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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4443",
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"results": [
{
"id": "jvasp-42437",
"created_at": "2022-09-04T14:37:29.529228Z",
"updated_at": "2022-09-04T14:37:29.529265Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.706343 -0.028169 -0.047890\n-0.742167 6.665209 0.047890\n-1.443402 1.297068 5.266675\nTi Mn V O\n1 1 4 12\ndirect\n0.913830 0.913831 0.250000 Ti\n0.084817 0.084817 0.750001 Mn\n0.197511 0.604811 0.762741 V\n0.389040 0.801124 0.261216 V\n0.604811 0.197510 0.737260 V\n0.801123 0.389041 0.238785 V\n0.817173 0.027701 0.859604 O\n0.616018 0.331365 0.421947 O\n0.634168 0.920402 0.248037 O\n0.668861 0.386302 0.925137 O\n0.331365 0.616018 0.078054 O\n0.182037 0.969899 0.122821 O\n0.386302 0.668861 0.574864 O\n0.920402 0.634168 0.251964 O\n0.097485 0.357455 0.774121 O\n0.027702 0.817173 0.640397 O\n0.357455 0.097485 0.725880 O\n0.969899 0.182037 0.377180 O\n",
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"density_atomic": 0.07676669604243369,
"volume": 234.47667970561466,
"volume_molar": 7.844730945136926,
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"formula_anonymous": "ABC4D12",
"energy_above_hull": 3.665903020817368,
"spacegroup": 5
},
{
"id": "jvasp-50751",
"created_at": "2022-09-04T14:37:29.583740Z",
"updated_at": "2022-09-04T14:37:29.583761Z",
"structure_string": "Li1 Cu2 P1 O4\n1.0\n-4.670818 0.086231 0.000000\n2.290514 2.141243 4.272122\n-0.089789 4.368717 0.000000\nLi Cu P O\n1 2 1 4\ndirect\n0.251770 0.503538 0.248231 Li\n0.736336 0.472670 0.763665 Cu\n0.546770 0.093539 0.453231 Cu\n-0.010502 -0.021003 0.010502 P\n0.924126 0.201997 0.119598 O\n0.277871 0.201997 0.678405 O\n0.679690 0.773631 0.930840 O\n0.093944 0.773631 0.295529 O\n",
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"elements": [
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],
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"density": 4.363823398867513,
"density_atomic": 0.0918045701464619,
"volume": 87.14163126342262,
"volume_molar": 6.559739619054346,
"formula_full": "Li1 Cu2 P1 O4",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.60945755,
"spacegroup": 5
},
{
"id": "jvasp-30643",
"created_at": "2022-09-04T14:37:29.884731Z",
"updated_at": "2022-09-04T14:37:29.884757Z",
"structure_string": "Bi2 F8\n1.0\n4.571872 -0.237739 -2.785699\n-0.798431 5.009795 -1.728092\n-0.737004 0.440105 6.194711\nBi F\n2 8\ndirect\n-0.002042 0.498751 -0.001254 Bi\n0.497027 -0.002163 -0.001267 Bi\n0.008207 0.261982 0.238017 F\n0.522313 0.270247 0.759418 F\n0.125072 0.595461 0.756680 F\n-0.018707 0.131271 0.743422 F\n0.336385 0.867498 0.240863 F\n0.474632 0.398376 0.240460 F\n0.885298 0.736966 0.253987 F\n0.656466 0.734256 0.757148 F\n",
"nsites": 10,
"nelements": 2,
"elements": [
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],
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"density": 7.032592782945967,
"density_atomic": 0.0743072381323053,
"volume": 134.57639190134924,
"volume_molar": 8.10437975002849,
"formula_full": "Bi2 F8",
"formula_reduced": "BiF4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.0696860565,
"spacegroup": 5
},
{
"id": "jvasp-42786",
"created_at": "2022-09-04T14:37:30.158784Z",
"updated_at": "2022-09-04T14:37:30.158807Z",
"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n4.753656 4.279410 -0.058260\n-4.753656 4.279410 0.058260\n-1.638799 0.000000 5.012880\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.705976 0.705976 0.750000 Na\n0.257323 0.257323 0.250000 Li\n0.087663 0.087664 0.750000 Fe\n0.915484 0.915484 0.250000 Fe\n0.203632 0.610263 0.742833 Si\n0.390589 0.798864 0.240488 Si\n0.610263 0.203632 0.757167 Si\n0.798864 0.390589 0.259512 Si\n0.906848 0.630608 0.190797 O\n0.653805 0.369450 0.481530 O\n0.366619 0.105170 0.671518 O\n0.634454 0.348688 0.980990 O\n0.369450 0.653805 0.018470 O\n0.197292 0.975061 0.137918 O\n0.348687 0.634454 0.519010 O\n0.105169 0.366619 0.828482 O\n0.808968 0.033245 0.863688 O\n0.033245 0.808968 0.636312 O\n0.630608 0.906848 0.309203 O\n0.975061 0.197292 0.362082 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.6454848481968023,
"density_atomic": 0.09845654775573018,
"volume": 203.1352962894842,
"volume_molar": 6.116546737897898,
"formula_full": "Na1 Li1 Fe2 Si4 O12",
"formula_reduced": "NaLiFe2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
"energy_above_hull": 2.93563182,
"spacegroup": 5
},
{
"id": "jvasp-42759",
"created_at": "2022-09-04T14:37:30.347230Z",
"updated_at": "2022-09-04T14:37:30.347249Z",
"structure_string": "V8 O8 F8\n1.0\n4.657675 -0.005562 -0.000165\n-0.005562 4.657501 -0.000121\n-0.000529 -0.000418 12.258574\nV O F\n8 8 8\ndirect\n0.971379 0.965097 0.999900 V\n0.034902 0.028625 0.250099 V\n0.986826 0.949169 0.500222 V\n0.050829 0.013173 0.749780 V\n0.535846 0.464154 0.125000 V\n0.478901 0.521101 0.625000 V\n0.476110 0.525099 0.875027 V\n0.474903 0.523890 0.374975 V\n0.818867 0.181138 0.125000 O\n0.686336 0.688942 0.500225 O\n0.689771 0.681192 0.999892 O\n0.311062 0.313660 0.749775 O\n0.318813 0.310226 0.250108 O\n0.191184 0.808813 0.624999 O\n0.188433 0.808835 0.376161 O\n0.191160 0.811563 0.873841 O\n0.211048 0.788949 0.125000 F\n0.297247 0.287651 0.999874 F\n0.279758 0.299613 0.500272 F\n0.712347 0.702756 0.250127 F\n0.700385 0.720244 0.749728 F\n0.798649 0.203450 0.374987 F\n0.798706 0.201299 0.625000 F\n0.796553 0.201354 0.875012 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.293084549312817,
"density_atomic": 0.09025053205042993,
"volume": 265.9264101245337,
"volume_molar": 6.672692806547628,
"formula_full": "V8 O8 F8",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.058892660833333,
"spacegroup": 5
},
{
"id": "jvasp-42683",
"created_at": "2022-09-04T14:37:30.451150Z",
"updated_at": "2022-09-04T14:37:30.451172Z",
"structure_string": "Fe6 O8 F4\n1.0\n4.403454 0.001825 -0.002588\n0.001825 4.403454 -0.002588\n-0.002872 -0.002872 8.692314\nFe O F\n6 8 4\ndirect\n0.983449 0.960813 0.008793 Fe\n0.039186 0.016549 0.324540 Fe\n0.016385 0.983614 0.666666 Fe\n0.508100 0.491898 0.166667 Fe\n0.488234 0.530743 0.826365 Fe\n0.469256 0.511764 0.506967 Fe\n0.810220 0.189778 0.166667 O\n0.693656 0.703056 0.666922 O\n0.688851 0.683493 0.998774 O\n0.296943 0.306343 0.666411 O\n0.191543 0.805526 0.835206 O\n0.194472 0.808455 0.498126 O\n0.204239 0.795759 0.166667 O\n0.316506 0.311147 0.334559 O\n0.792054 0.195848 0.837448 F\n0.295640 0.292898 0.998891 F\n0.707100 0.704359 0.334441 F\n0.804151 0.207945 0.495884 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 5.310839258964791,
"density_atomic": 0.10679487558892692,
"volume": 168.54741297967615,
"volume_molar": 5.638979142763671,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.401730118333333,
"spacegroup": 5
},
{
"id": "jvasp-11055",
"created_at": "2022-09-04T14:37:30.714001Z",
"updated_at": "2022-09-04T14:37:30.714020Z",
"structure_string": "Ca1 Mn2 Si4 O12\n1.0\n5.299833 -0.050897 0.987635\n1.181505 6.327213 0.589526\n0.026418 0.029683 6.463400\nCa Mn Si O\n1 2 4 12\ndirect\n0.250001 0.699137 0.300861 Ca\n0.750001 0.911265 0.088733 Mn\n0.249999 0.099621 0.900379 Mn\n0.251528 0.205591 0.386073 Si\n0.248472 0.613927 0.794407 Si\n0.759678 0.381145 0.205857 Si\n0.740324 0.794141 0.618856 Si\n0.655199 0.952843 0.811383 O\n0.844802 0.188617 0.047155 O\n0.684635 0.624011 0.109981 O\n0.815364 0.890018 0.375989 O\n0.291940 0.381414 0.909368 O\n0.505041 0.660374 0.621395 O\n-0.005040 0.378605 0.339625 O\n0.333337 0.037907 0.198517 O\n0.018516 0.640168 0.650589 O\n0.481485 0.349412 0.359831 O\n0.208061 0.090632 0.618585 O\n0.166667 0.801482 0.962094 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.4778884991384587,
"density_atomic": 0.08759675981423676,
"volume": 216.90300006863959,
"volume_molar": 6.8748441983138795,
"formula_full": "Ca1 Mn2 Si4 O12",
"formula_reduced": "CaMn2(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 3.1450190159346643,
"spacegroup": 5
},
{
"id": "jvasp-31934",
"created_at": "2022-09-04T14:37:31.588239Z",
"updated_at": "2022-09-04T14:37:31.588264Z",
"structure_string": "H4 N2 O3\n1.0\n3.057389 0.066976 -0.066976\n0.141898 5.513144 0.281672\n-0.141898 0.281672 5.513144\nH N O\n4 2 3\ndirect\n0.194506 0.380357 0.531706 H\n0.805494 0.531706 0.380356 H\n0.974050 0.206986 0.988299 H\n0.025950 0.988300 0.206985 H\n-0.000000 0.018031 0.018031 N\n0.500000 0.733057 0.733056 N\n-0.000000 0.386119 0.386119 O\n0.526596 0.649514 0.945220 O\n0.473404 0.945221 0.649513 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"N",
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],
"chemical_system": "H-N-O",
"density": 1.4357425196934002,
"density_atomic": 0.09721754804556951,
"volume": 92.57587936471472,
"volume_molar": 6.194499739056572,
"formula_full": "H4 N2 O3",
"formula_reduced": "H4N2O3",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.648601888888889,
"spacegroup": 5
},
{
"id": "jvasp-35132",
"created_at": "2022-09-04T14:37:33.666315Z",
"updated_at": "2022-09-04T14:37:33.666324Z",
"structure_string": "Ca2 Al4 Si2 O12\n1.0\n0.019980 0.000000 5.318751\n-4.654223 4.342904 1.324817\n-4.654223 -4.342904 1.324817\nCa Al Si O\n2 4 2 12\ndirect\n0.250001 0.311804 0.688196 Ca\n0.750001 0.688398 0.311601 Ca\n0.213809 0.813940 0.615168 Al\n0.286192 0.384832 0.186059 Al\n0.250001 0.911238 0.088761 Al\n0.750001 0.089790 0.910209 Al\n0.782079 0.194644 0.387056 Si\n0.717922 0.612943 0.805355 Si\n0.632302 0.804817 0.968989 O\n0.014439 0.327781 0.381189 O\n0.692888 0.096346 0.626494 O\n0.867699 0.031010 0.195182 O\n0.527004 0.372847 0.341464 O\n0.324502 0.899513 0.356727 O\n0.387202 0.178902 0.012938 O\n0.972997 0.658535 0.627152 O\n0.807113 0.373506 0.903653 O\n0.112799 0.987061 0.821098 O\n0.175499 0.643272 0.100486 O\n0.485562 0.618810 0.672218 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.09291777163124261,
"volume": 215.24407708971805,
"volume_molar": 6.481150649952866,
"formula_full": "Ca2 Al4 Si2 O12",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.133037562,
"spacegroup": 5
},
{
"id": "jvasp-11052",
"created_at": "2022-09-04T14:37:34.696828Z",
"updated_at": "2022-09-04T14:37:34.696859Z",
"structure_string": "Ca1 Mn2 F10\n1.0\n5.053650 0.056367 -1.984187\n-2.035547 4.990701 -0.654987\n-0.269807 -0.056165 7.455273\nCa Mn F\n1 2 10\ndirect\n0.288789 0.538789 0.749999 Ca\n-0.000338 0.008406 0.007797 Mn\n0.500608 0.991865 0.492202 Mn\n0.331021 0.081022 0.250000 F\n0.669566 0.919567 0.749999 F\n0.549110 0.724334 0.374308 F\n0.850024 0.174803 0.125691 F\n0.786703 0.692707 0.022292 F\n0.170413 0.764411 0.477707 F\n0.186182 0.316504 0.965277 F\n0.851226 0.220905 0.534721 F\n0.150369 0.836251 0.876102 F\n0.460148 0.274266 0.623896 F\n",
"nsites": 13,
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"elements": [
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],
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"density": 3.037908933146891,
"density_atomic": 0.06996311459040346,
"volume": 185.81219655682904,
"volume_molar": 8.607593866077014,
"formula_full": "Ca1 Mn2 F10",
"formula_reduced": "CaMn2F10",
"formula_anonymous": "AB2C10",
"energy_above_hull": 0.4081298252122015,
"spacegroup": 5
},
{
"id": "jvasp-41334",
"created_at": "2022-09-04T14:37:34.790532Z",
"updated_at": "2022-09-04T14:37:34.790553Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n4.967746 0.006616 0.003047\n0.818400 6.401027 0.047124\n0.822961 0.630702 6.369763\nLi Cr Fe O\n6 3 3 12\ndirect\n0.498300 0.163906 0.834461 Li\n0.499393 0.496765 0.500436 Li\n0.000581 -0.000462 0.003198 Li\n0.993052 0.338237 0.663922 Li\n0.506936 0.836139 0.161767 Li\n0.001712 0.665536 0.336089 Li\n0.750007 0.413742 0.086280 Cr\n0.250007 0.583910 0.916069 Cr\n0.250017 0.921055 0.578940 Cr\n0.750128 0.081299 0.418720 Fe\n0.249826 0.246485 0.253501 Fe\n0.750039 0.753824 0.746175 Fe\n0.120967 0.637990 0.633956 O\n0.877041 0.032998 0.695446 O\n0.623128 0.471016 0.802558 O\n0.879912 0.357899 0.366618 O\n0.876890 0.697471 0.028983 O\n0.619869 0.133492 0.142268 O\n0.384045 0.198828 0.529957 O\n0.379106 0.866030 0.861976 O\n0.623060 0.804642 0.467021 O\n0.121743 0.300866 0.971436 O\n0.378201 0.528464 0.199111 O\n0.116047 0.969877 0.301106 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.5721405424726385,
"density_atomic": 0.11860422206372548,
"volume": 202.35367327062704,
"volume_molar": 5.077509598911523,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5546596125,
"spacegroup": 5
},
{
"id": "jvasp-4501",
"created_at": "2022-09-04T14:37:34.973693Z",
"updated_at": "2022-09-04T14:37:34.973702Z",
"structure_string": "V1 Ag1 P2 Se6\n1.0\n6.120535 -0.000000 1.864431\n3.060268 5.556577 0.932216\n0.027737 0.000000 6.995119\nV Ag P Se\n1 1 2 6\ndirect\n0.327073 0.345853 0.000000 V\n0.665856 0.668288 0.000000 Ag\n0.049907 0.005818 0.833292 P\n0.944276 0.005818 0.166708 P\n0.952908 0.652810 0.259567 Se\n0.394284 0.652810 0.740433 Se\n0.115457 0.323955 0.746616 Se\n0.560588 0.323955 0.253384 Se\n0.233901 0.043746 0.252476 Se\n0.722353 0.043746 0.747524 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.853613367950448,
"density_atomic": 0.042085555111468685,
"volume": 237.61121775663383,
"volume_molar": 14.309281994854604,
"formula_full": "V1 Ag1 P2 Se6",
"formula_reduced": "VAg(PSe3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 5
}
]
}