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"results": [
{
"id": "jvasp-99530",
"created_at": "2022-09-04T14:36:17.177790Z",
"updated_at": "2022-09-04T14:36:17.177815Z",
"structure_string": "K2 Mn2 F6\n1.0\n5.131630 0.041589 -3.002360\n-1.668086 4.853128 -3.002360\n-0.029429 -0.041589 5.945328\nK Mn F\n2 2 6\ndirect\n0.750000 0.250000 0.500000 K\n0.249999 0.750000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.790326 0.290327 0.080652 F\n0.750000 0.750000 -0.000000 F\n0.209673 0.709674 0.919348 F\n0.290326 0.209674 0.500000 F\n0.709673 0.790327 0.500000 F\n0.250000 0.250000 -0.000000 F\n",
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{
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"created_at": "2022-09-04T14:37:16.179428Z",
"updated_at": "2022-09-04T14:37:16.179452Z",
"structure_string": "Sr3 Bi1 N1\n1.0\n6.186472 0.000000 0.000000\n0.000000 6.186472 0.000000\n-0.000000 0.000000 6.186472\nSr Bi N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 N\n",
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"formula_full": "Sr3 Bi1 N1",
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{
"id": "jvasp-102828",
"created_at": "2022-09-04T14:36:50.648807Z",
"updated_at": "2022-09-04T14:36:50.648834Z",
"structure_string": "Al1 Cr1 F5\n1.0\n4.992490 -0.002533 -1.466104\n-0.929709 3.265315 -3.943068\n-0.016825 0.002533 5.203281\nAl Cr F\n1 1 5\ndirect\n0.500000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Cr\n0.793822 0.500000 0.293822 F\n0.206177 0.499999 0.706176 F\n0.260027 0.260027 -0.000000 F\n0.739973 0.739972 -0.000000 F\n0.500000 -0.000000 0.500000 F\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.40726639742693,
"density_atomic": 0.08256225221849586,
"volume": 84.78450880282354,
"volume_molar": 7.294060661115177,
"formula_full": "Al1 Cr1 F5",
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"formula_anonymous": "ABC5",
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"spacegroup": 71
},
{
"id": "jvasp-23900",
"created_at": "2022-09-04T14:37:35.963848Z",
"updated_at": "2022-09-04T14:37:35.963878Z",
"structure_string": "Rb2 V2 Cl6\n1.0\n3.622367 -6.274123 -0.000000\n3.622367 6.274123 0.000000\n-0.000000 0.000000 5.206061\nRb V Cl\n2 2 6\ndirect\n0.666667 0.333334 0.750000 Rb\n0.333334 0.666667 0.250000 Rb\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.834123 0.165877 0.250000 Cl\n0.165877 0.331753 0.750000 Cl\n0.668248 0.834124 0.750000 Cl\n0.331753 0.165877 0.250000 Cl\n0.165877 0.834123 0.750000 Cl\n0.834124 0.668248 0.250000 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density_atomic": 0.04225861649863325,
"volume": 236.63813036386142,
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"formula_full": "Rb2 V2 Cl6",
"formula_reduced": "RbVCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-111898",
"created_at": "2022-09-04T14:38:48.320372Z",
"updated_at": "2022-09-04T14:38:48.320397Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.722610 0.011478 0.000058\n-0.015163 6.276704 0.000100\n-0.000366 0.000025 10.122512\nLi Cr P O\n4 4 4 16\ndirect\n0.251257 0.270136 0.297596 Li\n0.748748 0.729860 0.797601 Li\n0.751230 0.229841 0.796540 Li\n0.248772 0.770161 0.296534 Li\n0.794943 0.501987 0.078688 Cr\n0.205060 0.498016 0.578686 Cr\n0.294902 -0.001930 0.015451 Cr\n0.705100 0.001926 0.515450 Cr\n0.662896 0.521496 0.388939 P\n0.337100 0.478506 0.888941 P\n0.162924 0.978500 0.705191 P\n0.837077 0.021496 0.205191 P\n0.989242 0.515286 0.397495 O\n0.010756 0.484717 0.897495 O\n0.447811 0.488380 0.743820 O\n0.552188 0.511617 0.243816 O\n0.530669 0.728141 0.447912 O\n0.469333 0.271862 0.947921 O\n0.030712 0.771825 0.646257 O\n0.052173 0.988484 0.850301 O\n-0.020882 0.830759 0.131080 O\n0.020873 0.169239 0.631076 O\n0.489272 0.984702 0.696653 O\n0.510732 0.015292 0.196652 O\n0.520841 0.330718 0.463002 O\n0.947829 0.011515 0.350300 O\n0.969289 0.228167 0.146251 O\n0.479152 0.669285 0.962999 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
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"density_atomic": 0.09331542753122499,
"volume": 300.0575654077211,
"volume_molar": 6.4535317678150115,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
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{
"id": "jvasp-64393",
"created_at": "2022-09-04T14:36:02.450628Z",
"updated_at": "2022-09-04T14:36:02.450663Z",
"structure_string": "Ba1 Na1 In1\n1.0\n-0.000000 4.062557 4.062557\n4.062557 0.000000 4.062557\n4.062557 4.062557 0.000000\nBa Na In\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n",
"nsites": 3,
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"elements": [
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"Na",
"In"
],
"chemical_system": "Ba-In-Na",
"density": 3.4069532633658532,
"density_atomic": 0.022371384222552602,
"volume": 134.09988269638222,
"volume_molar": 26.918945649903403,
"formula_full": "Ba1 Na1 In1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-119966",
"created_at": "2022-09-04T14:38:49.411866Z",
"updated_at": "2022-09-04T14:38:49.411889Z",
"structure_string": "Ba1 Se2\n1.0\n4.873952 0.000000 -1.867244\n0.000000 5.209251 0.000000\n-0.801502 0.000000 5.974838\nBa Se\n1 2\ndirect\n0.466730 0.000000 0.133345 Ba\n-0.263452 0.000000 -0.277091 Se\n0.196722 0.000000 0.543746 Se\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ba-Se",
"density": 3.4069463340706103,
"density_atomic": 0.020847402743427855,
"volume": 143.90281786759985,
"volume_molar": 28.88676749864431,
"formula_full": "Ba1 Se2",
"formula_reduced": "BaSe2",
"formula_anonymous": "AB2",
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"spacegroup": 10
},
{
"id": "jvasp-52825",
"created_at": "2022-09-04T14:36:13.762685Z",
"updated_at": "2022-09-04T14:36:13.762716Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-4.631904 0.003311 0.003781\n-0.077088 -7.516054 -0.003675\n2.228007 3.732364 9.636576\nRb H Se O\n3 3 3 12\ndirect\n0.997883 0.492660 0.000268 Rb\n0.427913 0.919944 0.670295 Rb\n0.570698 0.251099 0.328702 Rb\n0.457083 0.873156 0.008111 H\n0.852890 0.554277 0.685036 H\n0.147236 0.870641 0.316379 H\n0.989522 0.001218 0.997150 Se\n0.295312 0.407016 0.665143 Se\n0.706943 0.742462 0.334527 Se\n0.929833 0.848872 0.260355 O\n0.070532 0.588447 0.740264 O\n0.918456 0.691763 0.461423 O\n0.085079 0.231694 0.537813 O\n0.475646 0.908672 0.393667 O\n0.290593 0.891350 0.064303 O\n0.945629 0.187608 0.131101 O\n0.065671 0.060863 0.871439 O\n0.468027 0.346506 0.795222 O\n0.706295 0.834714 0.935652 O\n0.524728 0.513551 0.606590 O\n0.536121 0.553897 0.203775 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 3.4068516905959405,
"density_atomic": 0.06259586468737265,
"volume": 335.48542072039294,
"volume_molar": 9.620668697647748,
"formula_full": "Rb3 H3 Se3 O12",
"formula_reduced": "RbHSeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 1
},
{
"id": "jvasp-109800",
"created_at": "2022-09-04T14:38:20.662093Z",
"updated_at": "2022-09-04T14:38:20.662120Z",
"structure_string": "K4 Zn2 Se4\n1.0\n6.268991 0.004577 -5.131227\n-1.189816 5.819162 -5.509215\n-0.047401 -0.004577 8.101079\nK Zn Se\n4 2 4\ndirect\n0.817030 0.643645 0.173386 K\n0.182970 0.356355 0.826613 K\n0.470258 0.143645 0.326614 K\n0.529741 0.856355 0.673386 K\n-0.000001 0.749999 0.750000 Zn\n-0.000000 0.250000 0.250000 Zn\n0.699419 0.393804 0.305615 Se\n0.300580 0.606195 0.694385 Se\n0.088187 0.893804 0.194385 Se\n0.911812 0.106196 0.805615 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.4063956487505775,
"density_atomic": 0.03401667070410709,
"volume": 293.9735074894506,
"volume_molar": 17.703498418123857,
"formula_full": "K4 Zn2 Se4",
"formula_reduced": "K2ZnSe2",
"formula_anonymous": "AB2C2",
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"spacegroup": 72
},
{
"id": "jvasp-50769",
"created_at": "2022-09-04T14:36:10.336321Z",
"updated_at": "2022-09-04T14:36:10.336348Z",
"structure_string": "Li6 Cu2 F12\n1.0\n0.000000 5.002211 -0.002509\n5.125399 0.000000 0.000000\n0.000000 -0.061610 -7.543024\nLi Cu F\n6 2 12\ndirect\n0.753342 0.054139 0.485333 Li\n0.749988 0.512062 0.250006 Li\n0.746727 0.970015 0.014646 Li\n0.253272 0.470014 0.985353 Li\n0.250012 0.012062 0.749993 Li\n0.246658 0.554139 0.514667 Li\n0.749968 0.512043 0.749996 Cu\n0.250032 0.012043 0.250003 Cu\n0.114271 0.100094 0.016312 F\n0.385777 0.924018 0.483697 F\n0.417014 0.699334 0.164265 F\n0.426237 0.690166 0.807512 F\n0.573763 0.190165 0.192488 F\n0.917000 0.824737 0.664253 F\n0.614223 0.424018 0.516303 F\n0.885729 0.600095 0.983688 F\n0.082999 0.324737 0.335746 F\n0.926313 0.833892 0.307532 F\n0.582986 0.199334 0.835734 F\n0.073687 0.333892 0.692468 F\n",
"nsites": 20,
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"formula_full": "Li6 Cu2 F12",
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"spacegroup": 14
},
{
"id": "jvasp-34571",
"created_at": "2022-09-04T14:37:10.914131Z",
"updated_at": "2022-09-04T14:37:10.914153Z",
"structure_string": "Mn2 Al2 F10\n1.0\n3.617598 0.000000 0.000000\n-1.808799 4.974814 0.000000\n0.000000 -0.000000 9.584191\nMn Al F\n2 2 10\ndirect\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.794276 0.588551 0.250000 Al\n0.205724 0.411449 0.750000 Al\n0.305541 0.611082 0.250000 F\n0.694459 0.388918 0.750000 F\n0.072415 0.144830 0.615107 F\n0.927585 0.855169 0.384893 F\n0.330866 0.661733 0.884332 F\n0.669134 0.338266 0.115668 F\n0.669134 0.338266 0.384332 F\n0.330866 0.661733 0.615668 F\n0.072415 0.144830 0.884893 F\n0.927585 0.855169 0.115107 F\n",
"nsites": 14,
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"volume": 172.48550826572364,
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"formula_full": "Mn2 Al2 F10",
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"spacegroup": 63
},
{
"id": "jvasp-14047",
"created_at": "2022-09-04T14:37:07.249871Z",
"updated_at": "2022-09-04T14:37:07.249886Z",
"structure_string": "Rb6 Mo4 Cl18\n1.0\n3.538466 -6.128803 0.000000\n3.538466 6.128803 -0.000000\n0.000000 0.000000 17.249936\nRb Mo Cl\n6 4 18\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333334 0.666668 0.928426 Rb\n0.666668 0.333334 0.428426 Rb\n0.333334 0.666668 0.571574 Rb\n0.666668 0.333334 0.071574 Rb\n0.333334 0.666668 0.330163 Mo\n0.666668 0.333334 0.830163 Mo\n0.333334 0.666668 0.169837 Mo\n0.666668 0.333334 0.669837 Mo\n0.656040 0.828020 0.409411 Cl\n0.502673 0.497328 0.250000 Cl\n0.497328 -0.005344 0.750000 Cl\n0.005345 0.502673 0.750000 Cl\n-0.005344 0.497328 0.250000 Cl\n0.502673 0.005345 0.250000 Cl\n0.497328 0.502673 0.750000 Cl\n0.343962 0.171981 0.909411 Cl\n0.656040 0.828020 0.090589 Cl\n0.171981 0.828020 0.090589 Cl\n0.171981 0.343962 0.090589 Cl\n0.171981 0.828020 0.409411 Cl\n0.828020 0.171981 0.909411 Cl\n0.343962 0.171981 0.590589 Cl\n0.828020 0.171981 0.590589 Cl\n0.828020 0.656040 0.590589 Cl\n0.828020 0.656040 0.909411 Cl\n0.171981 0.343962 0.409411 Cl\n",
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"elements": [
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],
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"density": 3.4062012496582117,
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"volume": 748.1835798690184,
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"formula_full": "Rb6 Mo4 Cl18",
"formula_reduced": "Rb3Mo2Cl9",
"formula_anonymous": "A2B3C9",
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"spacegroup": 194
}
]
}