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{
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{
"id": "jvasp-50699",
"created_at": "2022-09-04T14:35:53.488187Z",
"updated_at": "2022-09-04T14:35:53.488204Z",
"structure_string": "Li1 Nb1 Te3 O12\n1.0\n0.000000 4.895073 0.044854\n8.552244 0.000000 0.000000\n0.000000 -0.140210 -5.276549\nLi Nb Te O\n1 1 3 12\ndirect\n0.500000 0.804042 0.500001 Li\n0.000000 0.899218 0.000000 Nb\n0.500000 0.576467 0.000000 Te\n0.500000 0.395243 0.500001 Te\n0.000000 0.086905 0.500000 Te\n0.795099 0.066715 0.799813 O\n0.293564 0.568387 0.672569 O\n0.219734 0.924591 0.679304 O\n0.249454 0.248095 0.642852 O\n0.750545 0.248095 0.357149 O\n0.706435 0.568387 0.327432 O\n0.715311 0.415214 0.820737 O\n0.204901 0.066715 0.200188 O\n0.284689 0.415214 0.179264 O\n0.267594 0.738917 0.123824 O\n0.780265 0.924591 0.320697 O\n0.732405 0.738917 0.876178 O\n",
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"density_atomic": 0.07697779146898358,
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{
"id": "jvasp-98812",
"created_at": "2022-09-04T14:35:53.023437Z",
"updated_at": "2022-09-04T14:35:53.023457Z",
"structure_string": "Fe4 Se8 N4 Cl24\n1.0\n9.508113 0.124086 0.000000\n-3.790954 9.377265 0.000000\n0.000000 0.000000 11.402775\nFe Se N Cl\n4 8 4 24\ndirect\n0.328000 0.011930 0.806252 Fe\n0.328000 0.511929 0.693748 Fe\n0.672000 0.488071 0.306252 Fe\n0.672000 0.988070 0.193748 Fe\n0.719571 0.368562 0.677656 Se\n0.280429 0.631438 0.322344 Se\n0.779606 0.445211 0.959371 Se\n0.719571 0.868561 0.822344 Se\n0.779606 0.945210 0.540630 Se\n0.220394 0.054790 0.459370 Se\n0.280429 0.131438 0.177656 Se\n0.220394 0.554789 0.040630 Se\n0.719439 0.858162 0.671357 N\n0.719439 0.358163 0.828644 N\n0.280561 0.641837 0.171357 N\n0.280561 0.141838 0.328644 N\n0.879271 0.081675 0.874773 Cl\n0.367387 0.350119 0.583514 Cl\n0.508543 0.572283 0.830242 Cl\n0.667440 0.302380 0.407596 Cl\n0.508542 0.072284 0.669759 Cl\n0.491458 0.427716 0.169758 Cl\n0.111118 0.424661 0.786194 Cl\n0.491458 0.927716 0.330242 Cl\n0.931965 0.166343 0.582254 Cl\n0.120729 0.918325 0.125228 Cl\n0.931965 0.666343 0.917746 Cl\n0.632613 0.149881 0.083514 Cl\n0.120729 0.418325 0.374773 Cl\n0.068035 0.333657 0.082254 Cl\n0.888882 0.575339 0.213806 Cl\n0.367387 0.850119 0.916486 Cl\n0.888882 0.075340 0.286194 Cl\n0.068035 0.833657 0.417746 Cl\n0.879271 0.581675 0.625228 Cl\n0.632613 0.649881 0.416486 Cl\n0.332560 0.697620 0.592404 Cl\n0.332560 0.197621 0.907597 Cl\n0.667440 0.802379 0.092404 Cl\n0.111118 0.924660 0.713807 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-Fe-N-Se",
"density": 2.8627173794190846,
"density_atomic": 0.0391375485531619,
"volume": 1022.0364197227785,
"volume_molar": 15.38711795354253,
"formula_full": "Fe4 Se8 N4 Cl24",
"formula_reduced": "FeSe2NCl6",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-98324",
"created_at": "2022-09-04T14:35:49.598147Z",
"updated_at": "2022-09-04T14:35:49.598173Z",
"structure_string": "P4 H32 N8 O14\n1.0\n5.677690 3.255584 -1.497860\n-5.677690 3.255584 1.497860\n0.000789 0.000000 13.618768\nP H N O\n4 32 8 14\ndirect\n0.264262 0.448927 0.651274 P\n0.448927 0.264262 0.848727 P\n0.735737 0.551072 0.348727 P\n0.551072 0.735737 0.151274 P\n0.036921 0.356450 0.358459 H\n0.356450 0.036921 0.141541 H\n0.006043 0.927603 0.618824 H\n0.927603 0.006042 0.881177 H\n0.993956 0.072396 0.381177 H\n0.072396 0.993956 0.118823 H\n0.131848 0.250659 0.474789 H\n0.643549 0.963078 0.858459 H\n0.250659 0.131848 0.025211 H\n0.727292 0.691495 0.623811 H\n0.691495 0.727292 0.876190 H\n0.272707 0.308504 0.376189 H\n0.308504 0.272706 0.123811 H\n0.749340 0.868150 0.974790 H\n0.963078 0.643549 0.641541 H\n0.868151 0.749340 0.525211 H\n0.421514 0.778163 0.449934 H\n0.536076 0.956436 0.612914 H\n0.956437 0.536076 0.887086 H\n0.463923 0.043562 0.387086 H\n0.043562 0.463923 0.112914 H\n0.504893 0.131412 0.673084 H\n0.131412 0.504893 0.826916 H\n0.778163 0.421514 0.050066 H\n0.495106 0.868587 0.326916 H\n0.868587 0.495106 0.173084 H\n0.778713 0.221746 0.650143 H\n0.221746 0.778712 0.849857 H\n0.221286 0.778253 0.349857 H\n0.778253 0.221286 0.150143 H\n0.578485 0.221836 0.550067 H\n0.221836 0.578484 0.949934 H\n0.107976 0.249012 0.395625 N\n0.750987 0.892023 0.895625 N\n0.249012 0.107976 0.104375 N\n0.892023 0.750987 0.604375 N\n0.401187 0.866881 0.378542 N\n0.133118 0.598812 0.878542 N\n0.598812 0.133117 0.621458 N\n0.866881 0.401187 0.121458 N\n0.446995 0.067453 0.808383 O\n0.067453 0.446995 0.691617 O\n0.323881 0.587635 0.083337 O\n0.587635 0.323880 0.416663 O\n0.676118 0.412363 0.916664 O\n0.412364 0.676118 0.583337 O\n0.774234 0.821963 0.104484 O\n0.225765 0.178036 0.895516 O\n0.178036 0.225765 0.604484 O\n0.537403 0.537403 0.250000 O\n0.462596 0.462596 0.750000 O\n0.932546 0.553003 0.308383 O\n0.821963 0.774234 0.395516 O\n0.553003 0.932546 0.191617 O\n",
"nsites": 58,
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"elements": [
"P",
"H",
"N",
"O"
],
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"density_atomic": 0.11520012667690924,
"volume": 503.47166859171125,
"volume_molar": 5.227546994709235,
"formula_full": "P4 H32 N8 O14",
"formula_reduced": "P2H16N4O7",
"formula_anonymous": "A2B4C7D16",
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"spacegroup": 15
},
{
"id": "jvasp-42308",
"created_at": "2022-09-04T14:35:57.247966Z",
"updated_at": "2022-09-04T14:35:57.247983Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n5.676525 -0.043210 -0.040545\n-2.786244 4.945775 0.040799\n-2.858036 -1.618659 4.671944\nLi Co O F\n2 4 7 1\ndirect\n0.496200 0.500352 -0.003447 Li\n0.751410 0.115732 0.867127 Li\n0.249185 0.885110 0.134293 Co\n0.985448 0.997038 0.492241 Co\n0.495183 0.506792 0.492234 Co\n0.007564 0.498286 0.505841 Co\n0.024326 0.262795 0.287135 O\n0.466047 0.709463 0.713736 O\n0.004266 0.247684 0.713711 O\n-0.000162 0.751714 0.282545 O\n0.523187 0.749361 0.272562 O\n0.530829 0.282712 0.282552 O\n0.980542 0.739918 0.720467 O\n0.485964 0.253033 0.738994 F\n",
"nsites": 14,
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"elements": [
"Li",
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"O",
"F"
],
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"density_atomic": 0.10750587698223475,
"volume": 130.2254387666033,
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"formula_full": "Li2 Co4 O7 F1",
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"formula_anonymous": "AB2C4D7",
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},
{
"id": "jvasp-42802",
"created_at": "2022-09-04T14:36:01.660938Z",
"updated_at": "2022-09-04T14:36:01.660966Z",
"structure_string": "Li2 Nb2 V2 O8\n1.0\n6.078838 0.000000 0.000000\n3.039419 5.217581 0.035598\n3.039419 1.772755 4.907317\nLi Nb V O\n2 2 2 8\ndirect\n0.122806 0.127194 0.127194 Li\n0.877195 0.872804 0.872807 Li\n0.000000 0.499999 0.500001 Nb\n0.500000 0.499999 0.500001 Nb\n0.500000 -0.000001 0.500000 V\n0.500000 0.500000 0.000000 V\n0.259570 0.260501 0.260502 O\n0.260248 0.249636 0.729868 O\n0.260248 0.729867 0.249638 O\n0.719428 0.260501 0.260502 O\n0.280573 0.739497 0.739499 O\n0.739753 0.750362 0.270133 O\n0.739753 0.270131 0.750363 O\n0.740431 0.739497 0.739499 O\n",
"nsites": 14,
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"density_atomic": 0.0901707894976234,
"volume": 155.2609229441092,
"volume_molar": 6.6785938035495676,
"formula_full": "Li2 Nb2 V2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-43435",
"created_at": "2022-09-04T14:36:06.501441Z",
"updated_at": "2022-09-04T14:36:06.501466Z",
"structure_string": "Li2 V1 Cr1 O4\n1.0\n2.904821 -0.000557 0.000129\n-1.451349 4.859899 0.002634\n-0.000648 -0.869608 5.077893\nLi V Cr O\n2 1 1 4\ndirect\n0.248454 0.996906 0.244540 Li\n0.751543 0.003093 0.755459 Li\n-0.000001 0.500000 0.499999 V\n0.499999 0.500000 -0.000000 Cr\n0.615002 0.730018 0.364301 O\n0.384995 0.269981 0.635698 O\n0.113495 0.727017 0.871570 O\n0.886503 0.272982 0.128429 O\n",
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],
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"density_atomic": 0.11159465483362896,
"volume": 71.68802136560045,
"volume_molar": 5.396441943369166,
"formula_full": "Li2 V1 Cr1 O4",
"formula_reduced": "Li2VCrO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.6482307,
"spacegroup": 12
},
{
"id": "jvasp-105671",
"created_at": "2022-09-04T14:35:49.567933Z",
"updated_at": "2022-09-04T14:35:49.567955Z",
"structure_string": "Rb2 Ag1 Sb1 Br6\n1.0\n6.824367 -0.000000 3.940050\n2.274789 6.434074 3.940050\n0.000000 -0.000000 7.880100\nRb Ag Sb Br\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.748883 0.251117 0.251118 Br\n0.251118 0.251117 0.748882 Br\n0.251118 0.748882 0.748882 Br\n0.251118 0.748882 0.251118 Br\n0.748883 0.251117 0.748882 Br\n0.748883 0.748882 0.251118 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.028901464199139824,
"volume": 346.0032312237531,
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"formula_full": "Rb2 Ag1 Sb1 Br6",
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"spacegroup": 225
},
{
"id": "jvasp-97637",
"created_at": "2022-09-04T14:36:04.838967Z",
"updated_at": "2022-09-04T14:36:04.838993Z",
"structure_string": "B2 Te6 O6 F30\n1.0\n9.063353 0.000000 0.000000\n-4.531677 7.849094 -0.000000\n0.000000 0.000000 8.652403\nB Te O F\n2 6 6 30\ndirect\n0.666667 0.333333 0.750000 B\n0.333332 0.666667 0.250000 B\n0.649881 0.009926 0.250000 Te\n0.639954 0.649881 0.750000 Te\n0.009926 0.360045 0.750000 Te\n0.360045 0.350119 0.250000 Te\n0.350119 -0.009926 0.750000 Te\n-0.009927 0.639955 0.250000 Te\n0.430315 0.588473 0.250000 O\n0.841841 0.430315 0.750000 O\n0.569684 0.411526 0.750000 O\n0.411526 0.841841 0.250000 O\n0.588473 0.158158 0.750000 O\n0.158158 0.569684 0.250000 O\n0.802965 0.700019 0.904466 F\n0.299980 0.102946 0.904466 F\n0.197034 0.299980 0.404466 F\n0.102945 0.802965 0.095534 F\n0.102945 0.802965 0.404466 F\n0.878599 0.180904 0.250000 F\n0.474915 0.605909 0.900553 F\n0.180904 0.302305 0.750000 F\n0.700019 0.897054 0.404466 F\n0.869006 0.474916 0.099447 F\n0.869006 0.474916 0.400553 F\n0.802965 0.700019 0.595533 F\n0.394090 0.869006 0.599447 F\n0.299980 0.102946 0.595533 F\n0.819095 0.697695 0.250000 F\n0.525084 0.394090 0.400553 F\n0.302305 0.121401 0.250000 F\n0.121400 0.819096 0.750000 F\n0.474915 0.605909 0.599447 F\n0.605909 0.130994 0.400553 F\n0.525084 0.394090 0.099447 F\n0.130993 0.525084 0.599447 F\n0.700019 0.897054 0.095534 F\n0.394090 0.869006 0.900553 F\n0.605909 0.130994 0.099447 F\n0.130993 0.525084 0.900553 F\n0.897054 0.197035 0.595533 F\n0.197034 0.299980 0.095534 F\n0.697694 0.878599 0.750000 F\n0.897054 0.197035 0.904466 F\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.9203108498391224,
"density_atomic": 0.07148378037460397,
"volume": 615.5242457718684,
"volume_molar": 8.42448556643415,
"formula_full": "B2 Te6 O6 F30",
"formula_reduced": "BTe3(OF5)3",
"formula_anonymous": "AB3C3D15",
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"spacegroup": 176
},
{
"id": "jvasp-91482",
"created_at": "2022-09-04T14:35:57.242227Z",
"updated_at": "2022-09-04T14:35:57.242252Z",
"structure_string": "Al4 B4 Pb4 O16\n1.0\n5.798416 -0.000000 0.000000\n0.000000 6.857548 0.000000\n0.000000 0.000000 8.231830\nAl B Pb O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750001 0.728015 0.242709 B\n0.750001 0.228015 0.257291 B\n0.250000 0.771986 0.742709 B\n0.250000 0.271985 0.757291 B\n0.750001 0.451567 0.859880 Pb\n0.750001 0.951567 0.640120 Pb\n0.250000 0.548434 0.140120 Pb\n0.250000 0.048433 0.359880 Pb\n0.750001 0.829555 0.097019 O\n0.543926 0.674604 0.316023 O\n0.750001 0.603764 0.607207 O\n0.250000 0.670446 0.597019 O\n0.043925 0.825397 0.816023 O\n0.543926 0.174603 0.183977 O\n0.250000 0.170446 0.902981 O\n0.956075 0.674604 0.316023 O\n0.250000 0.896236 0.107207 O\n0.043925 0.325397 0.683977 O\n0.750001 0.103764 0.892793 O\n0.456075 0.325397 0.683977 O\n0.250000 0.396236 0.392793 O\n0.956075 0.174603 0.183977 O\n0.750001 0.329554 0.402981 O\n0.456075 0.825397 0.816023 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.27016672195229,
"density_atomic": 0.08554279026728596,
"volume": 327.3215651782171,
"volume_molar": 7.03991621173835,
"formula_full": "Al4 B4 Pb4 O16",
"formula_reduced": "AlBPbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.255365743333334,
"spacegroup": 62
},
{
"id": "jvasp-96184",
"created_at": "2022-09-04T14:36:06.567450Z",
"updated_at": "2022-09-04T14:36:06.567477Z",
"structure_string": "K2 Zr2 Cu2 Se6\n1.0\n3.901965 0.000000 0.000000\n-1.950982 7.258482 0.000000\n0.000000 0.000000 10.226029\nK Zr Cu Se\n2 2 2 6\ndirect\n0.748704 0.497409 0.750000 K\n0.251295 0.502591 0.250000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.465415 0.930829 0.750000 Cu\n0.534585 0.069171 0.250000 Cu\n0.373516 0.747033 0.948275 Se\n0.931297 0.862596 0.250000 Se\n0.626483 0.252967 0.448275 Se\n0.626483 0.252967 0.051725 Se\n0.373516 0.747033 0.551725 Se\n0.068702 0.137403 0.750000 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cu-K-Se-Zr",
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"density_atomic": 0.04143287333857315,
"volume": 289.6250979733102,
"volume_molar": 14.53469256353387,
"formula_full": "K2 Zr2 Cu2 Se6",
"formula_reduced": "KZrCuSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.1210705083333337,
"spacegroup": 63
},
{
"id": "jvasp-48671",
"created_at": "2022-09-04T14:35:57.225240Z",
"updated_at": "2022-09-04T14:35:57.225253Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.198678 0.017671 -0.002931\n0.149140 5.197417 0.012974\n0.052951 0.032016 6.316043\nLi Co Si O\n3 2 2 8\ndirect\n0.187530 0.187189 0.248861 Li\n0.685535 0.314402 0.499981 Li\n0.812912 0.812352 0.751164 Li\n0.182351 0.174237 0.758231 Co\n0.825869 0.817548 0.241722 Co\n0.673335 0.326572 0.999995 Si\n0.318946 0.681156 0.500012 Si\n0.799193 0.194407 0.218393 O\n0.805409 0.200651 0.781582 O\n0.364758 0.271022 0.997369 O\n0.287759 0.363172 0.507945 O\n0.729210 0.635032 0.002629 O\n0.637017 0.712082 0.492053 O\n0.186496 0.812044 0.289474 O\n0.188169 0.813657 0.710574 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.141793656753522,
"density_atomic": 0.08790458133178038,
"volume": 170.63957046089712,
"volume_molar": 6.850770083609737,
"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.6905998,
"spacegroup": 5
},
{
"id": "jvasp-85770",
"created_at": "2022-09-04T14:35:53.906147Z",
"updated_at": "2022-09-04T14:35:53.906168Z",
"structure_string": "Ba1 Eu1 Fe2 O5\n1.0\n3.921321 -0.000000 0.000000\n0.000000 3.921479 0.000000\n0.000000 0.000000 7.460124\nBa Eu Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Eu\n0.500000 0.500000 0.272113 Fe\n0.500000 0.500000 0.727886 Fe\n0.500000 0.000000 0.696543 O\n0.500000 0.000000 0.303457 O\n0.000000 0.500000 0.696542 O\n0.000000 0.500000 0.303457 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Fe",
"O"
],
"chemical_system": "Ba-Eu-Fe-O",
"density": 6.96219165771653,
"density_atomic": 0.07845383439122013,
"volume": 114.71714632990842,
"volume_molar": 7.676031142046954,
"formula_full": "Ba1 Eu1 Fe2 O5",
"formula_reduced": "BaEuFe2O5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.38679383,
"spacegroup": 123
}
]
}