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{
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{
"id": "jvasp-86690",
"created_at": "2022-09-04T14:35:56.174260Z",
"updated_at": "2022-09-04T14:35:56.174283Z",
"structure_string": "U12 Mn2\n1.0\n5.021646 -0.000000 1.808202\n2.510822 7.184843 0.904101\n0.076688 -0.000000 7.664054\nU Mn\n12 2\ndirect\n0.098650 0.683657 0.119043 U\n0.901351 0.316342 0.880956 U\n0.093667 0.312665 0.500000 U\n0.593668 0.500000 0.312665 U\n0.598651 0.119043 0.683657 U\n0.282307 0.316342 0.119043 U\n0.782308 0.119043 0.316342 U\n0.906334 0.687334 0.499999 U\n0.401350 0.880957 0.316342 U\n0.217694 0.880957 0.683657 U\n0.406333 0.500000 0.687334 U\n0.717694 0.683657 0.880956 U\n0.250000 0.000000 -0.000000 Mn\n0.750001 0.000000 -0.000000 Mn\n",
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"volume": 275.52075773087023,
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"formula_full": "U12 Mn2",
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{
"id": "jvasp-46260",
"created_at": "2022-09-04T14:35:54.207730Z",
"updated_at": "2022-09-04T14:35:54.207749Z",
"structure_string": "Li2 Ni3 Bi1 O8\n1.0\n-2.929609 1.691410 4.784031\n0.000000 3.382820 -4.784031\n-3.234330 -1.867342 -4.908432\nLi Ni Bi O\n2 3 1 8\ndirect\n0.882841 0.117160 0.648522 Li\n0.117160 0.882840 0.351478 Li\n0.500000 0.500000 0.000000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Bi\n0.752918 0.719737 0.786097 O\n0.752918 0.247083 0.786097 O\n0.270238 0.729763 0.810714 O\n0.280263 0.247083 0.786097 O\n0.719737 0.752917 0.213903 O\n0.729763 0.270238 0.189286 O\n0.247083 0.752918 0.213903 O\n0.247083 0.280263 0.213903 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density_atomic": 0.09130638702517335,
"volume": 153.32990885008047,
"volume_molar": 6.595530670093959,
"formula_full": "Li2 Ni3 Bi1 O8",
"formula_reduced": "Li2Ni3BiO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-47515",
"created_at": "2022-09-04T14:36:36.552683Z",
"updated_at": "2022-09-04T14:36:36.552710Z",
"structure_string": "Li4 Mn1 Si2 O7\n1.0\n0.000000 4.511799 0.000000\n-4.736958 2.255900 0.114819\n-1.174497 -0.000000 6.746698\nLi Mn Si O\n4 1 2 7\ndirect\n0.165603 0.701161 0.438316 Li\n0.718361 0.575980 0.148571 Li\n0.294341 0.424021 0.851430 Li\n0.866763 0.298840 0.561684 Li\n0.999048 0.000000 -0.000000 Mn\n0.567823 0.846835 0.709500 Si\n0.414658 0.153166 0.290500 Si\n0.342882 0.892183 0.231340 O\n0.864057 0.724150 0.890046 O\n0.496583 0.588176 0.655497 O\n0.084759 0.411825 0.344504 O\n0.588206 0.275851 0.109955 O\n0.235066 0.107817 0.768660 O\n0.688850 0.000000 0.500000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.9012938741285366,
"density_atomic": 0.09750433595304353,
"volume": 143.58335824923896,
"volume_molar": 6.176279958360173,
"formula_full": "Li4 Mn1 Si2 O7",
"formula_reduced": "Li4MnSi2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 5
},
{
"id": "jvasp-54723",
"created_at": "2022-09-04T14:36:35.936241Z",
"updated_at": "2022-09-04T14:36:35.936267Z",
"structure_string": "Y2 H6 O6\n1.0\n3.143069 -5.443956 0.000000\n3.143070 5.443955 0.000000\n-0.000000 -0.000000 3.545499\nY H O\n2 6 6\ndirect\n0.666667 0.333333 0.326284 Y\n0.333333 0.666667 0.826284 Y\n0.134389 0.274404 0.328729 H\n0.140015 0.865611 0.328729 H\n0.725596 0.859985 0.328729 H\n0.865611 0.725596 0.828729 H\n0.859985 0.134389 0.828729 H\n0.274404 0.140015 0.828729 H\n0.309860 0.394140 0.325634 O\n0.084280 0.690140 0.325634 O\n0.605860 0.915720 0.325634 O\n0.690140 0.605860 0.825634 O\n0.915721 0.309860 0.825634 O\n0.394140 0.084280 0.825634 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.11538573529848735,
"volume": 121.33215569310961,
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"formula_full": "Y2 H6 O6",
"formula_reduced": "Y(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.61646085,
"spacegroup": 176
},
{
"id": "jvasp-101789",
"created_at": "2022-09-04T14:36:36.549733Z",
"updated_at": "2022-09-04T14:36:36.549767Z",
"structure_string": "H4 C8 S2\n1.0\n4.175146 0.114375 -0.023590\n-0.227783 5.894868 -3.290837\n-0.013450 -0.215674 6.736595\nH C S\n4 8 2\ndirect\n0.324618 0.018540 0.110350 H\n0.156781 0.457083 0.353024 H\n0.825129 0.118476 0.014368 H\n0.656286 0.357115 0.449012 H\n0.901740 0.274015 0.015880 C\n0.080097 0.454790 0.196681 C\n0.829406 0.310794 0.835716 C\n0.329335 0.841697 0.304521 C\n0.152207 0.633837 0.158769 C\n0.652129 0.164731 0.627590 C\n0.401378 0.020784 0.266656 C\n0.579733 0.201552 0.447464 C\n0.490866 0.901035 0.569240 S\n0.990742 0.574460 0.894026 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 1.6730937017226652,
"density_atomic": 0.08588173406193779,
"volume": 163.01487333619997,
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"formula_full": "H4 C8 S2",
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"formula_anonymous": "AB2C4",
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"spacegroup": 15
},
{
"id": "jvasp-42676",
"created_at": "2022-09-04T14:36:12.784293Z",
"updated_at": "2022-09-04T14:36:12.784319Z",
"structure_string": "Li2 Cu2 Sb2 O8\n1.0\n6.104366 -0.000000 -0.000000\n3.052182 5.465155 0.327464\n3.052182 2.130454 5.043442\nLi Cu Sb O\n2 2 2 8\ndirect\n0.094680 0.155321 0.155321 Li\n0.905322 0.844678 0.844678 Li\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.499999 0.499999 Sb\n0.500001 0.499999 0.499999 Sb\n0.244275 0.284344 0.284344 O\n0.235414 0.280946 0.748226 O\n0.235414 0.748226 0.280947 O\n0.687038 0.284344 0.284344 O\n0.312963 0.715655 0.715655 O\n0.764587 0.719052 0.251773 O\n0.764587 0.251773 0.719052 O\n0.755726 0.715655 0.715655 O\n",
"nsites": 14,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Cu-Li-O-Sb",
"density": 5.189166321074157,
"density_atomic": 0.08536735219533,
"volume": 163.9971211472794,
"volume_molar": 7.054383912740637,
"formula_full": "Li2 Cu2 Sb2 O8",
"formula_reduced": "LiCuSbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6700429357142856,
"spacegroup": 74
},
{
"id": "jvasp-10690",
"created_at": "2022-09-04T14:36:34.117716Z",
"updated_at": "2022-09-04T14:36:34.117735Z",
"structure_string": "Li2 Nd2 Ti2 O8\n1.0\n3.733115 -0.000000 0.000000\n-0.000000 3.733115 -0.000000\n0.000000 -0.000000 12.180060\nLi Nd Ti O\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500001 0.500001 0.500000 Li\n0.500001 0.000000 0.116619 Nd\n0.000000 0.500001 0.883381 Nd\n0.500001 0.000000 0.707249 Ti\n0.000000 0.500001 0.292751 Ti\n0.500001 0.000000 0.924344 O\n0.000000 0.500001 0.075656 O\n0.500001 0.000000 0.559599 O\n0.000000 0.500001 0.440401 O\n0.500001 0.500001 0.748641 O\n0.000000 0.000000 0.748641 O\n0.000000 0.000000 0.251358 O\n0.500001 0.500001 0.251358 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.1466101445125805,
"density_atomic": 0.0824775725627856,
"volume": 169.7431139761367,
"volume_molar": 7.3015494671787025,
"formula_full": "Li2 Nd2 Ti2 O8",
"formula_reduced": "LiNdTiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 129
},
{
"id": "jvasp-51077",
"created_at": "2022-09-04T14:36:36.867349Z",
"updated_at": "2022-09-04T14:36:36.867370Z",
"structure_string": "Sr4 Fe2 Cl2 O6\n1.0\n3.914309 0.000000 -0.000000\n0.000000 3.914309 0.000000\n0.000000 0.000000 14.422046\nSr Fe Cl O\n4 2 2 6\ndirect\n0.000000 0.500000 0.655509 Sr\n0.000000 0.500000 0.903498 Sr\n0.500000 0.000000 0.096502 Sr\n0.500000 0.000000 0.344491 Sr\n0.500000 0.000000 0.791701 Fe\n0.000000 0.500000 0.208299 Fe\n0.500000 0.000000 0.573852 Cl\n0.000000 0.500000 0.426149 Cl\n0.500000 0.500000 0.770503 O\n0.000000 0.500000 0.074805 O\n0.500000 0.500000 0.229498 O\n0.000000 0.000000 0.770503 O\n0.000000 0.000000 0.229498 O\n0.500000 0.000000 0.925195 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cl-Fe-O-Sr",
"density": 4.72729429165932,
"density_atomic": 0.06335646629452668,
"volume": 220.97191997605853,
"volume_molar": 9.505171472166289,
"formula_full": "Sr4 Fe2 Cl2 O6",
"formula_reduced": "Sr2FeClO3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 129
},
{
"id": "jvasp-57496",
"created_at": "2022-09-04T14:36:35.804298Z",
"updated_at": "2022-09-04T14:36:35.804320Z",
"structure_string": "Ge4 Pb1 O9\n1.0\n4.589984 0.000877 -1.070866\n-2.285963 5.820709 -2.883362\n-0.005559 -0.002899 6.886219\nGe Pb O\n4 1 9\ndirect\n0.500000 0.487387 0.512613 Ge\n0.679991 0.486945 0.069132 Ge\n0.000000 0.307910 0.692090 Ge\n0.320009 0.930868 0.513055 Ge\n-0.000000 -0.002985 0.002985 Pb\n0.605239 0.091497 0.456557 O\n0.394761 0.543443 0.908504 O\n0.840570 0.285411 0.922441 O\n0.866188 0.555183 0.713614 O\n0.159429 0.077559 0.714590 O\n0.133812 0.286386 0.444817 O\n0.513299 0.375437 0.227758 O\n0.000000 0.756119 0.243881 O\n0.486701 0.772242 0.624564 O\n",
"nsites": 14,
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],
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"density": 5.794376610083843,
"density_atomic": 0.07612313523613153,
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"formula_full": "Ge4 Pb1 O9",
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},
{
"id": "jvasp-97768",
"created_at": "2022-09-04T14:36:16.511625Z",
"updated_at": "2022-09-04T14:36:16.511642Z",
"structure_string": "Nb2 Ni2 Te10\n1.0\n3.713338 -0.000000 -0.000000\n-1.856669 6.685768 0.000000\n-0.000000 0.000000 15.292615\nNb Ni Te\n2 2 10\ndirect\n0.511186 0.022372 0.250000 Nb\n0.488814 0.977628 0.750000 Nb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.605750 0.211500 0.425633 Te\n0.394250 0.788500 0.574368 Te\n0.394250 0.788500 0.925633 Te\n0.605750 0.211500 0.074368 Te\n0.172696 0.345393 0.250000 Te\n0.827304 0.654608 0.750000 Te\n0.102059 0.204118 0.644390 Te\n0.897942 0.795883 0.355610 Te\n0.897942 0.795883 0.144390 Te\n0.102059 0.204118 0.855611 Te\n",
"nsites": 14,
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],
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"volume": 379.66235669241627,
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"formula_full": "Nb2 Ni2 Te10",
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"formula_anonymous": "ABC5",
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"spacegroup": 63
},
{
"id": "jvasp-58585",
"created_at": "2022-09-04T14:36:33.426213Z",
"updated_at": "2022-09-04T14:36:33.426225Z",
"structure_string": "Ti4 Zn2 O8\n1.0\n6.082440 -0.014607 -0.095161\n3.028569 5.274851 -0.095161\n2.959303 1.708555 4.832522\nTi Zn O\n4 2 8\ndirect\n0.995057 0.995056 0.004944 Ti\n0.254943 0.254943 0.245057 Ti\n0.625000 0.624999 0.125000 Ti\n0.625000 0.624999 0.625000 Ti\n0.125000 0.624999 0.625000 Zn\n0.625000 0.124999 0.625000 Zn\n0.386042 0.386041 0.371678 O\n0.383683 0.872120 0.372098 O\n0.386042 0.386041 0.856240 O\n0.872121 0.383682 0.372098 O\n0.377880 0.866316 0.877902 O\n0.866317 0.377878 0.877902 O\n0.863959 0.863957 0.393760 O\n0.863959 0.863957 0.878322 O\n",
"nsites": 14,
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],
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"volume": 157.24633560633274,
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"formula_full": "Ti4 Zn2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-48878",
"created_at": "2022-09-04T14:36:20.976226Z",
"updated_at": "2022-09-04T14:36:20.976250Z",
"structure_string": "Li7 Ni1 O4 F2\n1.0\n5.399724 0.024358 -0.001948\n-1.953829 4.985487 0.036055\n-2.579698 -1.156188 4.746840\nLi Ni O F\n7 1 4 2\ndirect\n0.590252 0.127533 0.311272 Li\n0.751217 0.520618 0.701540 Li\n0.115275 0.197779 0.639276 Li\n0.313029 0.651512 0.984244 Li\n0.901104 0.764745 0.358651 Li\n0.169864 0.455568 0.297695 Li\n0.459137 0.933553 0.682952 Li\n0.013414 0.000283 0.002577 Ni\n0.856201 0.218227 0.763621 O\n0.874208 0.083574 0.227345 O\n0.124307 0.878308 0.767267 O\n0.207982 0.813494 0.254542 O\n0.543589 0.471912 0.289454 F\n0.414984 0.543870 0.711533 F\n",
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],
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"volume": 128.20542159873824,
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"formula_full": "Li7 Ni1 O4 F2",
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}
]
}