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"results": [
{
"id": "jvasp-24426",
"created_at": "2022-09-04T14:38:31.850565Z",
"updated_at": "2022-09-04T14:38:31.850601Z",
"structure_string": "K2 Ho2 Be2 F12\n1.0\n0.000000 6.316964 -0.013548\n5.846745 0.000000 0.000000\n0.000000 -2.710090 -6.391269\nK Ho Be F\n2 2 2 12\ndirect\n0.569513 0.250000 0.207144 K\n0.430487 0.750001 0.792856 K\n0.885101 0.250000 0.821310 Ho\n0.114899 0.750001 0.178691 Ho\n0.264421 0.250000 0.534379 Be\n0.735579 0.750001 0.465622 Be\n0.273093 0.035694 0.401776 F\n0.726906 0.964307 0.598225 F\n0.957615 0.750001 0.422266 F\n0.820631 0.998129 0.040933 F\n0.179368 0.001872 0.959068 F\n0.273093 0.464307 0.401776 F\n0.820631 0.501872 0.040933 F\n0.042385 0.250000 0.577734 F\n0.726906 0.535694 0.598225 F\n0.484246 0.250000 0.744623 F\n0.179368 0.498128 0.959068 F\n0.515754 0.750001 0.255378 F\n",
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],
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"formula_full": "K2 Ho2 Be2 F12",
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{
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"updated_at": "2022-09-04T14:38:08.516355Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n0.000000 5.325648 0.076025\n4.658578 0.000000 0.000000\n0.000000 -0.482039 -9.529310\nLi Si Ni O\n4 4 2 12\ndirect\n0.670892 0.195773 0.325496 Li\n0.839155 0.708085 0.482123 Li\n0.160845 0.208085 0.517877 Li\n0.329109 0.695774 0.674505 Li\n0.134837 0.218817 0.175475 Si\n0.309889 0.715464 0.343271 Si\n0.690111 0.215464 0.656729 Si\n0.865163 0.718817 0.824526 Si\n0.618464 0.619835 0.110943 Ni\n0.381536 0.119835 0.889057 Ni\n0.850244 0.368548 0.793596 O\n0.728127 0.857794 0.674091 O\n0.394663 0.278845 0.680976 O\n0.802091 0.301388 0.509921 O\n0.197909 0.801388 0.490079 O\n0.329464 0.323290 0.058434 O\n0.271873 0.357794 0.325910 O\n0.149757 0.868549 0.206405 O\n0.843370 0.307862 0.161923 O\n0.156630 0.807862 0.838077 O\n0.605338 0.778846 0.319024 O\n0.670536 0.823290 0.941566 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.1593032779927674,
"density_atomic": 0.09312131892632125,
"volume": 236.25094933853626,
"volume_molar": 6.46698396181952,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 4
},
{
"id": "jvasp-28578",
"created_at": "2022-09-04T14:37:08.063347Z",
"updated_at": "2022-09-04T14:37:08.063367Z",
"structure_string": "Mo3 W1 Se4 S4\n1.0\n3.258855 0.000000 -0.000000\n-1.629428 2.822246 0.004591\n0.000000 -0.038025 25.685489\nMo W Se S\n3 1 4 4\ndirect\n0.333741 0.667483 0.005656 Mo\n0.332904 0.665811 0.495960 Mo\n0.666546 0.333094 0.255294 Mo\n0.666807 0.333617 0.746007 W\n0.333438 0.666879 0.812525 Se\n0.667129 0.334259 0.939551 Se\n0.667020 0.334042 0.071745 Se\n0.333512 0.667027 0.679507 Se\n0.333165 0.666330 0.315454 S\n0.666274 0.332550 0.435798 S\n0.666201 0.332404 0.556147 S\n0.333259 0.666523 0.195104 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 6.43697733070598,
"density_atomic": 0.05079634432755738,
"volume": 236.2374725751655,
"volume_molar": 11.855460938619053,
"formula_full": "Mo3 W1 Se4 S4",
"formula_reduced": "Mo3W(SeS)4",
"formula_anonymous": "AB3C4D4",
"energy_above_hull": 3.904568430555556,
"spacegroup": 156
},
{
"id": "jvasp-66184",
"created_at": "2022-09-04T14:36:17.145250Z",
"updated_at": "2022-09-04T14:36:17.145284Z",
"structure_string": "Ba4 Cr1 Tc1\n1.0\n-0.000000 4.906386 4.906386\n4.906386 -0.000000 4.906386\n4.906386 4.906386 -0.000000\nBa Cr Tc\n4 1 1\ndirect\n0.123266 0.625578 0.625578 Ba\n0.625578 0.625578 0.625578 Ba\n0.625578 0.123266 0.625578 Ba\n0.625578 0.625578 0.123266 Ba\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 6,
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"elements": [
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"Cr",
"Tc"
],
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"density": 4.915866032339187,
"density_atomic": 0.025400140408969277,
"volume": 236.21916664213734,
"volume_molar": 23.70908452881413,
"formula_full": "Ba4 Cr1 Tc1",
"formula_reduced": "Ba4CrTc",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.94632213,
"spacegroup": 216
},
{
"id": "jvasp-87053",
"created_at": "2022-09-04T14:36:18.975382Z",
"updated_at": "2022-09-04T14:36:18.975406Z",
"structure_string": "Sc6 Si6 Ni2\n1.0\n3.937590 0.000000 0.649417\n1.936007 4.906128 0.523508\n0.005558 -0.004539 12.228347\nSc Si Ni\n6 6 2\ndirect\n0.600330 0.720306 0.079034 Sc\n0.473902 0.673126 0.379072 Sc\n0.742278 0.741883 0.773563 Sc\n0.526099 0.326874 0.620928 Sc\n0.399670 0.279694 0.920967 Sc\n0.257723 0.258117 0.226437 Sc\n0.962832 0.838114 0.236224 Si\n0.866543 0.721027 0.545888 Si\n0.133458 0.278974 0.454113 Si\n0.119436 0.836813 0.924317 Si\n0.037169 0.161886 0.763777 Si\n0.880564 0.163187 0.075683 Si\n0.243707 0.915171 0.597419 Ni\n0.756294 0.084829 0.402582 Ni\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.9059585409294173,
"density_atomic": 0.059267520730868814,
"volume": 236.21706842729898,
"volume_molar": 10.160945971312474,
"formula_full": "Sc6 Si6 Ni2",
"formula_reduced": "Sc3Si3Ni",
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"spacegroup": 12
},
{
"id": "jvasp-120552",
"created_at": "2022-09-04T14:38:52.675740Z",
"updated_at": "2022-09-04T14:38:52.675770Z",
"structure_string": "Ag6 As2 O8\n1.0\n6.181730 -0.022281 -0.026897\n-0.026917 6.181711 -0.026897\n-0.022264 -0.022281 6.181748\nAg As O\n6 2 8\ndirect\n0.708572 0.006195 0.501785 Ag\n0.006195 0.501785 0.708571 Ag\n0.501784 0.708571 0.006194 Ag\n0.208572 0.001785 0.506195 Ag\n0.506195 0.208571 0.001784 Ag\n0.001785 0.506195 0.208571 Ag\n0.501309 0.501309 0.501309 As\n0.001309 0.001309 0.001309 As\n0.676838 0.342823 0.654485 O\n0.654485 0.676838 0.342822 O\n0.339096 0.339096 0.339095 O\n0.342823 0.654485 0.676837 O\n0.839096 0.839096 0.839095 O\n0.176838 0.154485 0.842823 O\n0.154485 0.842822 0.176837 O\n0.842823 0.176838 0.154484 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.502848532710878,
"density_atomic": 0.06773458009032635,
"volume": 236.21612444726847,
"volume_molar": 8.890792195019548,
"formula_full": "Ag6 As2 O8",
"formula_reduced": "Ag3AsO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 161
},
{
"id": "jvasp-64031",
"created_at": "2022-09-04T14:36:08.411726Z",
"updated_at": "2022-09-04T14:36:08.411757Z",
"structure_string": "Ba4 Si1 Cl1\n1.0\n0.000000 4.906355 4.906355\n4.906355 0.000000 4.906355\n4.906355 4.906355 0.000000\nBa Si Cl\n4 1 1\ndirect\n0.122786 0.625739 0.625739 Ba\n0.625739 0.625739 0.625739 Ba\n0.625739 0.122786 0.625739 Ba\n0.625739 0.625739 0.122786 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
"Ba",
"Si",
"Cl"
],
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"density": 4.308180658397794,
"density_atomic": 0.0254006218718849,
"volume": 236.21468916244132,
"volume_molar": 23.708635128597805,
"formula_full": "Ba4 Si1 Cl1",
"formula_reduced": "Ba4SiCl",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.4348177579166666,
"spacegroup": 216
},
{
"id": "jvasp-9095",
"created_at": "2022-09-04T14:37:06.683545Z",
"updated_at": "2022-09-04T14:37:06.683564Z",
"structure_string": "Co9 S8\n1.0\n6.008958 0.000000 3.469273\n2.002987 5.665299 3.469273\n-0.000000 -0.000000 6.938546\nCo S\n9 8\ndirect\n0.126433 0.126433 0.620703 Co\n0.126433 0.620703 0.126432 Co\n0.873568 0.379298 0.873567 Co\n0.500000 0.500000 0.500000 Co\n0.620703 0.126433 0.126432 Co\n0.873568 0.873567 0.379296 Co\n0.873568 0.873567 0.873566 Co\n0.126433 0.126433 0.126433 Co\n0.379298 0.873567 0.873567 Co\n0.750001 0.750000 0.749999 S\n0.738100 0.261901 0.261900 S\n0.261901 0.738100 0.738099 S\n0.261901 0.738100 0.261900 S\n0.738100 0.261901 0.738099 S\n0.261901 0.261901 0.738099 S\n0.738100 0.738100 0.261900 S\n0.250000 0.250000 0.250000 S\n",
"nsites": 17,
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"elements": [
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],
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"density": 5.532080836632535,
"density_atomic": 0.0719711505150255,
"volume": 236.20575575557723,
"volume_molar": 8.367437114601566,
"formula_full": "Co9 S8",
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"formula_anonymous": "A8B9",
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"spacegroup": 225
},
{
"id": "jvasp-64107",
"created_at": "2022-09-04T14:35:59.251980Z",
"updated_at": "2022-09-04T14:35:59.251998Z",
"structure_string": "Ba4 Ta1 Ga1\n1.0\n-0.000000 4.906277 4.906277\n4.906277 -0.000000 4.906277\n4.906277 4.906277 0.000000\nBa Ta Ga\n4 1 1\ndirect\n0.124872 0.625043 0.625043 Ba\n0.625043 0.625043 0.625043 Ba\n0.625043 0.124872 0.625043 Ba\n0.625043 0.625043 0.124872 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 6,
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"elements": [
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],
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"volume": 236.20342349606938,
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"formula_full": "Ba4 Ta1 Ga1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-88425",
"created_at": "2022-09-04T14:36:02.984206Z",
"updated_at": "2022-09-04T14:36:02.984233Z",
"structure_string": "K2 Cd1 N12\n1.0\n3.794396 0.000000 0.000000\n-1.897198 7.205228 -0.334223\n0.000000 0.011031 8.638809\nK Cd N\n2 1 12\ndirect\n0.345231 0.690460 0.829933 K\n0.654770 0.309540 0.170068 K\n-0.000000 -0.000000 0.500000 Cd\n0.398309 0.796617 0.484878 N\n0.601691 0.203383 0.515123 N\n0.324135 0.648269 0.415577 N\n0.675866 0.351731 0.584423 N\n0.251313 0.502628 0.351534 N\n0.748687 0.497373 0.648467 N\n0.996637 0.993273 0.773944 N\n0.003364 0.006728 0.226056 N\n0.069554 0.139107 0.845824 N\n0.930446 0.860893 0.154176 N\n0.140360 0.280719 0.918852 N\n0.859641 0.719281 0.081148 N\n",
"nsites": 15,
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"elements": [
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],
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"density": 2.521714804188277,
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"volume": 236.19460683316456,
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"spacegroup": 12
},
{
"id": "jvasp-116746",
"created_at": "2022-09-04T14:38:43.419193Z",
"updated_at": "2022-09-04T14:38:43.419228Z",
"structure_string": "Li12 Cu4 N8\n1.0\n4.945038 -0.000000 -3.297527\n0.000000 7.242666 0.000000\n0.001913 0.000000 6.593505\nLi Cu N\n12 4 8\ndirect\n0.258294 0.997327 0.911698 Li\n0.340489 0.720900 0.170318 Li\n0.340488 0.779101 0.670319 Li\n0.659511 0.279101 0.829682 Li\n0.258304 0.997363 0.346696 Li\n0.741697 0.497363 0.153304 Li\n0.659512 0.220899 0.329682 Li\n0.258303 0.502637 0.846696 Li\n0.258294 0.502674 0.411698 Li\n0.741706 0.002673 0.088302 Li\n0.741706 0.497327 0.588302 Li\n0.741696 0.002637 0.653304 Li\n0.851515 0.801755 0.425631 Cu\n0.148485 0.301755 0.074369 Cu\n0.148485 0.198245 0.574369 Cu\n0.851515 0.698246 0.925631 Cu\n0.009708 0.750012 0.254732 N\n0.453402 0.042742 0.726713 N\n0.546598 0.542742 0.773288 N\n0.546598 0.957259 0.273287 N\n0.453402 0.457259 0.226713 N\n0.990292 0.249988 0.745268 N\n0.009707 0.749988 0.754733 N\n0.990292 0.250012 0.245268 N\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-Li-N",
"density": 3.1603773798976857,
"density_atomic": 0.101611484234405,
"volume": 236.19377456031447,
"volume_molar": 5.926633987658003,
"formula_full": "Li12 Cu4 N8",
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"spacegroup": 64
},
{
"id": "jvasp-28781",
"created_at": "2022-09-04T14:37:29.806716Z",
"updated_at": "2022-09-04T14:37:29.806733Z",
"structure_string": "Mo3 W1 Se4 S4\n1.0\n3.257372 0.000001 -0.000000\n-1.628685 2.821003 -0.000271\n0.000003 0.005166 25.703137\nMo W Se S\n3 1 4 4\ndirect\n0.334490 0.668985 0.996490 Mo\n0.331695 0.663393 0.504913 Mo\n0.665197 0.330397 0.255421 Mo\n0.668611 0.337226 0.746095 W\n0.331815 0.663634 0.321483 Se\n0.667875 0.335754 0.930429 Se\n0.667773 0.335549 0.062572 Se\n0.331910 0.663823 0.189336 Se\n0.335264 0.670535 0.806551 S\n0.665037 0.330074 0.444747 S\n0.665018 0.330039 0.565049 S\n0.335293 0.670591 0.685664 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.438336093380146,
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"volume": 236.1876164236197,
"volume_molar": 11.852958932266048,
"formula_full": "Mo3 W1 Se4 S4",
"formula_reduced": "Mo3W(SeS)4",
"formula_anonymous": "AB3C4D4",
"energy_above_hull": 3.903303430555556,
"spacegroup": 156
}
]
}