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{
"id": "jvasp-58160",
"created_at": "2022-09-04T14:36:37.246101Z",
"updated_at": "2022-09-04T14:36:37.246123Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n5.939747 0.027029 -0.012247\n-0.027009 5.939584 -0.001083\n-2.947712 -2.982493 4.206707\nMg Cu O\n2 4 8\ndirect\n0.124990 0.874989 0.749974 Mg\n0.875011 0.125012 0.250027 Mg\n0.500000 0.000000 0.500000 Cu\n0.500001 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.739045 0.260951 0.978087 O\n0.282880 0.260970 0.521939 O\n0.739042 0.260962 0.521927 O\n0.260957 0.282866 0.021912 O\n0.260959 0.739038 0.478074 O\n0.717121 0.739031 0.478062 O\n0.739045 0.717135 0.978089 O\n0.260956 0.739049 0.021914 O\n",
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"density": 4.82753518612592,
"density_atomic": 0.0944799335606596,
"volume": 148.17961309224972,
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"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"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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"elements": [
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"Zn",
"O"
],
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"density": 4.755020335910554,
"density_atomic": 0.08903228139477345,
"volume": 157.24633560633274,
"volume_molar": 6.763996907253827,
"formula_full": "Ti4 Zn2 O8",
"formula_reduced": "Ti2ZnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.199977295238095,
"spacegroup": 74
},
{
"id": "jvasp-42423",
"created_at": "2022-09-04T14:36:12.636673Z",
"updated_at": "2022-09-04T14:36:12.636695Z",
"structure_string": "Li3 Fe3 O4 F4\n1.0\n0.000000 4.799137 -0.027131\n2.839401 0.000000 0.000000\n0.000000 -0.035897 -9.427323\nLi Fe O F\n3 3 4 4\ndirect\n0.019381 0.000000 0.141339 Li\n0.522477 0.000000 0.064232 Li\n0.060940 0.500000 0.525661 Li\n0.506859 0.000000 0.640801 Fe\n0.489614 0.500000 0.370112 Fe\n-0.004280 0.500000 0.840360 Fe\n0.783766 0.000000 0.778880 O\n0.686092 0.500000 0.537884 O\n0.271029 0.500000 0.704717 O\n0.288893 0.000000 0.450957 O\n0.778269 0.500000 0.030017 F\n0.728646 0.000000 0.279864 F\n0.212262 0.000000 0.946386 F\n0.281887 0.500000 0.188787 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.244215843273041,
"density_atomic": 0.10897839839737579,
"volume": 128.46582630945622,
"volume_molar": 5.525994920608976,
"formula_full": "Li3 Fe3 O4 F4",
"formula_reduced": "Li3Fe3(OF)4",
"formula_anonymous": "A3B3C4D4",
"energy_above_hull": 1.741590116428571,
"spacegroup": 6
},
{
"id": "jvasp-42277",
"created_at": "2022-09-04T14:36:12.271679Z",
"updated_at": "2022-09-04T14:36:12.271719Z",
"structure_string": "Li4 Fe2 F8\n1.0\n4.971160 2.878252 0.068630\n-4.971160 2.878252 -0.068630\n0.008925 0.000000 5.030905\nLi Fe F\n4 2 8\ndirect\n0.333563 0.917449 0.766956 Li\n0.082550 0.666436 0.266956 Li\n0.917448 0.333564 0.733045 Li\n0.666436 0.082551 0.233045 Li\n0.624069 0.624070 0.750001 Fe\n0.375930 0.375930 0.250000 Fe\n0.719532 -0.008274 0.888794 F\n0.008274 0.280467 0.388794 F\n0.249383 0.515440 0.913486 F\n0.484559 0.750616 0.413485 F\n0.515440 0.249384 0.586516 F\n0.750615 0.484560 0.086515 F\n-0.008275 0.719533 0.611207 F\n0.280467 0.008275 0.111207 F\n",
"nsites": 14,
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"elements": [
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"Fe",
"F"
],
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"density": 3.361615597065742,
"density_atomic": 0.09724695324281601,
"volume": 143.96337914097305,
"volume_molar": 6.192626667658483,
"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3113338042857141,
"spacegroup": 15
},
{
"id": "jvasp-29315",
"created_at": "2022-09-04T14:36:57.875248Z",
"updated_at": "2022-09-04T14:36:57.875263Z",
"structure_string": "V4 O10\n1.0\n3.575379 0.000000 0.000000\n0.000000 6.327799 0.050120\n0.000000 -0.054427 7.188819\nV O\n4 10\ndirect\n0.750001 0.742150 0.720479 V\n0.250001 0.257850 0.279522 V\n0.750001 0.194705 0.901252 V\n0.250001 0.805295 0.098748 V\n0.250001 0.740748 0.805960 O\n0.750001 0.259252 0.194041 O\n0.750001 0.037770 0.700932 O\n0.250001 0.962231 0.299068 O\n0.750001 0.441750 0.824839 O\n0.250001 0.558250 0.175161 O\n0.250001 0.144828 0.967829 O\n0.750001 0.678814 0.505507 O\n0.250001 0.321186 0.494493 O\n0.750001 0.855172 0.032171 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.7136903259834186,
"density_atomic": 0.08607354367107849,
"volume": 162.65160469632355,
"volume_molar": 6.996506130865268,
"formula_full": "V4 O10",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy_above_hull": 3.0429337000000003,
"spacegroup": 11
},
{
"id": "jvasp-86091",
"created_at": "2022-09-04T14:36:12.321303Z",
"updated_at": "2022-09-04T14:36:12.321337Z",
"structure_string": "Er6 Co2 Si6\n1.0\n4.086054 -0.000000 0.674642\n2.014727 5.174745 0.508726\n0.008188 -0.024594 12.661562\nEr Co Si\n6 2 6\ndirect\n0.747376 0.734088 0.771162 Er\n0.399963 0.280909 0.919166 Er\n0.600038 0.719091 0.080834 Er\n0.475516 0.669359 0.379610 Er\n0.252624 0.265912 0.228838 Er\n0.524484 0.330641 0.620390 Er\n0.752591 0.078406 0.416410 Co\n0.247409 0.921594 0.583590 Co\n0.051364 0.139025 0.758249 Si\n0.139637 0.265040 0.455687 Si\n0.860364 0.734960 0.544313 Si\n0.948636 0.860975 0.241751 Si\n0.882664 0.158844 0.075827 Si\n0.117336 0.841156 0.924173 Si\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"Co",
"Si"
],
"chemical_system": "Co-Er-Si",
"density": 8.001173869136863,
"density_atomic": 0.05229562545284483,
"volume": 267.7088165361719,
"volume_molar": 11.515572684813165,
"formula_full": "Er6 Co2 Si6",
"formula_reduced": "Er3CoSi3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.623762385714285,
"spacegroup": 12
},
{
"id": "jvasp-10360",
"created_at": "2022-09-04T14:36:38.324447Z",
"updated_at": "2022-09-04T14:36:38.324467Z",
"structure_string": "Sb4 O10\n1.0\n9.764069 0.000000 0.000000\n0.000000 5.093345 -1.993390\n0.000000 -0.000000 3.986782\nSb O\n4 10\ndirect\n0.184959 0.770134 0.885066 Sb\n0.315041 0.229867 0.614934 Sb\n0.684959 0.229867 0.614934 Sb\n0.815041 0.770134 0.885066 Sb\n0.000000 0.921861 0.960931 O\n0.129621 0.399144 0.699572 O\n0.213464 0.867166 0.433583 O\n0.286536 0.132833 0.066416 O\n0.370379 0.600857 0.800428 O\n0.500000 0.078140 0.539069 O\n0.629621 0.600857 0.800428 O\n0.870379 0.399144 0.699572 O\n0.713464 0.132833 0.066416 O\n0.786536 0.867166 0.433583 O\n",
"nsites": 14,
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"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 5.419007809916521,
"density_atomic": 0.07061087817794418,
"volume": 198.26973352064897,
"volume_molar": 8.528630312207417,
"formula_full": "Sb4 O10",
"formula_reduced": "Sb2O5",
"formula_anonymous": "A2B5",
"energy_above_hull": 2.3073113857142857,
"spacegroup": 63
},
{
"id": "jvasp-52372",
"created_at": "2022-09-04T14:36:33.290650Z",
"updated_at": "2022-09-04T14:36:33.290683Z",
"structure_string": "K4 Mg4 O6\n1.0\n0.000000 5.899884 -0.010319\n6.233598 0.000000 0.000000\n0.000000 -2.571395 -5.792291\nK Mg O\n4 4 6\ndirect\n0.179497 0.370826 0.927901 K\n0.820501 0.870826 0.572099 K\n0.179498 0.129174 0.427901 K\n0.820501 0.629174 0.072099 K\n0.336762 0.607694 0.575632 Mg\n0.336763 0.892306 0.075633 Mg\n0.663236 0.107694 0.924367 Mg\n0.663236 0.392306 0.424368 Mg\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.416478 0.858346 0.793615 O\n0.583520 0.358346 0.706385 O\n0.416478 0.641655 0.293615 O\n0.583521 0.141655 0.206385 O\n",
"nsites": 14,
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"elements": [
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"Mg",
"O"
],
"chemical_system": "K-Mg-O",
"density": 2.7230946306908894,
"density_atomic": 0.06566868542592363,
"volume": 213.1914155003521,
"volume_molar": 9.170490806905473,
"formula_full": "K4 Mg4 O6",
"formula_reduced": "K2Mg2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.277324942857143,
"spacegroup": 14
},
{
"id": "jvasp-53170",
"created_at": "2022-09-04T14:36:38.726624Z",
"updated_at": "2022-09-04T14:36:38.726640Z",
"structure_string": "Cr2 In4 S8\n1.0\n6.577848 -0.145224 3.724928\n2.055698 6.250062 3.724928\n0.000000 0.000000 7.449858\nCr In S\n2 4 8\ndirect\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n0.014067 0.014067 0.985933 In\n0.235933 0.235933 0.264067 In\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.393865 0.393865 0.367766 S\n0.393865 0.393865 0.844505 S\n0.416966 0.827334 0.377851 S\n0.827334 0.416966 0.377851 S\n0.422666 0.833034 0.872150 S\n0.833034 0.422666 0.872150 S\n0.856135 0.856135 0.405495 S\n0.856135 0.856135 0.882235 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"In",
"S"
],
"chemical_system": "Cr-In-S",
"density": 4.412555995130396,
"density_atomic": 0.04538053630764813,
"volume": 308.5023038310928,
"volume_molar": 13.270316417536629,
"formula_full": "Cr2 In4 S8",
"formula_reduced": "Cr(InS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-48272",
"created_at": "2022-09-04T14:36:14.414748Z",
"updated_at": "2022-09-04T14:36:14.414768Z",
"structure_string": "Li2 Co4 O8\n1.0\n-2.820747 -1.628559 4.606259\n-2.820421 1.645257 -4.600156\n0.014624 -3.265185 -4.600156\nLi Co O\n2 4 8\ndirect\n0.500000 0.000001 0.500000 Li\n0.000000 0.000001 0.500000 Li\n0.500000 0.500001 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.737371 0.715555 0.759188 O\n0.709753 0.738539 0.238538 O\n0.262629 0.740813 0.784446 O\n0.732678 0.261463 0.761461 O\n0.267322 0.738539 0.238538 O\n0.737371 0.259190 0.215553 O\n0.290247 0.261463 0.761461 O\n0.262629 0.284448 0.240810 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.926992230142491,
"density_atomic": 0.11000624782490469,
"volume": 127.26549879497384,
"volume_molar": 5.474362483106735,
"formula_full": "Li2 Co4 O8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5527294,
"spacegroup": 74
},
{
"id": "jvasp-43110",
"created_at": "2022-09-04T14:36:11.778356Z",
"updated_at": "2022-09-04T14:36:11.778380Z",
"structure_string": "Li2 Mn3 Co1 O8\n1.0\n5.772030 0.016363 0.011571\n2.900186 4.990544 0.011571\n2.900186 1.674422 4.701272\nLi Mn Co O\n2 3 1 8\ndirect\n0.118754 0.118754 0.118754 Li\n0.498395 0.498393 0.498394 Li\n0.005433 0.499082 0.499082 Mn\n0.499083 0.005431 0.499082 Mn\n0.499083 0.499082 0.005432 Mn\n0.880683 0.880680 0.880681 Co\n0.261301 0.261300 0.261300 O\n0.251632 0.251630 0.712125 O\n0.251632 0.712124 0.251631 O\n0.712126 0.251630 0.251631 O\n0.283782 0.747870 0.747870 O\n0.747872 0.283780 0.747870 O\n0.747872 0.747869 0.283780 O\n0.742366 0.742363 0.742363 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.498048834166726,
"density_atomic": 0.10372125887640436,
"volume": 134.9771507949261,
"volume_molar": 5.8060814390770785,
"formula_full": "Li2 Mn3 Co1 O8",
"formula_reduced": "Li2Mn3CoO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.104182187438424,
"spacegroup": 160
},
{
"id": "jvasp-86557",
"created_at": "2022-09-04T14:36:13.941360Z",
"updated_at": "2022-09-04T14:36:13.941388Z",
"structure_string": "Cu2 Bi4 O8\n1.0\n4.997491 0.000000 2.421234\n2.498746 6.249206 1.210616\n-0.225984 -0.000000 6.834533\nCu Bi O\n2 4 8\ndirect\n0.680039 -0.000000 -0.000000 Cu\n0.180039 -0.000000 -0.000000 Cu\n0.656289 0.500007 0.164237 Bi\n0.820527 0.835763 0.500006 Bi\n0.156296 0.164238 0.499993 Bi\n0.320533 0.499994 0.835762 Bi\n0.763771 0.091572 0.704284 O\n0.355342 0.908436 0.704273 O\n0.559628 0.908429 0.295715 O\n0.468055 0.295716 0.091572 O\n0.059616 0.295726 0.908435 O\n0.968050 0.091565 0.295726 O\n0.855344 0.704285 0.908427 O\n0.263777 0.704274 0.091565 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 8.353904923551362,
"density_atomic": 0.0645565351147822,
"volume": 216.86417920521683,
"volume_molar": 9.328475806969147,
"formula_full": "Cu2 Bi4 O8",
"formula_reduced": "Cu(BiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6405704357142854,
"spacegroup": 108
}
]
}