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{
"id": "jvasp-9513",
"created_at": "2022-09-04T14:36:43.632109Z",
"updated_at": "2022-09-04T14:36:43.632118Z",
"structure_string": "V2 Zn2 Si2 O10\n1.0\n5.190193 0.016341 -0.115733\n-1.135383 5.347220 0.005815\n-1.923446 -2.439134 6.413692\nV Zn Si O\n2 2 2 10\ndirect\n0.500132 0.998408 0.500839 V\n0.500129 -0.001591 0.000839 V\n0.218947 0.328990 0.723798 Zn\n0.781325 0.667844 0.277933 Zn\n0.815413 0.648500 0.761268 Si\n0.184849 0.348313 0.240422 Si\n0.573896 0.648278 0.870467 O\n0.744305 0.775315 0.575965 O\n0.426355 0.348564 0.131205 O\n0.255952 0.221487 0.425720 O\n0.166539 0.655764 0.335969 O\n0.868322 0.186631 0.060541 O\n0.833724 0.341048 0.665744 O\n0.131935 0.810197 0.941150 O\n0.604560 0.958384 0.269036 O\n0.395684 0.038455 0.732656 O\n",
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{
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"structure_string": "H2 I6\n1.0\n4.356344 0.175869 0.132607\n0.643892 9.027146 -0.047023\n0.134162 -1.000168 7.113870\nH I\n2 6\ndirect\n-0.154309 0.695600 0.552287 H\n0.154308 0.304401 0.447713 H\n0.383902 0.391218 0.744235 I\n0.327777 0.898367 0.242900 I\n-0.004519 0.755352 0.758347 I\n0.616096 0.608782 0.255766 I\n0.672221 0.101633 0.757100 I\n0.004518 0.244648 0.241654 I\n",
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"formula_full": "H2 I6",
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"spacegroup": 2
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{
"id": "jvasp-12126",
"created_at": "2022-09-04T14:36:44.763732Z",
"updated_at": "2022-09-04T14:36:44.763757Z",
"structure_string": "Nb4 S12\n1.0\n4.981438 0.001006 -0.613289\n0.001798 6.819227 0.004199\n0.023192 0.006106 9.243043\nNb S\n4 12\ndirect\n0.281997 0.148389 0.646577 Nb\n0.284961 0.598135 0.655892 Nb\n0.718004 0.851612 0.353423 Nb\n0.715039 0.401867 0.344108 Nb\n0.466409 0.633188 0.162367 S\n0.240473 0.866208 0.456199 S\n0.235540 0.385471 0.436842 S\n0.764461 0.614531 0.563158 S\n0.130883 0.367610 0.845000 S\n0.759527 0.133794 0.543801 S\n0.477680 0.122798 0.186159 S\n0.522320 0.877204 0.813841 S\n0.533592 0.366814 0.837633 S\n0.869118 0.632391 0.154999 S\n0.880884 0.123457 0.184243 S\n0.119117 0.876545 0.815756 S\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Nb-S",
"density": 3.999125264802522,
"density_atomic": 0.05094261135447184,
"volume": 314.0789130079703,
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"formula_full": "Nb4 S12",
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{
"id": "jvasp-101950",
"created_at": "2022-09-04T14:36:45.429767Z",
"updated_at": "2022-09-04T14:36:45.429787Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.681206 -0.157900 -0.354383\n-0.679706 4.499800 -0.854856\n0.192222 -0.371789 7.350947\nCd H C O\n1 4 4 4\ndirect\n0.197647 0.264877 0.269879 Cd\n0.034572 0.030379 0.824683 H\n0.604614 0.049966 0.720683 H\n0.790784 0.479835 0.819058 H\n0.360830 0.499399 0.715046 H\n0.907966 0.797360 0.535477 C\n0.791040 0.892794 0.730965 C\n0.604338 0.636985 0.808778 C\n0.487372 0.732349 0.004260 C\n0.137380 0.989446 0.484979 O\n0.782983 0.525185 0.432911 O\n0.612316 0.004508 0.106870 O\n0.257989 0.540195 0.054710 O\n",
"nsites": 13,
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"elements": [
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"C",
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],
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"density": 3.1603892083098772,
"density_atomic": 0.10828807373823725,
"volume": 120.05015465899466,
"volume_molar": 5.561222535509506,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.929955673076924,
"spacegroup": 2
},
{
"id": "jvasp-52303",
"created_at": "2022-09-04T14:36:45.717848Z",
"updated_at": "2022-09-04T14:36:45.717871Z",
"structure_string": "Li2 Cu3 F8\n1.0\n5.066849 -0.131146 -0.089370\n2.388252 5.598382 0.187905\n2.170287 2.089211 5.458207\nLi Cu F\n2 3 8\ndirect\n0.655885 0.105635 0.052839 Li\n0.344116 0.894364 0.947160 Li\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.261557 0.162426 0.070019 F\n0.787425 0.414418 0.846249 F\n0.779902 0.357232 0.417873 F\n0.784354 0.933951 0.347850 F\n0.215647 0.066048 0.652150 F\n0.220099 0.642767 0.582127 F\n0.212576 0.585581 0.153751 F\n0.738444 0.837573 0.929981 F\n",
"nsites": 13,
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"elements": [
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"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.815987226945332,
"density_atomic": 0.08379784124930487,
"volume": 155.13526131686405,
"volume_molar": 7.186510619150294,
"formula_full": "Li2 Cu3 F8",
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"formula_anonymous": "A2B3C8",
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},
{
"id": "jvasp-4080",
"created_at": "2022-09-04T14:36:46.004371Z",
"updated_at": "2022-09-04T14:36:46.004398Z",
"structure_string": "Pd1 Se2 Br6\n1.0\n4.655152 -0.134872 -0.123127\n-0.413425 7.000646 0.003691\n-1.029467 -2.515726 8.539883\nPd Se Br\n1 2 6\ndirect\n0.000000 0.500000 0.500000 Pd\n0.661365 0.260889 0.288119 Se\n0.338635 0.739111 0.711880 Se\n0.325002 0.638954 0.347786 Br\n0.674998 0.361046 0.652213 Br\n0.737853 0.306874 0.043785 Br\n0.077726 0.020439 0.714976 Br\n0.922273 -0.020439 0.285023 Br\n0.262146 0.693126 0.956214 Br\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Pd-Se",
"density": 4.460932244618788,
"density_atomic": 0.032507523510792086,
"volume": 276.85898610554307,
"volume_molar": 18.52537538887183,
"formula_full": "Pd1 Se2 Br6",
"formula_reduced": "Pd(SeBr3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.4957452292592594,
"spacegroup": 2
},
{
"id": "jvasp-47845",
"created_at": "2022-09-04T14:36:46.123818Z",
"updated_at": "2022-09-04T14:36:46.123830Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n4.980391 -0.003708 0.013668\n1.582554 5.386463 0.006629\n1.493537 1.081960 5.830725\nLi Fe Si O\n6 2 2 10\ndirect\n0.494156 0.249755 0.003142 Li\n0.317352 0.448640 0.397303 Li\n0.307429 0.948401 0.396231 Li\n0.692571 0.051598 0.603771 Li\n0.682647 0.551359 0.602699 Li\n0.505843 0.750244 -0.003142 Li\n0.905742 0.350126 0.204247 Fe\n0.094257 0.649873 0.795754 Fe\n0.101854 0.150497 0.780477 Si\n0.898146 0.849502 0.219525 Si\n0.353041 0.336630 0.718501 O\n0.645675 0.127302 0.284994 O\n0.646958 0.663369 0.281500 O\n0.159062 0.048401 0.096494 O\n0.002764 0.752919 0.485075 O\n0.163955 0.577132 0.104657 O\n0.836044 0.422867 0.895344 O\n-0.002764 0.247080 0.514926 O\n0.840938 0.951598 0.903507 O\n0.354325 0.872697 0.715008 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.9248196334095287,
"density_atomic": 0.1279337068000997,
"volume": 156.33096624997046,
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"formula_full": "Li6 Fe2 Si2 O10",
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"formula_anonymous": "ABC3D5",
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"spacegroup": 2
},
{
"id": "jvasp-54762",
"created_at": "2022-09-04T14:36:46.461210Z",
"updated_at": "2022-09-04T14:36:46.461231Z",
"structure_string": "Te1 H6 O6\n1.0\n4.971981 -0.327414 0.936109\n-0.338707 4.975711 0.343912\n-1.417997 -2.036956 4.674368\nTe H O\n1 6 6\ndirect\n0.990178 0.990187 0.994252 Te\n0.403441 0.166511 -0.171882 H\n0.817344 0.756721 0.518531 H\n0.764008 0.428216 0.073462 H\n0.576918 0.813806 0.160359 H\n0.162955 0.223603 0.469981 H\n0.216357 0.552168 0.914978 H\n0.207826 0.175231 0.780655 O\n0.807751 0.697892 0.682656 O\n0.716527 0.225168 -0.040520 O\n0.772536 0.805135 0.207858 O\n0.172596 0.282447 0.305870 O\n0.263840 0.755202 0.028991 O\n",
"nsites": 13,
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"elements": [
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"H",
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],
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"density": 3.026096413828796,
"density_atomic": 0.10316249501976046,
"volume": 126.01478858678136,
"volume_molar": 5.837529190086453,
"formula_full": "Te1 H6 O6",
"formula_reduced": "Te(HO)6",
"formula_anonymous": "AB6C6",
"energy_above_hull": 2.837749135897436,
"spacegroup": 2
},
{
"id": "jvasp-30574",
"created_at": "2022-09-04T14:36:46.713622Z",
"updated_at": "2022-09-04T14:36:46.713644Z",
"structure_string": "Mg1 Cr2 F12\n1.0\n4.358642 0.045101 2.878813\n3.102081 8.222809 5.790963\n0.080802 0.075543 5.260293\nMg Cr F\n1 2 12\ndirect\n0.499999 0.750000 0.500000 Mg\n0.007745 0.012420 0.976084 Cr\n-0.007746 0.487579 0.023916 Cr\n0.376043 0.049362 0.762248 F\n0.352401 0.555630 0.771710 F\n0.088692 0.384602 0.374873 F\n0.114738 0.884480 0.352684 F\n0.224753 0.317614 0.911622 F\n0.235902 0.821064 0.884848 F\n0.911307 0.115398 0.625126 F\n0.885261 0.615520 0.647315 F\n0.623956 0.450637 0.237752 F\n0.647598 0.944370 0.228289 F\n0.775246 0.182385 0.088378 F\n0.764097 0.678936 0.115151 F\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.2036146223015827,
"density_atomic": 0.0812256838350276,
"volume": 184.67065208666708,
"volume_molar": 7.414084407379312,
"formula_full": "Mg1 Cr2 F12",
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{
"id": "jvasp-30145",
"created_at": "2022-09-04T14:36:46.689576Z",
"updated_at": "2022-09-04T14:36:46.689607Z",
"structure_string": "Co2 P2 H12 O12 F2\n1.0\n4.662550 0.043509 -0.778757\n-0.247927 5.579127 -0.590455\n0.108080 -0.073585 10.239612\nCo P H O F\n2 2 12 12 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.063387 0.827613 0.692414 P\n0.936612 0.172387 0.307586 P\n0.127669 0.253316 0.612911 H\n0.351388 0.459065 0.595414 H\n0.648612 0.540935 0.404586 H\n0.530997 0.220596 0.896835 H\n0.469002 0.779403 0.103165 H\n0.872330 0.746684 0.387089 H\n0.255380 0.814060 0.211617 H\n0.259523 0.439632 0.076329 H\n0.740476 0.560367 0.923671 H\n0.491153 0.232773 0.104353 H\n0.508846 0.767227 0.895646 H\n0.744619 0.185940 0.788383 H\n0.331263 0.285840 0.607147 O\n0.668737 0.714159 0.392853 O\n0.732292 0.242157 0.883736 O\n0.267707 0.757843 0.116264 O\n0.308081 0.271781 0.047169 O\n0.691918 0.728219 0.952831 O\n0.724332 0.235889 0.402236 O\n0.854659 0.021841 0.652262 O\n0.275668 0.764111 0.597764 O\n0.798067 0.123114 0.161295 O\n0.201932 0.876886 0.838705 O\n0.145341 0.978159 0.347738 O\n0.871210 0.587390 0.684130 F\n0.128790 0.412610 0.315870 F\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.11247620688208138,
"volume": 266.7230770988892,
"volume_molar": 5.354146380766144,
"formula_full": "Co2 P2 H12 O12 F2",
"formula_reduced": "CoPH6O6F",
"formula_anonymous": "ABCD6E6",
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"spacegroup": 2
},
{
"id": "jvasp-32739",
"created_at": "2022-09-04T14:36:47.077679Z",
"updated_at": "2022-09-04T14:36:47.077710Z",
"structure_string": "Al2 P2 N2 Cl10\n1.0\n6.603655 -0.026753 1.600435\n2.147412 7.207062 3.709463\n-0.095316 0.038686 8.657904\nAl P N Cl\n2 2 2 10\ndirect\n0.906023 0.570499 0.624408 Al\n0.093975 0.429502 0.375592 Al\n0.284371 0.204009 0.741093 P\n0.715627 0.795992 0.258907 P\n0.127755 0.362875 0.609849 N\n0.872243 0.637125 0.390151 N\n0.585714 0.170735 0.645687 Cl\n0.741820 0.756171 0.043400 Cl\n0.987228 0.237576 0.341358 Cl\n0.753810 0.048787 0.177331 Cl\n0.012770 0.762425 0.658642 Cl\n0.246188 0.951214 0.822668 Cl\n0.258179 0.243829 0.956599 Cl\n0.414285 0.829266 0.354313 Cl\n0.355427 0.494633 0.198919 Cl\n0.644571 0.505368 0.801080 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"P",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-P",
"density": 2.004865716559449,
"density_atomic": 0.0387552986638692,
"volume": 412.84677325726517,
"volume_molar": 15.538883630419091,
"formula_full": "Al2 P2 N2 Cl10",
"formula_reduced": "AlPNCl5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.3729939859374998,
"spacegroup": 2
},
{
"id": "jvasp-10168",
"created_at": "2022-09-04T14:36:47.306008Z",
"updated_at": "2022-09-04T14:36:47.306019Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n3.232510 -0.017127 0.000047\n1.566703 7.507599 0.005992\n0.879171 1.413583 7.739836\nZn Ag O\n2 4 8\ndirect\n0.485349 0.199346 0.173313 Zn\n0.479272 0.833713 0.804785 Zn\n0.772204 0.557318 0.167457 Ag\n0.726435 0.202496 0.521332 Ag\n0.238159 0.830568 0.456781 Ag\n0.192386 0.475746 0.810663 Ag\n0.531307 0.630923 0.635092 O\n0.641337 0.782842 0.257767 O\n0.323304 0.250216 0.720361 O\n0.433273 0.402138 0.343024 O\n0.011329 0.697415 0.937913 O\n0.022122 0.082147 0.313208 O\n0.953265 0.335648 0.040205 O\n0.942495 0.950919 0.664905 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ag-O-Zn",
"density": 6.096624709070204,
"density_atomic": 0.07446279518959345,
"volume": 188.01335572152374,
"volume_molar": 8.08744923510691,
"formula_full": "Zn2 Ag4 O8",
"formula_reduced": "Zn(AgO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.171431274285714,
"spacegroup": 2
}
]
}