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{
"id": "jvasp-38243",
"created_at": "2022-09-04T14:37:46.246420Z",
"updated_at": "2022-09-04T14:37:46.246444Z",
"structure_string": "Rb3 Mg1\n1.0\n5.171905 0.000000 0.000000\n2.585953 -3.508808 7.038624\n0.000000 -7.017620 0.000000\nRb Mg\n3 1\ndirect\n0.467910 0.064177 0.384565 Rb\n0.250001 0.500000 0.666481 Rb\n0.032089 0.935821 0.948745 Rb\n0.750000 0.500000 0.166878 Mg\n",
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"volume": 255.46308513892666,
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{
"id": "jvasp-21363",
"created_at": "2022-09-04T14:36:49.701074Z",
"updated_at": "2022-09-04T14:36:49.701084Z",
"structure_string": "Ti2 P4 O14\n1.0\n6.375687 -0.275954 0.147365\n-0.364824 -6.467639 0.180537\n-3.027838 0.365166 -6.256163\nTi P O\n2 4 14\ndirect\n0.096190 0.342312 0.202153 Ti\n0.903811 0.657687 0.797847 Ti\n0.321213 0.630194 0.659053 P\n0.678788 0.369805 0.340947 P\n0.223834 0.856610 0.283842 P\n0.776167 0.143389 0.716158 P\n0.942400 0.330566 0.875009 O\n0.082437 0.057720 0.219888 O\n0.229098 0.438328 0.497941 O\n0.785413 0.182627 0.492344 O\n0.589872 0.649803 0.776680 O\n0.057601 0.669433 0.124991 O\n0.917563 0.942279 0.780111 O\n0.214588 0.817372 0.507656 O\n0.780949 0.363302 0.182375 O\n0.459604 0.861645 0.297055 O\n0.540397 0.138354 0.702945 O\n0.410129 0.350196 0.223319 O\n0.219052 0.636697 0.817625 O\n0.770902 0.561671 0.502059 O\n",
"nsites": 20,
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"volume": 255.43178177303562,
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"formula_full": "Ti2 P4 O14",
"formula_reduced": "TiP2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 2
},
{
"id": "jvasp-105224",
"created_at": "2022-09-04T14:36:54.365844Z",
"updated_at": "2022-09-04T14:36:54.365866Z",
"structure_string": "Nd6 Sc2\n1.0\n7.187496 0.000000 0.000000\n-3.593748 6.224554 0.000000\n-0.000000 -0.000000 5.708766\nNd Sc\n6 2\ndirect\n0.659112 0.829556 0.250000 Nd\n0.170443 0.340888 0.250000 Nd\n0.340888 0.170443 0.750000 Nd\n0.829557 0.659112 0.750000 Nd\n0.170443 0.829556 0.250000 Nd\n0.829557 0.170443 0.750000 Nd\n0.666667 0.333333 0.250000 Sc\n0.333333 0.666666 0.750000 Sc\n",
"nsites": 8,
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"elements": [
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"density": 6.211404221514163,
"density_atomic": 0.03132289468154969,
"volume": 255.4042364645273,
"volume_molar": 19.22600328362135,
"formula_full": "Nd6 Sc2",
"formula_reduced": "Nd3Sc",
"formula_anonymous": "AB3",
"energy_above_hull": 1.8858849375,
"spacegroup": 194
},
{
"id": "jvasp-47766",
"created_at": "2022-09-04T14:38:07.012313Z",
"updated_at": "2022-09-04T14:38:07.012337Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n5.655344 0.000000 -0.000000\n0.000000 5.655344 0.000000\n-0.000000 0.000000 7.984505\nLi Cr Si O\n4 4 4 16\ndirect\n0.000000 0.221540 0.000000 Li\n0.000000 0.778459 0.500000 Li\n0.221540 0.000000 0.250000 Li\n0.778459 0.000000 0.750000 Li\n0.234763 0.500000 0.250000 Cr\n0.500000 0.234763 0.000000 Cr\n0.500000 0.765237 0.500000 Cr\n0.765237 0.500000 0.750000 Cr\n0.745088 0.745088 0.125000 Si\n0.745088 0.254911 0.375000 Si\n0.254911 0.745088 0.875001 Si\n0.254911 0.254911 0.625000 Si\n0.739681 0.987198 0.010343 O\n0.739681 0.012802 0.489657 O\n0.739933 0.503332 0.999575 O\n0.739933 0.496667 0.500426 O\n0.496667 0.739933 0.749575 O\n0.496667 0.260066 0.750426 O\n0.503332 0.739933 0.250426 O\n0.987198 0.739681 0.239657 O\n0.260066 0.503332 0.000425 O\n0.260066 0.496667 0.499575 O\n0.260319 0.012802 0.510343 O\n0.260319 0.987198 0.989658 O\n0.012802 0.260319 0.739658 O\n0.987198 0.260319 0.260343 O\n0.503332 0.260066 0.249575 O\n0.012802 0.739681 0.760343 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.9280596891798143,
"density_atomic": 0.10964579479479054,
"volume": 255.36775078701265,
"volume_molar": 5.4923590742999675,
"formula_full": "Li4 Cr4 Si4 O16",
"formula_reduced": "LiCrSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-113223",
"created_at": "2022-09-04T14:38:42.751722Z",
"updated_at": "2022-09-04T14:38:42.751757Z",
"structure_string": "Li4 Mn4 Al4 O12\n1.0\n5.116860 0.267697 -1.402088\n2.494814 5.094029 -1.648648\n0.355212 -0.209459 10.001530\nLi Mn Al O\n4 4 4 12\ndirect\n0.632051 0.444156 0.873799 Li\n0.132053 0.944154 0.373799 Li\n0.367948 0.555844 0.126200 Li\n0.867946 0.055847 0.626201 Li\n0.958140 0.463922 0.202782 Mn\n0.041859 0.536079 0.797217 Mn\n0.458137 0.963923 0.702781 Mn\n0.541861 0.036078 0.297218 Mn\n0.207845 0.035607 0.956454 Al\n0.707844 0.535604 0.456454 Al\n0.792154 0.964394 0.043546 Al\n0.292154 0.464397 0.543545 Al\n0.179912 0.748877 0.967207 O\n0.439833 0.317140 0.697398 O\n0.939833 0.817139 0.197396 O\n0.560166 0.682861 0.302601 O\n0.060166 0.182861 0.802603 O\n0.615466 0.811441 0.895252 O\n0.115466 0.311439 0.395252 O\n0.384532 0.188560 0.104748 O\n0.884532 0.688562 0.604748 O\n0.820086 0.251123 0.032793 O\n0.320086 0.751123 0.532793 O\n0.679912 0.248878 0.467207 O\n",
"nsites": 24,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 3.5598186014655937,
"density_atomic": 0.0939847402187516,
"volume": 255.36060369097643,
"volume_molar": 6.407572916606816,
"formula_full": "Li4 Mn4 Al4 O12",
"formula_reduced": "LiMnAlO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.160308423563218,
"spacegroup": 2
},
{
"id": "jvasp-11213",
"created_at": "2022-09-04T14:37:19.876718Z",
"updated_at": "2022-09-04T14:37:19.876750Z",
"structure_string": "Na8 Ti2 O8\n1.0\n5.762272 0.001507 0.003348\n2.127722 5.367734 0.010089\n2.774951 0.243979 8.258517\nNa Ti O\n8 2 8\ndirect\n0.741849 0.257338 0.488580 Na\n0.258149 0.742662 0.511420 Na\n0.444986 0.742167 0.101757 Na\n0.555013 0.257833 0.898244 Na\n0.978734 0.233952 0.065402 Na\n0.021265 0.766049 0.934599 Na\n0.889275 0.772710 0.315366 Na\n0.110724 0.227290 0.684635 Na\n0.341893 0.219785 0.257863 Ti\n0.658106 0.780215 0.742138 Ti\n0.865292 0.974780 0.695153 O\n0.134707 0.025220 0.304848 O\n0.666987 0.027096 0.135256 O\n0.333011 0.972904 0.864744 O\n0.204823 0.476502 0.122833 O\n0.795175 0.523498 0.877168 O\n0.350359 0.342124 0.437383 O\n0.649640 0.657876 0.562618 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ti",
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],
"chemical_system": "Na-O-Ti",
"density": 2.650927446470527,
"density_atomic": 0.07049147877446951,
"volume": 255.3500126957077,
"volume_molar": 8.543076219562993,
"formula_full": "Na8 Ti2 O8",
"formula_reduced": "Na4TiO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 1.1420909259259258,
"spacegroup": 2
},
{
"id": "jvasp-40649",
"created_at": "2022-09-04T14:38:00.990256Z",
"updated_at": "2022-09-04T14:38:00.990283Z",
"structure_string": "Li4 Mn3 Co2 Ni3 O16\n1.0\n-5.694845 -0.000324 0.000061\n2.847107 4.895283 -0.037695\n-0.000079 -0.178659 -9.158331\nLi Mn Co Ni O\n4 3 2 3 16\ndirect\n0.669951 0.339923 0.896114 Li\n0.998798 0.997616 0.995031 Li\n0.995223 0.990468 0.497176 Li\n0.332732 0.665482 0.398398 Li\n0.339090 0.169725 0.213506 Mn\n0.830616 0.169726 0.213506 Mn\n0.169207 0.338435 0.713245 Mn\n0.665572 0.331166 0.487192 Co\n0.336710 0.673443 0.983068 Co\n0.659377 0.829147 0.712623 Ni\n0.830638 0.661296 0.212354 Ni\n0.169749 0.829146 0.712622 Ni\n0.167623 0.335264 0.102155 O\n0.175961 0.846179 0.095145 O\n0.332871 0.665759 0.608718 O\n0.476455 0.518436 0.842623 O\n0.041959 0.518434 0.842623 O\n0.831913 0.663847 0.593580 O\n0.957825 0.472332 0.345799 O\n0.518175 0.036374 0.339072 O\n0.838788 0.168384 0.597651 O\n-0.001631 -0.003241 0.805842 O\n-0.000508 -0.000990 0.308112 O\n0.666811 0.333637 0.107162 O\n0.481546 0.963113 0.845918 O\n0.329576 0.168384 0.597650 O\n0.514487 0.472330 0.345800 O\n0.670193 0.846180 0.095146 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.828670189965616,
"density_atomic": 0.10965569006743968,
"volume": 255.34470653351082,
"volume_molar": 5.491863446663193,
"formula_full": "Li4 Mn3 Co2 Ni3 O16",
"formula_reduced": "Li4Mn3Co2Ni3O16",
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"spacegroup": 8
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{
"id": "jvasp-38049",
"created_at": "2022-09-04T14:38:00.844259Z",
"updated_at": "2022-09-04T14:38:00.844292Z",
"structure_string": "Li1 Tl2 In1 Cl6\n1.0\n-0.000000 5.035304 5.035304\n5.035304 0.000000 5.035304\n5.035304 5.035304 0.000000\nLi Tl In Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Tl\n0.749999 0.749999 0.749999 Tl\n0.000000 0.000000 0.000000 In\n0.250783 0.749217 0.749217 Cl\n0.250783 0.749217 0.250783 Cl\n0.749217 0.250783 0.749217 Cl\n0.749217 0.749217 0.250783 Cl\n0.250783 0.250783 0.749217 Cl\n0.749217 0.250783 0.250783 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-In-Li-Tl",
"density": 4.833627659141042,
"density_atomic": 0.03916452984571415,
"volume": 255.33307917634355,
"volume_molar": 15.376517434841658,
"formula_full": "Li1 Tl2 In1 Cl6",
"formula_reduced": "LiTl2InCl6",
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"spacegroup": 225
},
{
"id": "jvasp-10319",
"created_at": "2022-09-04T14:37:15.175797Z",
"updated_at": "2022-09-04T14:37:15.175828Z",
"structure_string": "Ge4 Sb2 O12\n1.0\n5.533998 0.054234 1.299882\n1.552784 6.712909 0.643619\n0.146314 -0.138038 6.917230\nGe Sb O\n4 2 12\ndirect\n0.731354 0.389219 0.222614 Ge\n0.768646 0.777386 0.610781 Ge\n0.268645 0.610781 0.777386 Ge\n0.231354 0.222614 0.389219 Ge\n0.750000 0.886602 0.113398 Sb\n0.250000 0.113397 0.886602 Sb\n0.638064 0.948883 0.819513 O\n0.861935 0.180487 0.051116 O\n0.668947 0.617524 0.091827 O\n0.831052 0.908173 0.382477 O\n0.331052 0.382477 0.908173 O\n0.528770 0.659767 0.596741 O\n0.971230 0.403259 0.340232 O\n0.138064 0.819512 0.948884 O\n0.028770 0.596741 0.659768 O\n0.471229 0.340232 0.403259 O\n0.168947 0.091827 0.617524 O\n0.361935 0.051116 0.180487 O\n",
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"elements": [
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"volume": 255.32862185369683,
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"formula_full": "Ge4 Sb2 O12",
"formula_reduced": "Ge2SbO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-64770",
"created_at": "2022-09-04T14:36:12.844058Z",
"updated_at": "2022-09-04T14:36:12.844084Z",
"structure_string": "Ba4 Ti1 Te1\n1.0\n0.000000 5.035246 5.035246\n5.035246 -0.000000 5.035246\n5.035246 5.035246 0.000000\nBa Ti Te\n4 1 1\ndirect\n0.125921 0.624694 0.624694 Ba\n0.624694 0.624694 0.624694 Ba\n0.624694 0.125921 0.624694 Ba\n0.624694 0.624694 0.125921 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Te\n",
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"volume": 255.32425598631812,
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"formula_full": "Ba4 Ti1 Te1",
"formula_reduced": "Ba4TiTe",
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"spacegroup": 216
},
{
"id": "jvasp-7112",
"created_at": "2022-09-04T14:38:32.699726Z",
"updated_at": "2022-09-04T14:38:32.699758Z",
"structure_string": "H6 Pb1 C1 I3 N1\n1.0\n6.354692 0.000341 0.095357\n-0.000018 6.290642 -0.000397\n0.096862 0.000010 6.388279\nH Pb C I N\n6 1 1 3 1\ndirect\n0.423496 0.499856 0.277048 H\n0.305156 0.643295 0.494044 H\n0.305142 0.356626 0.494147 H\n0.688810 0.634009 0.513603 H\n0.688802 0.365861 0.513690 H\n0.581650 0.500028 0.715438 H\n0.954741 0.999908 0.981867 Pb\n0.392746 0.499932 0.446872 C\n0.911627 0.999941 0.479387 I\n0.922743 0.499905 0.017545 I\n0.441417 0.999860 0.939976 I\n0.599445 0.499958 0.553518 N\n",
"nsites": 12,
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],
"chemical_system": "C-H-I-N-Pb",
"density": 4.032284475959532,
"density_atomic": 0.04700095890168342,
"volume": 255.3139399794288,
"volume_molar": 12.81280403788593,
"formula_full": "H6 Pb1 C1 I3 N1",
"formula_reduced": "H6PbCI3N",
"formula_anonymous": "ABCD3E6",
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},
{
"id": "jvasp-57366",
"created_at": "2022-09-04T14:37:44.404396Z",
"updated_at": "2022-09-04T14:37:44.404411Z",
"structure_string": "Sm2 Mo2 Cl2 O8\n1.0\n6.200994 -0.000212 1.501898\n1.793357 5.936007 1.501898\n0.011467 0.008514 6.940336\nSm Mo Cl O\n2 2 2 8\ndirect\n0.221821 0.221820 0.889408 Sm\n0.778180 0.778181 0.110593 Sm\n0.637392 0.637391 0.730826 Mo\n0.362609 0.362609 0.269175 Mo\n0.010180 0.010179 0.239570 Cl\n0.989821 0.989821 0.760431 Cl\n0.116473 0.489530 0.152106 O\n0.706126 0.706126 0.468764 O\n0.460930 0.460929 0.793673 O\n0.293875 0.293874 0.531237 O\n0.539071 0.539071 0.206328 O\n0.510470 0.883527 0.847895 O\n0.883527 0.510470 0.847895 O\n0.489530 0.116473 0.152106 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.497498551578151,
"density_atomic": 0.05483489702809401,
"volume": 255.31186814898672,
"volume_molar": 10.98231434065542,
"formula_full": "Sm2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 12
}
]
}