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{
"id": "jvasp-117139",
"created_at": "2022-09-04T14:38:48.664421Z",
"updated_at": "2022-09-04T14:38:48.664439Z",
"structure_string": "Nb6 B4 Ru10\n1.0\n9.483391 0.000000 0.000000\n0.000000 9.483391 0.000000\n-0.000000 0.000000 3.013058\nNb B Ru\n6 4 10\ndirect\n0.823323 0.676677 -0.000000 Nb\n0.176677 0.323323 -0.000000 Nb\n0.323323 0.823323 -0.000000 Nb\n0.676677 0.176677 -0.000000 Nb\n0.500000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.121198 0.621198 -0.000000 B\n0.878802 0.378802 -0.000000 B\n0.621198 0.878802 -0.000000 B\n0.378802 0.121198 -0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.570976 0.719134 0.500000 Ru\n0.429024 0.280866 0.500000 Ru\n0.070976 0.780866 0.500000 Ru\n0.929024 0.219134 0.500000 Ru\n0.280866 0.570976 0.500000 Ru\n0.719134 0.429024 0.500000 Ru\n0.219134 0.070976 0.500000 Ru\n0.780866 0.929024 0.500000 Ru\n-0.000000 0.500000 0.500000 Ru\n",
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{
"id": "jvasp-117137",
"created_at": "2022-09-04T14:38:48.234641Z",
"updated_at": "2022-09-04T14:38:48.234672Z",
"structure_string": "Zr10 Sn6 As2\n1.0\n8.676947 0.000000 0.000000\n-4.338474 7.514456 0.000000\n-0.000000 -0.000000 5.966412\nZr Sn As\n10 6 2\ndirect\n0.666667 0.333334 -0.000000 Zr\n0.000001 0.738058 0.250000 Zr\n0.261942 0.261942 0.250000 Zr\n0.000000 0.261942 0.750000 Zr\n0.261942 -0.000000 0.750000 Zr\n0.738058 -0.000000 0.250000 Zr\n0.666667 0.333334 0.500000 Zr\n0.333334 0.666667 0.500000 Zr\n0.333334 0.666667 -0.000000 Zr\n0.738059 0.738058 0.750000 Zr\n0.394819 0.394819 0.750000 Sn\n0.605182 -0.000000 0.750000 Sn\n0.000000 0.605182 0.750000 Sn\n0.605182 0.605182 0.250000 Sn\n0.394819 -0.000000 0.250000 Sn\n0.000000 0.394819 0.250000 Sn\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.500000 As\n",
"nsites": 18,
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"elements": [
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"volume": 389.02519588084937,
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{
"id": "jvasp-117136",
"created_at": "2022-09-04T14:38:49.569575Z",
"updated_at": "2022-09-04T14:38:49.569591Z",
"structure_string": "Na4 B4 H16\n1.0\n4.242907 0.000000 0.000000\n0.000000 6.974131 0.000000\n-0.000000 0.000000 7.336502\nNa B H\n4 4 16\ndirect\n0.250000 0.251048 0.520191 Na\n0.250000 0.248952 0.020191 Na\n0.750001 0.748952 0.479809 Na\n0.750001 0.751048 0.979809 Na\n0.250000 0.942020 0.766858 B\n0.250000 0.557979 0.266858 B\n0.750001 0.057979 0.233142 B\n0.750001 0.442020 0.733142 B\n0.513751 -0.031764 0.191432 H\n0.986250 0.531763 0.691432 H\n0.986250 -0.031764 0.191432 H\n0.513751 0.531763 0.691432 H\n0.486250 0.031764 0.808568 H\n0.013751 0.468236 0.308568 H\n0.250000 0.916380 0.600638 H\n0.750001 0.286587 0.657516 H\n0.750001 0.083620 0.399362 H\n0.750001 0.416380 0.899362 H\n0.486250 0.468236 0.308568 H\n0.750001 0.213412 0.157517 H\n0.250000 0.713412 0.342483 H\n0.250000 0.786587 0.842483 H\n0.250000 0.583620 0.100638 H\n0.013751 0.031764 0.808568 H\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.11055250510172712,
"volume": 217.09141713175939,
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"formula_full": "Na4 B4 H16",
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"spacegroup": 62
},
{
"id": "jvasp-117135",
"created_at": "2022-09-04T14:38:48.601790Z",
"updated_at": "2022-09-04T14:38:48.601815Z",
"structure_string": "Re2 Cl5 O4\n1.0\n5.093123 -0.221889 -2.184530\n-0.940923 5.651314 -1.650371\n-0.730905 0.062338 8.674989\nRe Cl O\n2 5 4\ndirect\n0.969734 0.461405 0.437850 Re\n0.903692 -0.002188 -0.001246 Re\n0.249384 -0.033826 0.272382 Cl\n0.519034 0.109850 0.799428 Cl\n0.597521 0.725630 0.006962 Cl\n0.177187 0.362613 0.071934 Cl\n-0.096257 0.296987 0.619407 Cl\n0.833158 0.711150 0.433318 O\n0.323054 0.543432 0.519168 O\n0.806049 0.256019 0.214064 O\n-0.019663 0.825422 0.847630 O\n",
"nsites": 11,
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"elements": [
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"density_atomic": 0.045978793211762944,
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"spacegroup": 1
},
{
"id": "jvasp-117134",
"created_at": "2022-09-04T14:38:50.838304Z",
"updated_at": "2022-09-04T14:38:50.838330Z",
"structure_string": "La6 Mn2 O14\n1.0\n5.311074 0.000000 0.000000\n-0.000000 5.328689 1.464310\n-0.000000 0.047274 10.546288\nLa Mn O\n6 2 14\ndirect\n0.239139 0.403569 0.140203 La\n0.245434 0.063541 0.855088 La\n0.234509 0.241622 0.500280 La\n0.739139 0.596431 0.859797 La\n0.745434 0.936459 0.144912 La\n0.734509 0.758378 0.499720 La\n0.236997 0.648713 0.676073 Mn\n0.736996 0.351287 0.323927 Mn\n0.735530 0.308497 0.495145 O\n0.484953 0.418705 0.709134 O\n0.499837 0.103907 0.326536 O\n0.477283 0.900589 0.668195 O\n0.497267 0.589544 0.291831 O\n0.219654 0.024558 0.075865 O\n-0.000163 0.896092 0.673464 O\n0.235530 0.691503 0.504855 O\n0.977283 0.099410 0.331805 O\n0.739361 0.406401 0.099494 O\n0.997267 0.410456 0.708169 O\n0.984952 0.581294 0.290866 O\n0.239362 0.593598 0.900507 O\n0.719653 0.975441 0.924135 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "La-Mn-O",
"density": 6.502265623802251,
"density_atomic": 0.07379987308474015,
"volume": 298.10349368404286,
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"formula_full": "La6 Mn2 O14",
"formula_reduced": "La3MnO7",
"formula_anonymous": "AB3C7",
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"spacegroup": 4
},
{
"id": "jvasp-117133",
"created_at": "2022-09-04T14:38:46.328056Z",
"updated_at": "2022-09-04T14:38:46.328074Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n4.975504 0.035632 2.907328\n1.685363 4.681502 2.907328\n0.050315 0.035632 5.762435\nLi Mn Fe O\n2 3 1 8\ndirect\n0.878782 0.878783 0.878787 Li\n0.503539 0.503539 0.503541 Li\n0.993390 0.501007 0.501010 Mn\n0.501007 0.993390 0.501010 Mn\n0.501007 0.501007 0.993394 Mn\n0.119168 0.119168 0.119168 Fe\n0.738561 0.738562 0.738565 O\n0.748864 0.748864 0.285272 O\n0.748864 0.285270 0.748867 O\n0.285270 0.748864 0.748867 O\n0.728440 0.249018 0.249020 O\n0.249018 0.728440 0.249020 O\n0.249018 0.249018 0.728442 O\n0.255059 0.255059 0.255060 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.531233226991242,
"density_atomic": 0.10537651087101237,
"volume": 132.85693257709872,
"volume_molar": 5.714879635150843,
"formula_full": "Li2 Mn3 Fe1 O8",
"formula_reduced": "Li2Mn3FeO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-117129",
"created_at": "2022-09-04T14:38:48.671322Z",
"updated_at": "2022-09-04T14:38:48.671348Z",
"structure_string": "Li1 Cr1 P2 S7\n1.0\n6.383617 0.089057 0.886153\n-0.894540 6.321257 0.886153\n0.056623 0.066126 6.260678\nLi Cr P S\n1 1 2 7\ndirect\n0.750280 0.249721 0.500000 Li\n0.516388 0.483613 -0.000001 Cr\n0.965044 0.627990 0.075642 P\n0.372011 0.034958 0.924357 P\n0.878241 0.506935 0.813110 S\n0.516267 0.822882 0.765681 S\n0.684376 0.603152 0.285804 S\n0.034620 0.965381 -0.000001 S\n0.396848 0.315625 0.714195 S\n0.177119 0.483733 0.234318 S\n0.493067 0.121760 0.186889 S\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Cr-Li-P-S",
"density": 2.2720474442056737,
"density_atomic": 0.04358274415636286,
"volume": 252.39346931746738,
"volume_molar": 13.817718173950269,
"formula_full": "Li1 Cr1 P2 S7",
"formula_reduced": "LiCrP2S7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 5
},
{
"id": "jvasp-117128",
"created_at": "2022-09-04T14:38:46.311535Z",
"updated_at": "2022-09-04T14:38:46.311555Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.744310 -0.020120 -1.605130\n-0.355502 5.571451 -1.053197\n-0.008434 -0.016689 7.512637\nLi Mn Co O\n7 4 1 12\ndirect\n0.489652 0.248967 0.991847 Li\n0.508976 0.580757 0.335625 Li\n0.493450 0.748936 0.997815 Li\n0.516322 0.091269 0.345391 Li\n0.500170 0.930416 0.667512 Li\n0.492625 0.401631 0.663580 Li\n-0.000244 0.167977 0.664315 Li\n0.999480 0.002137 -0.004021 Mn\n0.995631 0.664320 0.666012 Mn\n-0.001972 0.495744 0.994178 Mn\n0.004362 0.838139 0.341332 Mn\n0.002513 0.332458 0.336165 Co\n0.227412 0.946886 0.835479 O\n0.221901 0.289830 0.157244 O\n0.229169 0.470052 0.835224 O\n0.220917 0.788185 0.159927 O\n0.223520 0.624051 0.495713 O\n0.232423 0.116180 0.483160 O\n0.782076 0.546251 0.172656 O\n0.770877 0.863960 0.497844 O\n0.781414 0.041643 0.174541 O\n0.773620 0.389335 0.502088 O\n0.765383 0.211354 0.849309 O\n0.770338 0.709518 0.837071 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.347012156105131,
"density_atomic": 0.1209939908573743,
"volume": 198.35695830787827,
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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},
{
"id": "jvasp-117127",
"created_at": "2022-09-04T14:38:48.150033Z",
"updated_at": "2022-09-04T14:38:48.150059Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.688860 0.000344 3.513959\n6.087900 2.770978 3.513959\n-0.012024 -0.002608 12.443362\nLi Mn Co O\n8 2 4 14\ndirect\n0.000001 -0.000000 0.500000 Li\n0.296058 0.296058 0.058961 Li\n0.573907 0.573904 0.646207 Li\n0.426095 0.426094 0.353793 Li\n0.703944 0.703941 0.941039 Li\n0.871898 0.871896 0.186324 Li\n0.128104 0.128102 0.813676 Li\n0.500000 0.500000 0.000000 Li\n0.356440 0.356438 0.715490 Mn\n0.643562 0.643560 0.284510 Mn\n0.784216 0.784213 0.572530 Co\n0.068331 0.068331 0.142717 Co\n0.931671 0.931668 0.857283 Co\n0.215786 0.215785 0.427470 Co\n0.893558 0.893557 0.021457 O\n0.955763 0.955760 0.681959 O\n0.241571 0.241570 0.258339 O\n0.526226 0.526224 0.822046 O\n0.382208 0.382207 0.546491 O\n0.667533 0.667532 0.121797 O\n0.809292 0.809290 0.406841 O\n0.106444 0.106442 0.978543 O\n0.044239 0.044239 0.318041 O\n0.332469 0.332466 0.878203 O\n0.617794 0.617792 0.453509 O\n0.473776 0.473775 0.177954 O\n0.758431 0.758429 0.741661 O\n0.190710 0.190709 0.593159 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density_atomic": 0.12135380894782578,
"volume": 230.73029386360813,
"volume_molar": 4.962465383010044,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.557236681527094,
"spacegroup": 12
},
{
"id": "jvasp-117126",
"created_at": "2022-09-04T14:38:50.780919Z",
"updated_at": "2022-09-04T14:38:50.780953Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.721282 -0.033527 3.954861\n8.269782 2.769945 3.954861\n0.087032 0.014017 9.478349\nLi Mn Co O\n8 2 4 14\ndirect\n0.500001 0.499999 -0.000000 Li\n0.210717 0.210716 0.150777 Li\n0.934005 0.934001 0.292505 Li\n0.627871 0.627869 0.439131 Li\n0.372130 0.372129 0.560869 Li\n0.065996 0.065997 0.707495 Li\n0.789284 0.789282 0.849223 Li\n-0.000001 0.000001 0.500000 Li\n0.143711 0.143713 0.929042 Mn\n0.856290 0.856285 0.070958 Mn\n0.714396 0.714394 0.641789 Co\n0.429826 0.429826 0.780742 Co\n0.570175 0.570173 0.219258 Co\n0.285605 0.285605 0.358211 Co\n0.955951 0.955948 0.897335 O\n0.613911 0.613910 0.825782 O\n0.324948 0.324949 0.970937 O\n0.044050 0.044050 0.102665 O\n0.756950 0.756947 0.251980 O\n0.470410 0.470408 0.377861 O\n0.187855 0.187855 0.537398 O\n0.896363 0.896360 0.691887 O\n0.386089 0.386088 0.174218 O\n0.103638 0.103638 0.308113 O\n0.812146 0.812143 0.462602 O\n0.529591 0.529590 0.622139 O\n0.243051 0.243052 0.748020 O\n0.675053 0.675049 0.029063 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.501305311994116,
"density_atomic": 0.12141661659628102,
"volume": 230.6109393008538,
"volume_molar": 4.959898347376991,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.557191681527094,
"spacegroup": 12
},
{
"id": "jvasp-117125",
"created_at": "2022-09-04T14:38:50.765865Z",
"updated_at": "2022-09-04T14:38:50.765891Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.866194 -0.007824 1.047812\n1.432878 5.361012 1.051533\n0.019596 -0.060456 7.499927\nLi Mn Co O\n7 2 3 12\ndirect\n0.500628 0.651944 0.848802 Li\n0.507168 0.825974 0.158784 Li\n0.499373 0.348055 0.151198 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.492833 0.174026 0.841216 Li\n0.000000 0.500000 -0.000000 Li\n-0.002234 0.827077 0.674589 Mn\n0.002235 0.172922 0.325411 Mn\n-0.003085 0.333695 0.668793 Co\n0.003087 0.666303 0.331207 Co\n0.000000 0.000000 0.000000 Co\n0.218909 0.006938 0.753459 O\n0.779409 0.660967 0.582062 O\n0.769598 0.842191 0.905113 O\n0.773330 0.318550 0.907519 O\n0.770577 0.489505 0.261360 O\n0.781091 -0.006938 0.246541 O\n0.776752 0.156553 0.577675 O\n0.226671 0.681450 0.092480 O\n0.223248 0.843447 0.422325 O\n0.220592 0.339033 0.417938 O\n0.229423 0.510495 0.738640 O\n0.230402 0.157809 0.094887 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.470437708020523,
"density_atomic": 0.12254372958375781,
"volume": 195.84845411120088,
"volume_molar": 4.914278992858551,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 2
},
{
"id": "jvasp-117124",
"created_at": "2022-09-04T14:38:48.066486Z",
"updated_at": "2022-09-04T14:38:48.066514Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.842634 -0.004521 0.019026\n-1.404443 6.064942 -1.180153\n-0.064321 0.010154 9.558238\nLi Mn Co O\n6 2 2 10\ndirect\n0.098079 0.196061 0.304047 Li\n0.909015 0.817604 0.701566 Li\n0.508251 0.016197 0.513670 Li\n0.286954 0.573471 0.891061 Li\n0.699849 0.399844 0.091305 Li\n0.599368 0.198470 0.793240 Li\n0.003101 0.006455 0.995533 Mn\n0.801682 0.603487 0.400945 Mn\n0.199000 0.397610 0.605695 Co\n0.398251 0.796979 0.199120 Co\n0.858534 0.717617 0.064239 O\n0.538605 0.077482 0.140938 O\n0.342277 0.684389 0.536385 O\n0.939691 0.879914 0.336113 O\n0.747538 0.494660 0.731898 O\n0.139964 0.280086 0.958296 O\n0.662499 0.324646 0.459467 O\n0.451259 0.902794 0.868995 O\n0.058214 0.116106 0.645007 O\n0.257867 0.516119 0.262486 O\n",
"nsites": 20,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.327331964393376,
"density_atomic": 0.12138269923742546,
"volume": 164.7681269707131,
"volume_molar": 4.961284266895933,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.404603564137931,
"spacegroup": 8
}
]
}