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"results": [
{
"id": "jvasp-51412",
"created_at": "2022-09-04T14:37:13.219170Z",
"updated_at": "2022-09-04T14:37:13.219199Z",
"structure_string": "Ca1 Zn2 P2 O2\n1.0\n4.491826 0.000313 -0.000003\n-2.245641 3.889566 -0.000000\n0.000381 0.000219 6.974195\nCa Zn P O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333367 0.666684 0.251798 Zn\n0.666634 0.333317 0.748203 Zn\n0.333330 0.666665 0.749102 P\n0.666671 0.333335 0.250899 P\n0.333263 0.666631 0.526388 O\n0.666739 0.333369 0.473613 O\n",
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"elements": [
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"density_atomic": 0.057446346341301496,
"volume": 121.85283217859403,
"volume_molar": 10.483070105487867,
"formula_full": "Ca1 Zn2 P2 O2",
"formula_reduced": "CaZn2(PO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 164
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{
"id": "jvasp-8120",
"created_at": "2022-09-04T14:37:00.313387Z",
"updated_at": "2022-09-04T14:37:00.313412Z",
"structure_string": "Ca2 Zn2 S2 O2\n1.0\n1.881124 -3.258203 -0.000000\n1.881124 3.258203 0.000000\n0.000000 -0.000000 11.424227\nCa Zn S O\n2 2 2 2\ndirect\n0.333332 0.666666 0.729607 Ca\n0.666666 0.333332 0.229607 Ca\n0.000000 0.000000 0.499443 Zn\n0.000000 0.000000 0.999444 Zn\n0.666666 0.333332 0.915634 S\n0.333332 0.666666 0.415634 S\n0.000000 0.000000 0.167625 O\n0.000000 0.000000 0.667625 O\n",
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"elements": [
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"density_atomic": 0.057126498300349444,
"volume": 140.04009064128238,
"volume_molar": 10.541764223562014,
"formula_full": "Ca2 Zn2 S2 O2",
"formula_reduced": "CaZnSO",
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"spacegroup": 186
},
{
"id": "jvasp-111627",
"created_at": "2022-09-04T14:38:40.650589Z",
"updated_at": "2022-09-04T14:38:40.650623Z",
"structure_string": "Ca2 Zn2 Si2 O10\n1.0\n8.417950 -0.019598 0.572174\n-7.005056 4.668130 0.572174\n-0.011802 -0.038828 5.414475\nCa Zn Si O\n2 2 2 10\ndirect\n0.225511 0.083976 0.112755 Ca\n0.083976 0.225511 0.612755 Ca\n0.768817 0.269285 0.992445 Zn\n0.269285 0.768818 0.492445 Zn\n0.650895 0.376216 0.508187 Si\n0.376216 0.650896 0.008186 Si\n0.787872 0.836387 0.365883 O\n0.836387 0.787872 0.865883 O\n0.702999 0.992231 0.922337 O\n0.992231 0.702999 0.422337 O\n0.597137 0.179209 0.339378 O\n0.179209 0.597137 0.839378 O\n0.549997 0.232902 0.807729 O\n0.232902 0.549998 0.307729 O\n0.441465 0.347094 0.435286 O\n0.347094 0.441465 0.935286 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Zn",
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"O"
],
"chemical_system": "Ca-O-Si-Zn",
"density": 3.339385751151804,
"density_atomic": 0.07533004872820949,
"volume": 212.39864131414458,
"volume_molar": 7.994340720165813,
"formula_full": "Ca2 Zn2 Si2 O10",
"formula_reduced": "CaZnSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.6556158649999997,
"spacegroup": 9
},
{
"id": "jvasp-27483",
"created_at": "2022-09-04T14:38:15.990276Z",
"updated_at": "2022-09-04T14:38:15.990305Z",
"structure_string": "Ca2 Zn2 Si4 O12\n1.0\n5.188176 -0.008054 1.054569\n1.237006 6.544896 0.614301\n-0.007874 0.027170 6.688977\nCa Zn Si O\n2 2 4 12\ndirect\n0.250001 0.699909 0.300092 Ca\n0.750001 0.300093 0.699908 Ca\n0.250001 0.094268 0.905732 Zn\n0.750001 0.905733 0.094268 Zn\n0.770681 0.379988 0.193308 Si\n0.729321 0.806693 0.620013 Si\n0.229321 0.620013 0.806692 Si\n0.270681 0.193308 0.379987 Si\n0.355520 0.026532 0.206815 O\n0.144481 0.793186 0.973468 O\n0.509226 0.329224 0.371692 O\n0.673498 0.610534 0.111169 O\n0.826504 0.888832 0.389467 O\n0.326504 0.389467 0.888831 O\n0.173498 0.111169 0.610533 O\n0.009226 0.371692 0.329224 O\n0.490776 0.670777 0.628308 O\n0.990776 0.628309 0.670777 O\n0.855521 0.206815 0.026532 O\n0.644482 0.973469 0.793185 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ca-O-Si-Zn",
"density": 3.7662219807438833,
"density_atomic": 0.08802767936151545,
"volume": 227.2012637963933,
"volume_molar": 6.841189957158862,
"formula_full": "Ca2 Zn2 Si4 O12",
"formula_reduced": "CaZn(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-85707",
"created_at": "2022-09-04T14:35:53.391288Z",
"updated_at": "2022-09-04T14:35:53.391325Z",
"structure_string": "Ca2 Zr2 Ge2 O10\n1.0\n6.932075 -0.058722 -2.859198\n-0.098251 4.649850 3.545618\n0.101980 -4.581451 3.211276\nCa Zr Ge O\n2 2 2 10\ndirect\n0.795128 0.817423 0.153168 Ca\n0.204873 0.182578 0.846832 Ca\n0.500000 0.500001 0.500000 Zr\n0.000000 0.500001 0.500000 Zr\n0.251219 0.825889 0.185271 Ge\n0.748782 0.174113 0.814730 Ge\n0.249809 0.430004 0.602598 O\n0.750192 0.569997 0.397403 O\n0.052749 0.743839 0.899362 O\n0.947251 0.256163 0.100638 O\n0.396712 0.127173 0.212409 O\n0.603290 0.872829 0.787592 O\n0.620425 0.389299 0.810881 O\n0.379576 0.610703 0.189120 O\n0.870138 0.160661 0.567252 O\n0.129863 0.839340 0.432749 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ca-Ge-O-Zr",
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"density_atomic": 0.07402486568811927,
"volume": 216.14358704021188,
"volume_molar": 8.135294409546674,
"formula_full": "Ca2 Zr2 Ge2 O10",
"formula_reduced": "CaZrGeO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-97864",
"created_at": "2022-09-04T14:35:57.806301Z",
"updated_at": "2022-09-04T14:35:57.806320Z",
"structure_string": "Ca1 Zr4 P6 O24\n1.0\n7.735302 -0.016000 4.862760\n2.678874 7.256638 4.862760\n-0.023013 -0.016000 9.136784\nCa Zr P O\n1 4 6 24\ndirect\n0.500000 0.500000 0.500000 Ca\n0.351958 0.351958 0.351958 Zr\n0.861311 0.861311 0.861311 Zr\n0.648041 0.648042 0.648042 Zr\n0.138689 0.138689 0.138689 Zr\n0.528569 0.954373 0.257773 P\n0.742227 0.471430 0.045627 P\n0.954373 0.257773 0.528570 P\n0.045627 0.742228 0.471430 P\n0.471430 0.045627 0.742227 P\n0.257772 0.528570 0.954373 P\n0.958641 0.076950 0.692609 O\n0.982015 0.241630 0.356344 O\n0.591627 0.422621 0.237584 O\n0.017985 0.758371 0.643655 O\n0.894266 0.684194 0.509386 O\n0.356344 0.982015 0.241630 O\n0.758370 0.643656 0.017985 O\n0.762416 0.408373 0.577379 O\n0.643656 0.017985 0.758370 O\n0.684194 0.509386 0.894266 O\n0.237584 0.591627 0.422621 O\n0.490614 0.105733 0.315806 O\n0.509386 0.894267 0.684194 O\n0.923049 0.307391 0.041359 O\n0.241630 0.356345 0.982015 O\n0.315806 0.490614 0.105733 O\n0.076950 0.692609 0.958640 O\n0.041359 0.923050 0.307391 O\n0.692608 0.958641 0.076951 O\n0.408373 0.577379 0.762416 O\n0.422621 0.237584 0.591627 O\n0.105733 0.315806 0.490614 O\n0.307391 0.041359 0.923049 O\n0.577378 0.762416 0.408373 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-O-P-Zr",
"density": 3.1463546249626715,
"density_atomic": 0.06803151289688099,
"volume": 514.467465291436,
"volume_molar": 8.85198712121555,
"formula_full": "Ca1 Zr4 P6 O24",
"formula_reduced": "CaZr4(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy_above_hull": 3.334207583428572,
"spacegroup": 148
},
{
"id": "jvasp-98790",
"created_at": "2022-09-04T14:36:04.727132Z",
"updated_at": "2022-09-04T14:36:04.727169Z",
"structure_string": "Ca4 Zr2 Si8 O24\n1.0\n5.336590 -0.007771 0.000000\n-2.418004 7.032274 0.000000\n0.000000 0.000000 13.760820\nCa Zr Si O\n4 2 8 24\ndirect\n0.000000 0.500000 0.000000 Ca\n0.837842 0.187209 0.250000 Ca\n0.162158 0.812790 0.750000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.435731 0.384198 0.359967 Si\n0.565953 0.179707 0.638403 Si\n0.435731 0.384198 0.140033 Si\n0.434047 0.820292 0.361597 Si\n0.564270 0.615802 0.859967 Si\n0.565953 0.179707 0.861597 Si\n0.564270 0.615802 0.640033 Si\n0.434047 0.820292 0.138403 Si\n0.737779 0.956136 0.120742 O\n0.220000 0.258173 0.437634 O\n0.733045 0.381827 0.133385 O\n0.401464 0.594395 0.372837 O\n0.266956 0.618173 0.633385 O\n0.262221 0.043864 0.620742 O\n0.780001 0.741827 0.562366 O\n0.789715 0.156933 0.934727 O\n0.220000 0.258173 0.062366 O\n0.210286 0.843067 0.434727 O\n0.598537 0.405604 0.627163 O\n0.780001 0.741827 0.937634 O\n0.635568 0.129571 0.750000 O\n0.733045 0.381827 0.366615 O\n0.307834 0.304647 0.250000 O\n0.598537 0.405604 0.872837 O\n0.692167 0.695353 0.750000 O\n0.737779 0.956136 0.379258 O\n0.401464 0.594395 0.127163 O\n0.262221 0.043864 0.879258 O\n0.266956 0.618173 0.866615 O\n0.210286 0.843067 0.065273 O\n0.364433 0.870428 0.250000 O\n0.789715 0.156933 0.565273 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 3.0608308092374887,
"density_atomic": 0.07362022910801048,
"volume": 516.162479530579,
"volume_molar": 8.180008175694121,
"formula_full": "Ca4 Zr2 Si8 O24",
"formula_reduced": "Ca2Zr(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.8109243021052626,
"spacegroup": 11
},
{
"id": "jvasp-10080",
"created_at": "2022-09-04T14:38:09.694829Z",
"updated_at": "2022-09-04T14:38:09.694845Z",
"structure_string": "Ca1 Zr1 Si2 O7\n1.0\n4.692422 0.006965 -0.589257\n-0.861946 5.340992 -1.279337\n0.004756 -0.000672 5.559301\nCa Zr Si O\n1 1 2 7\ndirect\n0.500000 0.292905 0.707095 Ca\n0.499999 0.684897 0.315103 Zr\n0.919068 0.221180 0.206381 Si\n0.080932 0.793619 0.778820 Si\n0.712747 0.412894 0.117753 O\n0.287252 0.882247 0.587106 O\n0.736231 0.036694 0.345316 O\n0.263769 0.654684 0.963306 O\n0.000001 0.060398 0.939602 O\n0.779194 0.623597 0.623710 O\n0.220805 0.376289 0.376404 O\n",
"nsites": 11,
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],
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"density": 3.567998021262615,
"density_atomic": 0.07892536703375251,
"volume": 139.37217416164614,
"volume_molar": 7.63017137116971,
"formula_full": "Ca1 Zr1 Si2 O7",
"formula_reduced": "CaZrSi2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.673216056363636,
"spacegroup": 5
},
{
"id": "jvasp-109779",
"created_at": "2022-09-04T14:38:27.867982Z",
"updated_at": "2022-09-04T14:38:27.868010Z",
"structure_string": "Cd1 Ag2 Sn1 S4\n1.0\n4.075417 0.000000 0.000000\n0.000000 6.823322 0.045204\n0.000000 0.032710 7.251589\nCd Ag Sn S\n1 2 1 4\ndirect\n-0.000000 0.110470 0.173996 Cd\n0.500000 0.135978 0.669687 Ag\n0.500000 0.647648 0.311895 Ag\n-0.000000 0.635238 0.843079 Sn\n0.500000 0.510375 0.665034 S\n-0.000000 0.495155 0.151433 S\n0.500000 0.010118 0.347591 S\n-0.000000 0.990215 0.837282 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ag-Cd-S-Sn",
"density": 4.736063124392823,
"density_atomic": 0.03967362321946135,
"volume": 201.64530866633098,
"volume_molar": 15.179205404778664,
"formula_full": "Cd1 Ag2 Sn1 S4",
"formula_reduced": "CdAg2SnS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.7681644962499999,
"spacegroup": 6
},
{
"id": "jvasp-103115",
"created_at": "2022-09-04T14:36:45.458534Z",
"updated_at": "2022-09-04T14:36:45.458569Z",
"structure_string": "Cd1 Ag2 Sn1 Se4\n1.0\n4.291149 0.000000 0.000000\n0.000000 7.098830 -0.028998\n0.000000 -0.034872 7.521500\nCd Ag Sn Se\n1 2 1 4\ndirect\n0.000000 0.107648 0.825184 Cd\n0.500000 0.131278 0.325699 Ag\n0.500000 0.646881 0.692032 Ag\n0.000000 0.631370 0.158730 Sn\n0.500000 0.505344 0.341571 Se\n0.000000 0.494033 0.841074 Se\n0.500000 0.009420 0.651542 Se\n0.000000 0.994427 0.164165 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.527703730458633,
"density_atomic": 0.034916715285409725,
"volume": 229.11662608031386,
"volume_molar": 17.247157158899217,
"formula_full": "Cd1 Ag2 Sn1 Se4",
"formula_reduced": "CdAg2SnSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.4834724295833332,
"spacegroup": 6
},
{
"id": "jvasp-24282",
"created_at": "2022-09-04T14:38:02.053430Z",
"updated_at": "2022-09-04T14:38:02.053452Z",
"structure_string": "Cd4 B8 Xe4 F40\n1.0\n0.000000 8.722806 -0.014290\n9.157830 0.000000 0.000000\n0.000000 -3.814853 -9.955305\nCd B Xe F\n4 8 4 40\ndirect\n0.654392 0.537310 0.362153 Cd\n0.154392 0.962689 0.362153 Cd\n0.845609 0.037310 0.637848 Cd\n0.345609 0.462689 0.637848 Cd\n0.475323 0.220887 0.423756 B\n0.524678 0.779113 0.576244 B\n0.709908 0.902663 0.288804 B\n0.975323 0.279113 0.423756 B\n0.790093 0.402663 0.711197 B\n0.290093 0.097337 0.711197 B\n0.209908 0.597337 0.288804 B\n0.024678 0.720887 0.576244 B\n0.652499 0.293097 0.048192 Xe\n0.347502 0.706903 0.951809 Xe\n0.152499 0.206903 0.048192 Xe\n0.847502 0.793097 0.951809 Xe\n0.273964 0.078447 0.574297 F\n0.409004 0.845752 0.463155 F\n0.356465 0.240900 0.750813 F\n0.112824 0.827935 0.532765 F\n0.365813 0.115354 0.343708 F\n0.369592 0.591463 0.278959 F\n0.051815 0.207449 0.344016 F\n0.865813 0.384646 0.343708 F\n0.391211 0.993733 0.793266 F\n0.643536 0.759100 0.249187 F\n0.229745 0.373427 0.957654 F\n0.551815 0.292550 0.344016 F\n0.590997 0.154248 0.536846 F\n0.270255 0.873427 0.042347 F\n0.608790 0.006267 0.206735 F\n0.887177 0.172064 0.467236 F\n0.226037 0.578447 0.425704 F\n0.909004 0.654248 0.463155 F\n0.072012 0.031520 0.143233 F\n0.948186 0.792550 0.655985 F\n0.130409 0.091463 0.721042 F\n0.108790 0.493733 0.206735 F\n0.572012 0.468480 0.143233 F\n0.869592 0.908537 0.278959 F\n0.427988 0.531520 0.856768 F\n0.612824 0.672064 0.532765 F\n0.143536 0.740900 0.249187 F\n0.448186 0.707449 0.655985 F\n0.726037 0.921553 0.425704 F\n0.927989 0.968480 0.856768 F\n0.770255 0.626573 0.042347 F\n0.891211 0.506267 0.793266 F\n0.387177 0.327935 0.467236 F\n0.773964 0.421553 0.574297 F\n0.729746 0.126573 0.957654 F\n0.134188 0.615354 0.656293 F\n0.856465 0.259100 0.750813 F\n0.630409 0.408537 0.721042 F\n0.634188 0.884646 0.656293 F\n0.090997 0.345752 0.536846 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"B",
"Xe",
"F"
],
"chemical_system": "B-Cd-F-Xe",
"density": 3.8004970215957776,
"density_atomic": 0.07037398034288814,
"volume": 795.7486520891276,
"volume_molar": 8.55733998653749,
"formula_full": "Cd4 B8 Xe4 F40",
"formula_reduced": "CdB2XeF10",
"formula_anonymous": "ABC2D10",
"energy_above_hull": 0.1742237565476188,
"spacegroup": 14
},
{
"id": "jvasp-25775",
"created_at": "2022-09-04T14:38:07.193244Z",
"updated_at": "2022-09-04T14:38:07.193263Z",
"structure_string": "Cd4 Bi2 As2 O12\n1.0\n5.697847 0.000000 0.000000\n0.000000 6.939827 -2.129603\n0.000000 0.169732 7.257244\nCd Bi As O\n4 2 2 12\ndirect\n0.367514 0.593284 0.815882 Cd\n0.367514 0.184117 0.406716 Cd\n0.867514 0.406716 0.184117 Cd\n0.867514 0.815883 0.593284 Cd\n0.374841 0.096866 0.903133 Bi\n0.874842 0.903134 0.096867 Bi\n0.355613 0.665950 0.334050 As\n0.855614 0.334050 0.665950 As\n0.321396 0.519369 0.480631 O\n0.717001 0.434724 0.883134 O\n0.717001 0.116866 0.565276 O\n0.651332 0.703137 0.296864 O\n0.821396 0.480631 0.519369 O\n0.217001 0.883134 0.434724 O\n0.619600 0.153191 0.157992 O\n0.119600 0.846809 0.842008 O\n0.151332 0.296864 0.703136 O\n0.619600 0.842008 0.846809 O\n0.119600 0.157992 0.153191 O\n0.217001 0.565276 0.116866 O\n",
"nsites": 20,
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"elements": [
"Cd",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Cd-O",
"density": 6.948591284548677,
"density_atomic": 0.06919792157453629,
"volume": 289.02602195149854,
"volume_molar": 8.70277693747387,
"formula_full": "Cd4 Bi2 As2 O12",
"formula_reduced": "Cd2BiAsO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.5276446549999996,
"spacegroup": 36
}
]
}