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{
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{
"id": "jvasp-34463",
"created_at": "2022-09-04T14:37:14.294065Z",
"updated_at": "2022-09-04T14:37:14.294094Z",
"structure_string": "Yb2 Ta2 O8\n1.0\n4.773918 0.043798 -1.822431\n-1.249690 4.841515 -2.034467\n-0.060385 -0.106658 6.442277\nYb Ta O\n2 2 8\ndirect\n0.621896 0.371900 0.243797 Yb\n0.378103 0.628099 0.756202 Yb\n0.145201 0.895199 0.290398 Ta\n0.854798 0.104800 0.709602 Ta\n-0.001029 0.793912 0.555796 O\n0.796993 0.611991 0.065555 O\n0.001028 0.206087 0.444203 O\n0.268562 0.953564 0.065549 O\n0.731437 0.046435 0.934450 O\n0.443177 0.738120 0.444203 O\n0.203006 0.388009 0.934444 O\n0.556822 0.261879 0.555797 O\n",
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{
"id": "jvasp-21357",
"created_at": "2022-09-04T14:37:14.310854Z",
"updated_at": "2022-09-04T14:37:14.310881Z",
"structure_string": "Zn2 Si4 Ni2 O12\n1.0\n5.168759 0.128755 1.203999\n1.446706 6.468679 0.532737\n0.186351 -0.104935 6.646416\nZn Si Ni O\n2 4 2 12\ndirect\n0.750000 0.239393 0.760609 Zn\n0.250001 0.760609 0.239393 Zn\n0.239977 0.217425 0.389330 Si\n0.260022 0.610671 0.782577 Si\n0.739977 0.389330 0.217425 Si\n0.760023 0.782577 0.610671 Si\n0.249999 0.096371 0.903632 Ni\n0.750000 0.903633 0.096369 Ni\n0.645897 0.960583 0.794533 O\n0.854104 0.205467 0.039419 O\n0.628140 0.623615 0.134386 O\n0.871860 0.865616 0.376386 O\n0.371860 0.376385 0.865615 O\n0.014549 0.610856 0.673118 O\n0.985450 0.389146 0.326883 O\n0.514551 0.673118 0.610857 O\n0.354103 0.039419 0.205468 O\n0.485451 0.326884 0.389144 O\n0.128140 0.134385 0.623615 O\n0.145897 0.794534 0.960582 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.0910528020489032,
"volume": 219.65276795389863,
"volume_molar": 6.613899434709973,
"formula_full": "Zn2 Si4 Ni2 O12",
"formula_reduced": "ZnSi2NiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-24612",
"created_at": "2022-09-04T14:37:14.973403Z",
"updated_at": "2022-09-04T14:37:14.973430Z",
"structure_string": "N2 Cl2 O12\n1.0\n5.437975 -0.044540 1.742357\n0.931225 5.357832 1.742357\n0.067808 0.056566 7.169556\nN Cl O\n2 2 12\ndirect\n0.834724 0.165276 0.750001 N\n0.165275 0.834724 0.250001 N\n0.679485 0.320514 0.250001 Cl\n0.320514 0.679486 0.750001 Cl\n0.301702 0.971837 0.202795 O\n0.028162 0.698297 0.297207 O\n0.250270 0.856599 0.875660 O\n0.143401 0.749729 0.624342 O\n0.749728 0.143401 0.124342 O\n0.856598 0.250271 0.375660 O\n0.572231 0.694744 0.621110 O\n0.305255 0.427769 0.878892 O\n0.427768 0.305256 0.378892 O\n0.694743 0.572231 0.121110 O\n0.971837 0.301703 0.702795 O\n0.698297 0.028163 0.797207 O\n",
"nsites": 16,
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"elements": [
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"Cl",
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"chemical_system": "Cl-N-O",
"density": 2.3212812268298473,
"density_atomic": 0.07688413093075203,
"volume": 208.10536330846836,
"volume_molar": 7.832748692215848,
"formula_full": "N2 Cl2 O12",
"formula_reduced": "NClO6",
"formula_anonymous": "ABC6",
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"spacegroup": 15
},
{
"id": "jvasp-54886",
"created_at": "2022-09-04T14:37:14.623342Z",
"updated_at": "2022-09-04T14:37:14.623366Z",
"structure_string": "Ca6 Ga4 N8\n1.0\n5.580658 -0.007782 0.081648\n0.072894 6.580313 1.621912\n-0.011724 -0.007525 6.777628\nCa Ga N\n6 4 8\ndirect\n0.544829 0.749420 0.018494 Ca\n0.044830 0.018494 0.749421 Ca\n0.250000 0.601992 0.398008 Ca\n0.455171 0.250580 0.981506 Ca\n0.750000 0.398008 0.601992 Ca\n0.955170 0.981506 0.250580 Ca\n0.096462 0.583309 0.822096 Ga\n0.596462 0.822097 0.583309 Ga\n0.903538 0.416691 0.177904 Ga\n0.403538 0.177904 0.416691 Ga\n0.018265 0.709359 0.056842 N\n0.434923 0.574416 0.739778 N\n0.518266 0.056843 0.709359 N\n0.934923 0.739778 0.574416 N\n0.565077 0.425585 0.260222 N\n0.981736 0.290642 0.943158 N\n0.065077 0.260223 0.425585 N\n0.481735 0.943158 0.290641 N\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.211304399429108,
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"volume": 248.96964230956098,
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"formula_full": "Ca6 Ga4 N8",
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{
"id": "jvasp-32999",
"created_at": "2022-09-04T14:37:14.677284Z",
"updated_at": "2022-09-04T14:37:14.677315Z",
"structure_string": "H4 N4 O4\n1.0\n5.555036 0.000000 -2.781049\n-0.289802 3.001506 3.629249\n-0.289802 -3.001506 3.629249\nH N O\n4 4 4\ndirect\n-0.028772 0.270262 0.141304 H\n0.471228 0.141304 0.270262 H\n0.049019 0.723617 0.852553 H\n0.549020 0.852553 0.723617 H\n0.260117 0.602310 0.391572 N\n0.760117 0.391572 0.602310 N\n0.260121 0.802279 0.191596 N\n0.760122 0.191596 0.802279 N\n0.101280 0.298499 0.369434 O\n0.601280 0.369434 0.298499 O\n0.918958 0.695399 0.624440 O\n0.418958 0.624440 0.695399 O\n",
"nsites": 12,
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"elements": [
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"N",
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],
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"density": 1.7730165080008973,
"density_atomic": 0.10328246482568798,
"volume": 116.18622793571645,
"volume_molar": 5.830748491686072,
"formula_full": "H4 N4 O4",
"formula_reduced": "HNO",
"formula_anonymous": "ABC",
"energy_above_hull": 2.974885583333333,
"spacegroup": 15
},
{
"id": "jvasp-21352",
"created_at": "2022-09-04T14:37:14.762322Z",
"updated_at": "2022-09-04T14:37:14.762336Z",
"structure_string": "Ca2 Si4 W2 O12\n1.0\n4.943198 -0.053343 0.961701\n1.042048 6.732058 0.965328\n-0.174646 0.386164 6.867220\nCa Si W O\n2 4 2 12\ndirect\n0.750000 0.278863 0.721137 Ca\n0.250001 0.721137 0.278864 Ca\n0.290896 0.206220 0.397814 Si\n0.209103 0.602186 0.793780 Si\n0.790896 0.397815 0.206220 Si\n0.709104 0.793780 0.602186 Si\n0.249998 0.066039 0.933962 W\n0.749999 0.933964 0.066038 W\n0.639566 0.942565 0.767435 O\n0.860434 0.232565 0.057435 O\n0.677494 0.622440 0.112577 O\n0.822506 0.887425 0.377560 O\n0.322505 0.377559 0.887423 O\n0.942872 0.601836 0.678360 O\n0.057127 0.398164 0.321640 O\n0.442873 0.678360 0.601837 O\n0.360433 0.057436 0.232565 O\n0.557128 0.321641 0.398163 O\n0.177494 0.112575 0.622440 O\n0.139567 0.767436 0.942565 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.463914675000354,
"density_atomic": 0.08749199858556825,
"volume": 228.59233213697541,
"volume_molar": 6.883076003927688,
"formula_full": "Ca2 Si4 W2 O12",
"formula_reduced": "CaSi2WO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-9724",
"created_at": "2022-09-04T14:37:15.181623Z",
"updated_at": "2022-09-04T14:37:15.181651Z",
"structure_string": "Na4 Er4 O8\n1.0\n5.689560 0.027759 -1.438549\n-2.746015 5.087908 -1.527879\n-0.003183 -0.006198 7.340821\nNa Er O\n4 4 8\ndirect\n0.430148 0.180148 0.860296 Na\n0.194395 0.944395 0.388790 Na\n0.569852 0.819852 0.139704 Na\n0.805605 0.055605 0.611210 Na\n0.317266 0.567266 0.634533 Er\n0.682734 0.432734 0.365466 Er\n0.056687 0.306687 0.113375 Er\n0.943313 0.693313 0.886624 Er\n0.059905 0.769776 0.626810 O\n0.566905 0.357034 0.626810 O\n0.940095 0.230224 0.373189 O\n0.433095 0.642966 0.373189 O\n0.830858 0.542308 0.123872 O\n0.706987 0.918436 0.876128 O\n0.169141 0.457693 0.876128 O\n0.293013 0.081565 0.123872 O\n",
"nsites": 16,
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"elements": [
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"Er",
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],
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"density": 6.931838590118555,
"density_atomic": 0.07513154427732403,
"volume": 212.95981806178673,
"volume_molar": 8.015462503700439,
"formula_full": "Na4 Er4 O8",
"formula_reduced": "NaErO2",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-10319",
"created_at": "2022-09-04T14:37:15.175797Z",
"updated_at": "2022-09-04T14:37:15.175828Z",
"structure_string": "Ge4 Sb2 O12\n1.0\n5.533998 0.054234 1.299882\n1.552784 6.712909 0.643619\n0.146314 -0.138038 6.917230\nGe Sb O\n4 2 12\ndirect\n0.731354 0.389219 0.222614 Ge\n0.768646 0.777386 0.610781 Ge\n0.268645 0.610781 0.777386 Ge\n0.231354 0.222614 0.389219 Ge\n0.750000 0.886602 0.113398 Sb\n0.250000 0.113397 0.886602 Sb\n0.638064 0.948883 0.819513 O\n0.861935 0.180487 0.051116 O\n0.668947 0.617524 0.091827 O\n0.831052 0.908173 0.382477 O\n0.331052 0.382477 0.908173 O\n0.528770 0.659767 0.596741 O\n0.971230 0.403259 0.340232 O\n0.138064 0.819512 0.948884 O\n0.028770 0.596741 0.659768 O\n0.471229 0.340232 0.403259 O\n0.168947 0.091827 0.617524 O\n0.361935 0.051116 0.180487 O\n",
"nsites": 18,
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],
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"density": 4.722041112517727,
"density_atomic": 0.0704973843876931,
"volume": 255.32862185369683,
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"formula_full": "Ge4 Sb2 O12",
"formula_reduced": "Ge2SbO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.1551954444444448,
"spacegroup": 15
},
{
"id": "jvasp-9792",
"created_at": "2022-09-04T14:37:15.507391Z",
"updated_at": "2022-09-04T14:37:15.507416Z",
"structure_string": "Ca2 Ti2 Si2 O10\n1.0\n5.324764 0.003569 -1.330239\n-1.900160 4.974185 -1.330239\n-0.000728 -0.001058 7.082264\nCa Ti Si O\n2 2 2 10\ndirect\n0.170308 0.829690 0.749999 Ca\n0.829690 0.170309 0.249999 Ca\n0.499999 0.499999 0.499999 Ti\n0.500000 0.500000 -0.000000 Ti\n0.181120 0.818879 0.249999 Si\n0.818879 0.181120 0.749999 Si\n0.184971 0.609541 0.382913 O\n0.390458 0.815028 0.117086 O\n0.815027 0.390458 0.617086 O\n0.609541 0.184971 0.882913 O\n0.879585 0.750559 0.087968 O\n0.249440 0.120414 0.412030 O\n0.429227 0.570772 0.749999 O\n0.570772 0.429227 0.249999 O\n0.750559 0.879585 0.587968 O\n0.120414 0.249440 0.912030 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08528036844607594,
"volume": 187.61645020468035,
"volume_molar": 7.0615792001507245,
"formula_full": "Ca2 Ti2 Si2 O10",
"formula_reduced": "CaTiSiO5",
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"spacegroup": 15
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{
"id": "jvasp-10961",
"created_at": "2022-09-04T14:37:15.619842Z",
"updated_at": "2022-09-04T14:37:15.619865Z",
"structure_string": "Li2 Au2 F8\n1.0\n4.871164 0.000000 -0.015510\n0.000000 6.387060 -0.000000\n2.175317 3.193531 4.997241\nLi Au F\n2 2 8\ndirect\n0.750020 0.661420 0.499989 Li\n0.250021 0.338591 0.499989 Li\n-0.000003 0.499980 0.000001 Au\n0.499996 0.000018 0.000001 Au\n0.826559 0.720536 0.751098 F\n0.326559 0.028367 0.751098 F\n0.823295 0.290256 0.717819 F\n0.323293 0.491925 0.717819 F\n0.176708 0.709766 0.282174 F\n0.676709 0.508060 0.282174 F\n0.173423 0.279435 0.248917 F\n0.673424 0.971650 0.248916 F\n",
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],
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"density_atomic": 0.07707538053644386,
"volume": 155.6917386132916,
"volume_molar": 7.813313042486411,
"formula_full": "Li2 Au2 F8",
"formula_reduced": "LiAuF4",
"formula_anonymous": "ABC4",
"energy_above_hull": null,
"spacegroup": 15
},
{
"id": "jvasp-21355",
"created_at": "2022-09-04T14:37:16.148310Z",
"updated_at": "2022-09-04T14:37:16.148331Z",
"structure_string": "Zn2 Cr2 Si4 O12\n1.0\n5.175558 0.165729 1.245156\n1.517016 6.669912 0.445026\n0.196918 -0.215300 6.848503\nZn Cr Si O\n2 2 4 12\ndirect\n0.750001 0.240430 0.759570 Zn\n0.250002 0.759570 0.240432 Zn\n0.249999 0.100834 0.899166 Cr\n0.750000 0.899168 0.100834 Cr\n0.233205 0.218062 0.387400 Si\n0.266795 0.612600 0.781938 Si\n0.733205 0.387400 0.218063 Si\n0.766796 0.781938 0.612600 Si\n0.646537 0.966228 0.787302 O\n0.853465 0.212698 0.033772 O\n0.622967 0.615338 0.145036 O\n0.877034 0.854966 0.384663 O\n0.377034 0.384661 0.854965 O\n0.020840 0.619033 0.675167 O\n0.979161 0.380967 0.324834 O\n0.520841 0.675167 0.619035 O\n0.353464 0.033772 0.212699 O\n0.479162 0.324834 0.380966 O\n0.122967 0.145034 0.615338 O\n0.146537 0.787302 0.966228 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.839723528055495,
"density_atomic": 0.0857778726443719,
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"formula_full": "Zn2 Cr2 Si4 O12",
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"spacegroup": 15
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{
"id": "jvasp-24604",
"created_at": "2022-09-04T14:37:16.275688Z",
"updated_at": "2022-09-04T14:37:16.275723Z",
"structure_string": "Na12 Ge4 S14\n1.0\n6.833827 -0.012987 -1.171823\n-1.182726 6.730716 -1.171823\n0.020151 0.023955 15.049671\nNa Ge S\n12 4 14\ndirect\n0.239719 0.028602 0.423933 Na\n0.760280 0.971398 0.576067 Na\n0.528602 0.739719 0.923933 Na\n0.450858 0.505305 0.361416 Na\n0.994695 0.049141 0.138584 Na\n0.549141 0.494695 0.638584 Na\n0.005304 0.950858 0.861416 Na\n0.921878 0.578121 0.250000 Na\n0.078121 0.421878 0.750000 Na\n-0.000000 0.500000 0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.471398 0.260281 0.076067 Na\n0.260366 0.925041 0.638172 Ge\n0.574959 0.239633 0.861829 Ge\n0.739634 0.074959 0.361829 Ge\n0.425041 0.760367 0.138172 Ge\n0.810901 0.791135 0.395875 S\n0.539926 0.960073 0.750000 S\n0.460074 0.039926 0.250000 S\n0.744324 0.496556 0.820516 S\n0.708864 0.689099 0.104125 S\n0.003443 0.755676 0.679484 S\n0.996557 0.244324 0.320516 S\n0.291135 0.310901 0.895875 S\n0.633439 0.261070 0.474439 S\n0.238929 0.866561 0.025561 S\n0.366561 0.738930 0.525561 S\n0.189098 0.208864 0.604125 S\n0.255676 0.503444 0.179484 S\n0.761070 0.133438 0.974439 S\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.4350920665239917,
"density_atomic": 0.04332843013791135,
"volume": 692.3860362471502,
"volume_molar": 13.898820568462668,
"formula_full": "Na12 Ge4 S14",
"formula_reduced": "Na6Ge2S7",
"formula_anonymous": "A2B6C7",
"energy_above_hull": 0.81121906,
"spacegroup": 15
}
]
}