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{
"id": "jvasp-22400",
"created_at": "2022-09-04T14:37:11.887216Z",
"updated_at": "2022-09-04T14:37:11.887228Z",
"structure_string": "Ba6 Mn2 N6\n1.0\n4.070851 -7.050921 0.000000\n4.070851 7.050920 0.000000\n0.000000 0.000000 5.553331\nBa Mn N\n6 2 6\ndirect\n0.911630 0.637916 0.750000 Ba\n0.273714 0.911630 0.250000 Ba\n0.637916 0.726286 0.250000 Ba\n0.362083 0.273714 0.750000 Ba\n0.726286 0.088370 0.750000 Ba\n0.088370 0.362083 0.250000 Ba\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.317151 0.869784 0.750000 N\n0.447367 0.317151 0.250000 N\n0.869784 0.552633 0.250000 N\n0.130215 0.447367 0.750000 N\n0.552633 0.682849 0.750000 N\n0.682849 0.130215 0.250000 N\n",
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{
"id": "jvasp-23740",
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"structure_string": "Ba4 Ge4 Pt4\n1.0\n6.830964 0.000000 -0.000000\n-0.000000 6.830964 -0.000000\n0.000000 0.000000 6.830964\nBa Ge Pt\n4 4 4\ndirect\n0.134211 0.134211 0.134211 Ba\n0.634211 0.365789 0.865788 Ba\n0.365789 0.865788 0.634211 Ba\n0.865788 0.634211 0.365789 Ba\n0.339918 0.660081 0.160081 Ge\n0.160081 0.339918 0.660081 Ge\n0.660081 0.160081 0.339918 Ge\n0.839918 0.839918 0.839918 Ge\n0.411090 0.411090 0.411090 Pt\n0.088910 0.588909 0.911090 Pt\n0.911090 0.088910 0.588909 Pt\n0.588909 0.911090 0.088910 Pt\n",
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"volume": 318.74691466097084,
"volume_molar": 15.99615655753395,
"formula_full": "Ba4 Ge4 Pt4",
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"formula_anonymous": "ABC",
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{
"id": "jvasp-55519",
"created_at": "2022-09-04T14:37:00.386708Z",
"updated_at": "2022-09-04T14:37:00.386735Z",
"structure_string": "Pb8 O12\n1.0\n0.000000 7.645732 -0.014315\n5.739976 0.000000 0.000000\n0.000000 -3.069208 -7.256972\nPb O\n8 12\ndirect\n0.091354 0.754229 0.116987 Pb\n0.908646 0.254229 0.383013 Pb\n0.908646 0.245772 0.883013 Pb\n0.091354 0.745772 0.616987 Pb\n0.612584 0.741365 0.140539 Pb\n0.387416 0.241364 0.359461 Pb\n0.387416 0.258636 0.859461 Pb\n0.612583 0.758637 0.640539 Pb\n0.073009 0.937204 0.361608 O\n0.926990 0.437203 0.138393 O\n0.809024 0.593883 0.450537 O\n0.190975 0.093883 0.049464 O\n0.190975 0.406117 0.549464 O\n0.627559 0.128178 0.229757 O\n0.372441 0.871823 0.770244 O\n0.627558 0.371822 0.729757 O\n0.073009 0.562797 0.861608 O\n0.372441 0.628178 0.270244 O\n0.809024 0.906118 0.950536 O\n0.926990 0.062797 0.638392 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Pb",
"density": 9.636001712673739,
"density_atomic": 0.06274825323430762,
"volume": 318.73397216840766,
"volume_molar": 9.597304226960366,
"formula_full": "Pb8 O12",
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"formula_anonymous": "A2B3",
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"spacegroup": 14
},
{
"id": "jvasp-102364",
"created_at": "2022-09-04T14:37:02.456241Z",
"updated_at": "2022-09-04T14:37:02.456261Z",
"structure_string": "K2 Na1 Ta1 Br6\n1.0\n6.640127 -0.000000 3.833679\n2.213376 6.260371 3.833679\n-0.000000 -0.000000 7.667358\nK Na Ta Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.758503 0.241497 0.241497 Br\n0.241497 0.241497 0.758503 Br\n0.241498 0.758503 0.758503 Br\n0.241498 0.758503 0.241497 Br\n0.758503 0.241497 0.758503 Br\n0.758504 0.758503 0.241497 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Ta",
"Br"
],
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"density": 3.967619589886924,
"density_atomic": 0.031374571391327356,
"volume": 318.7294537118116,
"volume_molar": 19.19433634610434,
"formula_full": "K2 Na1 Ta1 Br6",
"formula_reduced": "K2NaTaBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.3057528829999999,
"spacegroup": 225
},
{
"id": "jvasp-57514",
"created_at": "2022-09-04T14:37:19.553808Z",
"updated_at": "2022-09-04T14:37:19.553831Z",
"structure_string": "Na2 B2 C8 O16\n1.0\n6.542668 -0.088353 -0.000000\n-1.631254 6.336666 0.000000\n0.000000 0.000000 7.714563\nNa B C O\n2 2 8 16\ndirect\n0.066234 0.933767 0.750000 Na\n0.933767 0.066234 0.250000 Na\n0.433172 0.566829 0.250000 B\n0.566829 0.433172 0.750000 B\n0.262117 0.545180 0.750000 C\n0.454821 0.737884 0.750000 C\n0.774898 0.225103 0.849143 C\n0.737884 0.454821 0.250000 C\n0.774898 0.225103 0.650856 C\n0.225103 0.774898 0.150857 C\n0.225103 0.774898 0.349143 C\n0.545180 0.262117 0.250000 C\n0.870655 0.129345 0.940014 O\n0.628553 0.669329 0.750000 O\n0.555947 0.079072 0.250000 O\n0.653039 0.346962 0.597661 O\n0.371449 0.330672 0.250000 O\n0.079072 0.555947 0.750000 O\n0.920929 0.444054 0.250000 O\n0.330672 0.371448 0.750000 O\n0.669329 0.628553 0.250000 O\n0.870655 0.129345 0.559985 O\n0.129346 0.870656 0.440015 O\n0.653039 0.346962 0.902338 O\n0.444054 0.920929 0.750000 O\n0.129346 0.870656 0.059985 O\n0.346962 0.653039 0.097662 O\n0.346962 0.653039 0.402338 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density_atomic": 0.08785033150021022,
"volume": 318.7238969033713,
"volume_molar": 6.855000609742251,
"formula_full": "Na2 B2 C8 O16",
"formula_reduced": "NaB(CO2)4",
"formula_anonymous": "ABC4D8",
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"spacegroup": 63
},
{
"id": "jvasp-108856",
"created_at": "2022-09-04T14:38:20.058512Z",
"updated_at": "2022-09-04T14:38:20.058532Z",
"structure_string": "Rb2 Ce1 Au1 Cl6\n1.0\n6.639957 -0.000000 3.833581\n2.213319 6.260212 3.833581\n-0.000000 -0.000000 7.667162\nRb Ce Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Au\n0.749338 0.250663 0.250662 Cl\n0.250663 0.250663 0.749337 Cl\n0.250663 0.749337 0.749337 Cl\n0.250663 0.749337 0.250663 Cl\n0.749338 0.250663 0.749337 Cl\n0.749338 0.749337 0.250662 Cl\n",
"nsites": 10,
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"elements": [
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"Ce",
"Au",
"Cl"
],
"chemical_system": "Au-Ce-Cl-Rb",
"density": 3.755229355519619,
"density_atomic": 0.031376973635463996,
"volume": 318.70505155084317,
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"formula_full": "Rb2 Ce1 Au1 Cl6",
"formula_reduced": "Rb2CeAuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-107610",
"created_at": "2022-09-04T14:37:02.451536Z",
"updated_at": "2022-09-04T14:37:02.451558Z",
"structure_string": "K2 La1 Ag1 Cl6\n1.0\n6.639809 -0.000000 3.833496\n2.213270 6.260072 3.833496\n-0.000000 -0.000000 7.666991\nK La Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500001 Ag\n0.746886 0.253114 0.253115 Cl\n0.253114 0.253114 0.746886 Cl\n0.253115 0.746885 0.746886 Cl\n0.253115 0.746885 0.253115 Cl\n0.746886 0.253114 0.746886 Cl\n0.746886 0.746885 0.253115 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density": 2.801688137161045,
"density_atomic": 0.03137907459546524,
"volume": 318.68371291756176,
"volume_molar": 19.191581771089872,
"formula_full": "K2 La1 Ag1 Cl6",
"formula_reduced": "K2LaAgCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-44392",
"created_at": "2022-09-04T14:38:12.384043Z",
"updated_at": "2022-09-04T14:38:12.384077Z",
"structure_string": "Na4 Mn2 C2 S2 O14\n1.0\n0.000000 5.233973 -0.005974\n6.771147 0.000000 0.000000\n0.000000 -0.029287 -8.991181\nNa Mn C S O\n4 2 2 2 14\ndirect\n0.774094 0.495650 0.209150 Na\n0.774094 0.004351 0.209150 Na\n0.225905 0.504351 0.790850 Na\n0.225905 0.995650 0.790850 Na\n0.230720 0.250000 0.363144 Mn\n0.769279 0.750000 0.636856 Mn\n0.285722 0.250000 0.077694 C\n0.714277 0.750000 0.922305 C\n0.278262 0.750000 0.419908 S\n0.721737 0.250000 0.580091 S\n0.527330 0.750000 0.823324 O\n0.813517 0.072148 0.659010 O\n0.813517 0.427853 0.659010 O\n0.179955 0.750000 0.575700 O\n0.434574 0.250000 0.573733 O\n0.565425 0.750000 0.426266 O\n0.056533 0.250000 0.134701 O\n0.186482 0.572148 0.340990 O\n0.186482 0.927853 0.340990 O\n0.472668 0.250000 0.176675 O\n0.943465 0.750000 0.865299 O\n0.670967 0.750000 0.060621 O\n0.820044 0.250000 0.424300 O\n0.329031 0.250000 0.939379 O\n",
"nsites": 24,
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],
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"density_atomic": 0.07531806713559662,
"volume": 318.6486445117122,
"volume_molar": 7.995612459303051,
"formula_full": "Na4 Mn2 C2 S2 O14",
"formula_reduced": "Na2MnCSO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 11
},
{
"id": "jvasp-116532",
"created_at": "2022-09-04T14:38:50.793771Z",
"updated_at": "2022-09-04T14:38:50.793799Z",
"structure_string": "Pr4 Zn12\n1.0\n4.606100 0.000000 0.000000\n0.000000 6.644152 0.000000\n0.000000 0.000000 10.411293\nPr Zn\n4 12\ndirect\n0.250000 0.260043 0.648622 Pr\n0.250000 0.760042 0.851377 Pr\n0.750000 0.739957 0.351377 Pr\n0.750000 0.239957 0.148623 Pr\n0.250000 0.549171 0.125286 Zn\n0.250000 0.049171 0.374713 Zn\n0.750000 0.450829 0.874713 Zn\n0.750000 0.950829 0.625286 Zn\n0.250000 0.930395 0.138576 Zn\n0.250000 0.430395 0.361424 Zn\n0.750000 0.069604 0.861424 Zn\n0.750000 0.569604 0.638576 Zn\n0.250000 0.242032 0.950237 Zn\n0.250000 0.742032 0.549763 Zn\n0.750000 0.757968 0.049763 Zn\n0.750000 0.257968 0.450237 Zn\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.028050750463403,
"density_atomic": 0.050216031965080406,
"volume": 318.62334345983766,
"volume_molar": 11.99246639835605,
"formula_full": "Pr4 Zn12",
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{
"id": "jvasp-108696",
"created_at": "2022-09-04T14:38:11.509696Z",
"updated_at": "2022-09-04T14:38:11.509720Z",
"structure_string": "Yb2 Tl2 Br6\n1.0\n7.274570 0.034543 0.000000\n-6.069962 4.009505 0.000000\n-0.000000 -0.000000 10.845157\nYb Tl Br\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.256504 0.743494 0.250000 Tl\n0.743494 0.256504 0.750000 Tl\n0.635954 0.364044 0.048689 Br\n0.364044 0.635954 0.951311 Br\n0.364044 0.635954 0.548689 Br\n0.635954 0.364044 0.451311 Br\n0.937570 0.062428 0.250000 Br\n0.062428 0.937570 0.750000 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.4330173742538985,
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"volume": 318.5992561217867,
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"formula_full": "Yb2 Tl2 Br6",
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},
{
"id": "jvasp-91248",
"created_at": "2022-09-04T14:35:42.639753Z",
"updated_at": "2022-09-04T14:35:42.639786Z",
"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.140072 -0.000000 -0.000000\n-0.000000 6.140072 0.000000\n-0.000000 0.000000 8.450348\nLi Nb Zn O\n4 4 4 16\ndirect\n0.212550 0.000000 0.250000 Li\n0.000000 0.212550 0.000000 Li\n0.000000 0.787450 0.500000 Li\n0.787450 0.000000 0.750000 Li\n0.212412 0.500000 0.250000 Nb\n0.787588 0.500000 0.750000 Nb\n0.500000 0.787588 0.500000 Nb\n0.500000 0.212412 0.000000 Nb\n0.741445 0.258554 0.375000 Zn\n0.741445 0.741445 0.125000 Zn\n0.258554 0.741445 0.875000 Zn\n0.258554 0.258554 0.625000 Zn\n0.734828 0.481573 0.985192 O\n0.265171 0.518426 0.485192 O\n0.518426 0.734828 0.735192 O\n0.265171 0.481573 0.014808 O\n0.015222 0.260508 0.251167 O\n0.739491 0.984777 0.498833 O\n0.984777 0.739491 0.751167 O\n0.260508 0.984777 0.501167 O\n0.739491 0.015222 0.001167 O\n0.481573 0.265171 0.235192 O\n0.260508 0.015222 0.998833 O\n0.518426 0.265171 0.764808 O\n0.481573 0.734828 0.264808 O\n0.015222 0.739491 0.248833 O\n0.734828 0.518426 0.514808 O\n0.984777 0.260508 0.748833 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Li-Nb-O-Zn",
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"density_atomic": 0.0878894019702128,
"volume": 318.5822109642943,
"volume_molar": 6.851953278782127,
"formula_full": "Li4 Nb4 Zn4 O16",
"formula_reduced": "LiNbZnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-50215",
"created_at": "2022-09-04T14:36:56.900578Z",
"updated_at": "2022-09-04T14:36:56.900606Z",
"structure_string": "Ba6 Hf1 O8\n1.0\n0.000000 5.420750 5.420750\n5.420750 0.000000 5.420750\n5.420750 5.420750 -0.000000\nBa Hf O\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Hf\n0.801277 0.198723 0.198723 O\n0.250000 0.250000 0.250000 O\n0.198723 0.801277 0.198723 O\n0.198723 0.198723 0.801277 O\n0.801277 0.801277 0.198723 O\n0.801277 0.198723 0.801277 O\n0.750000 0.750000 0.750000 O\n0.198723 0.801277 0.801277 O\n",
"nsites": 15,
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],
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"density": 5.892386812188399,
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"volume": 318.57238809334376,
"volume_molar": 12.789918422316427,
"formula_full": "Ba6 Hf1 O8",
"formula_reduced": "Ba6HfO8",
"formula_anonymous": "AB6C8",
"energy_above_hull": 1.7319011213333335,
"spacegroup": 225
}
]
}