51088612958188,
"volume_molar": 6.541078202137075,
"formula_full": "Cu2 H4 Se2 O10",
"formula_reduced": "CuH2SeO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.3045001462962964,
"spacegroup": 2
}
]
}