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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=4024",
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"results": [
{
"id": "jvasp-46848",
"created_at": "2022-09-04T14:38:04.905038Z",
"updated_at": "2022-09-04T14:38:04.905061Z",
"structure_string": "Li2 Fe2 C3 O9\n1.0\n4.922533 0.000000 0.000000\n0.000000 4.871080 3.445980\n0.000000 -4.871080 3.445980\nLi Fe C O\n2 2 3 9\ndirect\n0.000000 0.910176 0.910176 Li\n0.500000 0.643756 0.643756 Li\n0.500000 0.258062 0.814019 Fe\n0.500000 0.814019 0.258062 Fe\n0.000000 0.444718 0.855410 C\n0.000000 0.855410 0.444718 C\n0.500000 0.242871 0.242871 C\n0.000000 0.242218 0.886416 O\n0.000000 0.886416 0.242218 O\n0.228375 0.546493 0.839112 O\n0.228375 0.839112 0.546493 O\n0.500000 0.212122 0.444925 O\n0.500000 0.050587 0.050587 O\n0.500000 0.444925 0.212122 O\n0.771625 0.546493 0.839112 O\n0.771625 0.839112 0.546493 O\n",
"nsites": 16,
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"elements": [
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"density": 3.0707464128378152,
"density_atomic": 0.09681961156387117,
"volume": 165.25577557646903,
"volume_molar": 6.219959637027916,
"formula_full": "Li2 Fe2 C3 O9",
"formula_reduced": "Li2Fe2(CO3)3",
"formula_anonymous": "A2B2C3D9",
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"spacegroup": 38
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{
"id": "jvasp-9449",
"created_at": "2022-09-04T14:38:34.388280Z",
"updated_at": "2022-09-04T14:38:34.388306Z",
"structure_string": "Mg4 P2 N6\n1.0\n4.756938 0.000000 0.000000\n-0.000000 4.899256 -2.795555\n0.000000 0.004747 5.640727\nMg P N\n4 2 6\ndirect\n0.473065 0.829346 0.502393 Mg\n0.473065 0.502394 0.829345 Mg\n0.973065 0.170656 0.497608 Mg\n0.973065 0.497608 0.170655 Mg\n0.491359 0.162022 0.162021 P\n0.991359 0.837980 0.837979 P\n0.345122 0.889368 0.889367 N\n0.845122 0.110634 0.110633 N\n0.418645 0.162463 0.443828 N\n0.918645 0.837538 0.556172 N\n0.418645 0.443828 0.162463 N\n0.918645 0.556173 0.837538 N\n",
"nsites": 12,
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"elements": [
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"P",
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],
"chemical_system": "Mg-N-P",
"density": 3.070614224407884,
"density_atomic": 0.09123890038344092,
"volume": 131.52284770606352,
"volume_molar": 6.60040918368298,
"formula_full": "Mg4 P2 N6",
"formula_reduced": "Mg2PN3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.911842225,
"spacegroup": 36
},
{
"id": "jvasp-107601",
"created_at": "2022-09-04T14:37:09.399820Z",
"updated_at": "2022-09-04T14:37:09.399845Z",
"structure_string": "K2 Rb1 As1 Br6\n1.0\n7.091855 -0.000000 4.094485\n2.363952 6.686265 4.094485\n-0.000000 -0.000000 8.188969\nK Rb As Br\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Rb\n0.000000 0.000000 0.000000 As\n0.770942 0.229059 0.229058 Br\n0.229059 0.229059 0.770941 Br\n0.229058 0.770942 0.770941 Br\n0.229058 0.770942 0.229058 Br\n0.770942 0.229059 0.770941 Br\n0.770942 0.770942 0.229057 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"As",
"Br"
],
"chemical_system": "As-Br-K-Rb",
"density": 3.0704846502779364,
"density_atomic": 0.025752971089237145,
"volume": 388.3047111476496,
"volume_molar": 23.38425628302287,
"formula_full": "K2 Rb1 As1 Br6",
"formula_reduced": "K2RbAsBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-44058",
"created_at": "2022-09-04T14:36:51.848006Z",
"updated_at": "2022-09-04T14:36:51.848026Z",
"structure_string": "Na4 Co2 O6\n1.0\n0.000000 5.772163 0.000000\n-5.745093 2.886081 0.000000\n0.000000 0.000000 4.987441\nNa Co O\n4 2 6\ndirect\n0.856495 0.672188 0.514523 Na\n0.471317 0.672188 0.014523 Na\n0.528682 0.327811 0.514523 Na\n0.143505 0.327811 0.014523 Na\n0.813799 0.000000 0.042400 Co\n0.186201 0.000000 0.542400 Co\n0.851536 0.718156 0.995183 O\n0.430306 0.718156 0.495184 O\n0.569693 0.281844 0.995183 O\n0.148463 0.281844 0.495184 O\n0.891877 0.000000 0.396186 O\n0.108122 0.000000 0.896185 O\n",
"nsites": 12,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.0704654282380424,
"density_atomic": 0.07255507994147853,
"volume": 165.39158953003647,
"volume_molar": 8.300095272250182,
"formula_full": "Na4 Co2 O6",
"formula_reduced": "Na2CoO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.4529099,
"spacegroup": 36
},
{
"id": "jvasp-2038",
"created_at": "2022-09-04T14:36:54.903520Z",
"updated_at": "2022-09-04T14:36:54.903540Z",
"structure_string": "Mn1 Cl2\n1.0\n3.510219 -0.002900 5.083226\n1.582433 3.133298 5.083226\n-0.004718 -0.002900 6.177443\nMn Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.746612 0.746614 0.746614 Cl\n0.253386 0.253387 0.253387 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cl-Mn",
"density": 3.069688413141084,
"density_atomic": 0.04406905957210381,
"volume": 68.0749720808436,
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"formula_full": "Mn1 Cl2",
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"spacegroup": 166
},
{
"id": "jvasp-7723",
"created_at": "2022-09-04T14:36:36.670884Z",
"updated_at": "2022-09-04T14:36:36.670910Z",
"structure_string": "Sr2 S6\n1.0\n5.400052 -0.006317 0.000000\n-0.677942 5.357331 0.000000\n0.000000 -0.000000 6.875470\nSr S\n2 6\ndirect\n0.001216 0.001216 0.000000 Sr\n0.501216 0.501215 0.500000 Sr\n0.537018 0.537017 0.000000 S\n0.037018 0.037018 0.500000 S\n0.191290 0.526577 0.859177 S\n0.526577 0.191289 0.140823 S\n0.691289 0.026577 0.640823 S\n0.026577 0.691289 0.359177 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"S"
],
"chemical_system": "S-Sr",
"density": 3.0695557315793995,
"density_atomic": 0.040225872083614604,
"volume": 198.8769810476944,
"volume_molar": 14.970814672413347,
"formula_full": "Sr2 S6",
"formula_reduced": "SrS3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.3545800000000003,
"spacegroup": 41
},
{
"id": "jvasp-90428",
"created_at": "2022-09-04T14:35:42.012030Z",
"updated_at": "2022-09-04T14:35:42.012061Z",
"structure_string": "Ni1 N6 Cl2\n1.0\n-3.866160 -3.866160 -0.000000\n-3.866160 -0.000000 -3.866160\n-0.000000 -3.866160 -3.866160\nNi N Cl\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.761478 0.238522 0.238522 N\n0.761478 0.238522 0.761478 N\n0.761478 0.761478 0.238522 N\n0.238522 0.761478 0.761478 N\n0.238522 0.761478 0.238522 N\n0.238522 0.238522 0.761478 N\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ni",
"N",
"Cl"
],
"chemical_system": "Cl-N-Ni",
"density": 3.0694558306937796,
"density_atomic": 0.07787051449209663,
"volume": 115.57648050358577,
"volume_molar": 7.733531490422102,
"formula_full": "Ni1 N6 Cl2",
"formula_reduced": "Ni(N3Cl)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 4.530424448333333,
"spacegroup": 225
},
{
"id": "jvasp-92882",
"created_at": "2022-09-04T14:35:57.594485Z",
"updated_at": "2022-09-04T14:35:57.594506Z",
"structure_string": "Mg6 Cr1 Sb1\n1.0\n6.265355 0.040634 0.000000\n-3.097488 5.446274 0.000000\n0.000000 0.000000 5.048328\nMg Cr Sb\n6 1 1\ndirect\n0.160734 0.821176 0.250000 Mg\n0.678824 0.339265 0.250000 Mg\n0.665035 0.834963 0.250000 Mg\n0.330826 0.660089 0.750000 Mg\n0.839910 0.169174 0.750000 Mg\n0.829804 0.670195 0.750000 Mg\n0.166599 0.333401 0.250000 Cr\n0.328268 0.171731 0.750000 Sb\n",
"nsites": 8,
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"elements": [
"Mg",
"Cr",
"Sb"
],
"chemical_system": "Cr-Mg-Sb",
"density": 3.0693419935188917,
"density_atomic": 0.04626987101613607,
"volume": 172.89868815951735,
"volume_molar": 13.015252966449484,
"formula_full": "Mg6 Cr1 Sb1",
"formula_reduced": "Mg6CrSb",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-55714",
"created_at": "2022-09-04T14:38:06.502294Z",
"updated_at": "2022-09-04T14:38:06.502303Z",
"structure_string": "H8 I2 N2 O8\n1.0\n5.567223 0.000001 -2.395290\n-1.030570 5.471005 -2.395289\n-0.072369 -0.087275 7.499216\nH I N O\n8 2 2 8\ndirect\n0.641620 0.059299 0.348961 H\n0.289661 0.141620 0.848961 H\n0.559299 0.207339 0.848961 H\n0.707340 0.789661 0.348961 H\n0.358379 0.940699 0.651038 H\n0.710338 0.858378 0.151038 H\n0.440700 0.792659 0.151038 H\n0.292659 0.210337 0.651039 H\n0.874999 0.624999 0.750000 I\n0.125000 0.374999 0.250000 I\n0.375000 0.124999 0.750000 N\n0.624999 0.874999 0.249999 N\n0.658285 0.337427 0.586954 O\n0.341714 0.662571 0.413045 O\n0.071331 0.250474 0.413045 O\n0.750474 0.841712 0.913045 O\n0.837427 0.428668 0.086954 O\n0.249525 0.158286 0.086954 O\n0.928668 0.749524 0.586954 O\n0.162572 0.571330 0.913045 O\n",
"nsites": 20,
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"elements": [
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"I",
"N",
"O"
],
"chemical_system": "H-I-N-O",
"density": 3.0692236057607696,
"density_atomic": 0.08846199722090077,
"volume": 226.08578404642478,
"volume_molar": 6.807602076812662,
"formula_full": "H8 I2 N2 O8",
"formula_reduced": "H4INO4",
"formula_anonymous": "ABC4D4",
"energy_above_hull": 2.928641352500001,
"spacegroup": 88
},
{
"id": "jvasp-108579",
"created_at": "2022-09-04T14:38:20.243954Z",
"updated_at": "2022-09-04T14:38:20.243978Z",
"structure_string": "Na3 Sb1 F6\n1.0\n5.330239 -0.000000 3.077415\n1.776746 5.025398 3.077415\n-0.000000 -0.000000 6.154830\nNa Sb F\n3 1 6\ndirect\n0.750001 0.750000 0.749998 Na\n0.250000 0.250000 0.249999 Na\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Sb\n0.750347 0.249653 0.249652 F\n0.249653 0.249653 0.750346 F\n0.249654 0.750347 0.750346 F\n0.249654 0.750347 0.249652 F\n0.750347 0.249653 0.750346 F\n0.750347 0.750347 0.249651 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.069138314988137,
"density_atomic": 0.060655025950219606,
"volume": 164.86679946699115,
"volume_molar": 9.928510730409137,
"formula_full": "Na3 Sb1 F6",
"formula_reduced": "Na3SbF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-21026",
"created_at": "2022-09-04T14:37:47.767081Z",
"updated_at": "2022-09-04T14:37:47.767111Z",
"structure_string": "Al8 Si4 O20\n1.0\n5.615798 0.000000 0.000000\n0.000000 7.843965 0.000000\n0.000000 0.000000 7.961540\nAl Si O\n8 4 20\ndirect\n0.242027 0.000000 0.000000 Al\n0.257973 0.500000 0.500000 Al\n0.757973 0.000000 0.000000 Al\n0.742028 0.500000 0.500000 Al\n0.000000 0.130016 0.638558 Al\n0.000000 0.869985 0.361442 Al\n0.500000 0.630016 0.861442 Al\n0.500000 0.369985 0.138558 Al\n0.500000 0.253681 0.750810 Si\n0.500000 0.746319 0.249190 Si\n0.000000 0.246319 0.250810 Si\n0.000000 0.753682 0.749190 Si\n0.000000 0.897079 0.599982 O\n0.000000 0.574642 0.637987 O\n0.000000 0.425359 0.362013 O\n0.000000 0.077330 0.862733 O\n0.000000 0.922671 0.137267 O\n0.500000 0.577330 0.637267 O\n0.500000 0.422671 0.362733 O\n0.000000 0.102921 0.400018 O\n0.500000 0.602922 0.099982 O\n0.760246 0.770444 0.867484 O\n0.239755 0.229557 0.132516 O\n0.239755 0.770444 0.867484 O\n0.260245 0.729557 0.367484 O\n0.260245 0.270443 0.632516 O\n0.500000 0.925359 0.137987 O\n0.760246 0.229557 0.132516 O\n0.739755 0.270443 0.632516 O\n0.739755 0.729557 0.367484 O\n0.500000 0.397079 0.900018 O\n0.500000 0.074641 0.862013 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.09124430591377602,
"volume": 350.70681594355415,
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"formula_full": "Al8 Si4 O20",
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"spacegroup": 58
},
{
"id": "jvasp-113256",
"created_at": "2022-09-04T14:38:49.049209Z",
"updated_at": "2022-09-04T14:38:49.049223Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.988858 -0.000203 0.000054\n0.000490 11.390505 -0.003978\n-0.000064 0.002208 5.973821\nLi Mn P O\n4 4 4 16\ndirect\n0.992073 0.065314 0.220390 Li\n0.492177 0.434674 0.720459 Li\n0.992178 0.565321 0.279598 Li\n0.492071 0.934681 0.779549 Li\n0.987109 0.328996 0.965980 Mn\n0.487112 0.671002 0.034062 Mn\n0.487013 0.170999 0.465902 Mn\n0.987011 0.829000 0.534054 Mn\n0.497727 0.914969 0.263172 P\n0.997822 0.585026 0.763219 P\n0.497819 0.414976 0.236833 P\n0.997727 0.085033 0.736771 P\n0.390996 0.354540 0.019505 O\n0.890908 0.145460 0.519430 O\n0.411762 0.844282 0.051922 O\n0.911832 0.655711 0.551967 O\n0.411831 0.344292 0.448087 O\n0.911761 0.155721 0.948020 O\n0.807810 0.918531 0.277714 O\n0.883374 0.458748 0.741341 O\n0.807904 0.418534 0.222299 O\n0.307809 0.081467 0.722235 O\n0.883273 0.958755 0.758675 O\n0.383377 0.541256 0.258711 O\n0.891006 0.645459 0.980554 O\n0.383280 0.041248 0.241270 O\n0.307906 0.581463 0.777748 O\n0.390901 0.854540 0.480509 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.069010363811319,
"density_atomic": 0.08248246807424792,
"volume": 339.466078716211,
"volume_molar": 7.301116104550937,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
}
]
}