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{
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"results": [
{
"id": "jvasp-44230",
"created_at": "2022-09-04T14:38:11.264995Z",
"updated_at": "2022-09-04T14:38:11.265027Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.572881 0.010811 0.025174\n0.209724 5.459338 0.073303\n0.179182 0.614803 7.469915\nMn O F\n6 8 4\ndirect\n0.486262 0.508086 0.994291 Mn\n0.500668 0.825881 0.661828 Mn\n0.508794 0.184502 0.353435 Mn\n-0.000524 0.333167 0.672818 Mn\n0.976209 0.655910 0.319520 Mn\n0.023964 0.990953 -0.001370 Mn\n0.185843 0.281388 0.897982 O\n0.298154 0.788042 0.889846 O\n0.304513 0.464611 0.228869 O\n0.303484 0.130879 0.569384 O\n0.688169 0.533266 0.769568 O\n0.810623 0.710898 0.102716 O\n0.805627 0.378787 0.437163 O\n0.707995 0.879858 0.436611 O\n0.198754 0.638700 0.550859 F\n0.783886 0.026379 0.769874 F\n0.702881 0.201819 0.104435 F\n0.214683 0.966872 0.242164 F\n",
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{
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"created_at": "2022-09-04T14:38:01.672980Z",
"updated_at": "2022-09-04T14:38:01.673007Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.588954 0.011399 -0.007690\n0.189737 5.451014 0.060524\n0.225130 0.560639 7.449975\nMn O F\n6 8 4\ndirect\n0.505260 0.496805 0.985988 Mn\n0.491736 0.829318 0.670409 Mn\n0.531697 0.169217 0.344221 Mn\n0.009777 0.331539 0.670180 Mn\n0.955754 0.663983 0.324728 Mn\n0.003820 0.005435 0.004234 Mn\n0.187219 0.288527 0.898143 O\n0.300223 0.789671 0.898243 O\n0.314626 0.131377 0.567656 O\n0.700177 0.869103 0.439501 O\n0.692903 0.208859 0.102805 O\n0.802840 0.709332 0.104055 O\n0.812986 0.373857 0.434701 O\n0.691000 0.531505 0.764472 O\n0.196669 0.642365 0.549209 F\n0.795812 0.021551 0.765300 F\n0.300603 0.471870 0.230254 F\n0.206900 0.965682 0.245901 F\n",
"nsites": 18,
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"elements": [
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"density": 4.758972037911586,
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"volume": 186.19399431970123,
"volume_molar": 6.229369124777119,
"formula_full": "Mn6 O8 F4",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 1
},
{
"id": "jvasp-85032",
"created_at": "2022-09-04T14:37:08.590605Z",
"updated_at": "2022-09-04T14:37:08.590624Z",
"structure_string": "Be2 Ru1 Rh1\n1.0\n-9.271296 1.799099 -1.367441\n-6.673153 0.075316 1.024293\n-5.741130 3.448164 -0.857599\nBe Ru Rh\n2 1 1\ndirect\n0.748072 0.000836 0.000834 Be\n0.251928 -0.000835 -0.000833 Be\n-0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Ru",
"Rh"
],
"chemical_system": "Be-Rh-Ru",
"density": 8.505304766195396,
"density_atomic": 0.09228860162982469,
"volume": 43.34229719986709,
"volume_molar": 6.525335364983837,
"formula_full": "Be2 Ru1 Rh1",
"formula_reduced": "Be2RuRh",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.678631425,
"spacegroup": 225
},
{
"id": "jvasp-103535",
"created_at": "2022-09-04T14:38:40.142404Z",
"updated_at": "2022-09-04T14:38:40.142435Z",
"structure_string": "Ba2 Co1 N2\n1.0\n3.924702 0.000000 -1.196724\n-0.365095 3.907473 -1.197343\n-0.001637 -0.000663 7.028601\nBa Co N\n2 1 2\ndirect\n0.857993 0.857992 0.215986 Ba\n0.142007 0.142007 0.784015 Ba\n0.500000 0.500000 0.500000 Co\n0.365384 0.365383 0.230767 N\n0.634617 0.634617 0.769234 N\n",
"nsites": 5,
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"elements": [
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"Co",
"N"
],
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"density": 5.571231906597837,
"density_atomic": 0.04639199053271713,
"volume": 107.77722496028358,
"volume_molar": 12.98099238866026,
"formula_full": "Ba2 Co1 N2",
"formula_reduced": "Ba2CoN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-18711",
"created_at": "2022-09-04T14:36:22.536223Z",
"updated_at": "2022-09-04T14:36:22.536258Z",
"structure_string": "Ti6 Ga2\n1.0\n2.831162 -4.903716 0.000000\n2.831162 4.903716 -0.000000\n0.000000 0.000000 4.644693\nTi Ga\n6 2\ndirect\n0.660159 0.830079 0.749999 Ti\n0.830079 0.660159 0.250000 Ti\n0.339841 0.169920 0.250000 Ti\n0.169920 0.339841 0.749999 Ti\n0.169920 0.830079 0.749999 Ti\n0.830079 0.169920 0.250000 Ti\n0.666667 0.333333 0.749999 Ga\n0.333333 0.666667 0.250000 Ga\n",
"nsites": 8,
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"elements": [
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"Ga"
],
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"density": 5.493406938107013,
"density_atomic": 0.06203159484103709,
"volume": 128.96653746370532,
"volume_molar": 9.708183024203086,
"formula_full": "Ti6 Ga2",
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"spacegroup": 194
},
{
"id": "jvasp-15934",
"created_at": "2022-09-04T14:38:19.993347Z",
"updated_at": "2022-09-04T14:38:19.993375Z",
"structure_string": "Y2 Ge1 Rh3\n1.0\n4.683862 0.003675 2.065369\n1.347938 4.485715 2.065369\n0.004938 0.003675 5.119012\nY Ge Rh\n2 1 3\ndirect\n0.628937 0.628934 0.628937 Y\n0.371064 0.371063 0.371064 Y\n0.000000 0.000000 0.000000 Ge\n0.000000 -0.000001 0.500000 Rh\n0.000000 0.499999 0.000000 Rh\n0.500000 -0.000001 0.000000 Rh\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.6409011987692,
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"volume": 107.45645848058761,
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"formula_full": "Y2 Ge1 Rh3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 166
},
{
"id": "jvasp-26415",
"created_at": "2022-09-04T14:37:42.276127Z",
"updated_at": "2022-09-04T14:37:42.276144Z",
"structure_string": "Pr2 Ti2 S2 O5\n1.0\n3.829217 0.000000 -0.634570\n-0.105159 3.827738 -0.634564\n0.027592 0.028379 12.037211\nPr Ti S O\n2 2 2 5\ndirect\n0.665715 0.665716 0.331431 Pr\n0.334285 0.334285 0.668570 Pr\n0.077188 0.077188 0.154377 Ti\n0.922812 0.922813 0.845624 Ti\n0.796362 0.796363 0.592725 S\n0.203638 0.203638 0.407275 S\n0.595982 0.095982 0.191963 O\n0.404018 0.904019 0.808038 O\n-0.000000 -0.000000 0.000000 O\n0.904018 0.404019 0.808037 O\n0.095981 0.595982 0.191963 O\n",
"nsites": 11,
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"elements": [
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"Ti",
"S",
"O"
],
"chemical_system": "O-Pr-S-Ti",
"density": 4.906060573481147,
"density_atomic": 0.06229818394448798,
"volume": 176.5701550754957,
"volume_molar": 9.666639344360576,
"formula_full": "Pr2 Ti2 S2 O5",
"formula_reduced": "Pr2Ti2S2O5",
"formula_anonymous": "A2B2C2D5",
"energy_above_hull": 2.6790085333333336,
"spacegroup": 139
},
{
"id": "jvasp-42519",
"created_at": "2022-09-04T14:37:51.377380Z",
"updated_at": "2022-09-04T14:37:51.377413Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.574142 -0.000000 0.000000\n0.000000 4.574142 0.000000\n0.000000 0.000000 9.021535\nMn O F\n6 8 4\ndirect\n0.000000 0.000000 0.183143 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.816857 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.316857 Mn\n0.500000 0.500000 0.683144 Mn\n0.803920 0.196080 0.664357 O\n0.803920 0.196080 0.335644 O\n0.696080 0.696080 0.835644 O\n0.696080 0.696080 0.164356 O\n0.303920 0.303920 0.164356 O\n0.196080 0.803920 0.664357 O\n0.196080 0.803920 0.335644 O\n0.303920 0.303920 0.835644 O\n0.685291 0.685291 0.500000 F\n0.185291 0.814708 0.000000 F\n0.314709 0.314709 0.500000 F\n0.814708 0.185291 0.000000 F\n",
"nsites": 18,
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"elements": [
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"density": 4.694389252849326,
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"formula_full": "Mn6 O8 F4",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 136
},
{
"id": "jvasp-112520",
"created_at": "2022-09-04T14:38:41.595143Z",
"updated_at": "2022-09-04T14:38:41.595169Z",
"structure_string": "Si5 H8 Cl4\n1.0\n7.116505 -0.022838 -1.661057\n-4.484552 5.525753 -1.661057\n0.010923 0.022838 7.307779\nSi H Cl\n5 8 4\ndirect\n0.250000 0.750000 0.499999 Si\n0.850074 0.613597 0.374220 Si\n0.239377 0.475854 0.625779 Si\n0.386402 0.760622 0.236476 Si\n0.524146 0.149925 0.763523 Si\n0.664844 0.327311 0.685347 H\n0.641964 0.979496 0.314651 H\n0.020503 0.335156 0.662468 H\n0.672688 0.358035 0.337531 H\n0.408555 0.221976 0.870872 H\n0.351103 0.537683 0.129127 H\n0.462316 0.591445 0.813421 H\n0.778023 0.648896 0.186578 H\n0.823764 0.814527 0.607711 Cl\n0.206816 0.216052 0.392288 Cl\n0.185472 0.793184 0.009237 Cl\n0.783947 0.176235 0.990762 Cl\n",
"nsites": 17,
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"elements": [
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"H",
"Cl"
],
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"density": 1.6786919412831929,
"density_atomic": 0.05919966861930555,
"volume": 287.16376960353705,
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"formula_full": "Si5 H8 Cl4",
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"formula_anonymous": "A4B5C8",
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},
{
"id": "jvasp-13303",
"created_at": "2022-09-04T14:37:04.185513Z",
"updated_at": "2022-09-04T14:37:04.185535Z",
"structure_string": "Fe4 Ni2 O8\n1.0\n5.031116 -0.056614 2.903440\n1.649982 4.666854 2.857853\n-0.001106 -0.056614 5.808794\nFe Ni O\n4 2 8\ndirect\n0.993782 0.006219 0.993781 Fe\n0.256217 0.243783 0.256217 Fe\n0.625000 0.125001 0.624999 Fe\n0.624999 0.625001 0.624999 Fe\n0.124999 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.392319 0.368849 0.392319 O\n0.393820 0.379065 0.848049 O\n0.392319 0.846512 0.392319 O\n0.848050 0.379065 0.393820 O\n0.401949 0.870936 0.856179 O\n0.857680 0.403489 0.857680 O\n0.856179 0.870936 0.401949 O\n0.857680 0.881152 0.857680 O\n",
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"density_atomic": 0.1018270300565771,
"volume": 137.48805196637204,
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"spacegroup": 74
},
{
"id": "jvasp-89762",
"created_at": "2022-09-04T14:36:15.044894Z",
"updated_at": "2022-09-04T14:36:15.044928Z",
"structure_string": "Li2 Mg8 H26 Os4\n1.0\n4.719351 0.000000 -0.000000\n-2.359676 4.087066 -0.000000\n0.000000 -0.000000 18.376377\nLi Mg H Os\n2 8 26 4\ndirect\n0.333322 0.666644 0.250000 Li\n0.666678 0.333356 0.750000 Li\n-0.000001 -0.000001 0.350255 Mg\n0.000001 0.000001 0.649745 Mg\n0.000001 0.000001 0.850255 Mg\n-0.000001 -0.000001 0.149745 Mg\n0.333335 0.666670 0.947444 Mg\n0.666665 0.333331 0.052556 Mg\n0.666665 0.333331 0.447444 Mg\n0.333335 0.666670 0.552556 Mg\n0.500006 0.000012 0.161625 H\n-0.000024 0.499986 0.161624 H\n0.500010 0.499986 0.338376 H\n0.500006 0.000012 0.338375 H\n-0.000024 0.499986 0.338376 H\n0.499990 0.500015 0.661624 H\n0.333332 0.666666 0.394997 H\n0.000024 0.500015 0.661624 H\n0.000005 0.000010 0.250000 H\n-0.000005 -0.000010 0.750000 H\n0.500010 0.499986 0.161624 H\n0.666667 0.333335 0.605003 H\n0.499994 -0.000012 0.661625 H\n0.000024 0.500015 0.838376 H\n0.163733 0.836265 0.051208 H\n0.499990 0.500015 0.838376 H\n0.672531 0.836265 0.051208 H\n0.163734 0.327468 0.051208 H\n0.666667 0.333335 0.894997 H\n0.327468 0.163736 0.948792 H\n0.836266 0.672533 0.948793 H\n0.836266 0.163736 0.948792 H\n0.327468 0.163736 0.551208 H\n0.836266 0.672533 0.551208 H\n0.836266 0.163736 0.551208 H\n0.672531 0.836265 0.448792 H\n0.163734 0.327468 0.448793 Os\n0.163733 0.836265 0.448792 Os\n0.499994 -0.000012 0.838375 Os\n0.333332 0.666666 0.105003 Os\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.663522170569349,
"density_atomic": 0.11285119682644626,
"volume": 354.44905437304277,
"volume_molar": 5.336355244208393,
"formula_full": "Li2 Mg8 H26 Os4",
"formula_reduced": "LiMg4H13Os2",
"formula_anonymous": "AB2C4D13",
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"spacegroup": 1
},
{
"id": "jvasp-39945",
"created_at": "2022-09-04T14:37:50.448089Z",
"updated_at": "2022-09-04T14:37:50.448113Z",
"structure_string": "Al2 Fe1 Ir1\n1.0\n0.000007 2.952519 2.952493\n2.952521 -0.000015 2.952515\n2.952507 2.952528 -0.000002\nAl Fe Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Al\n-0.000000 0.000002 1.000000 Al\n0.249999 0.250000 0.250003 Fe\n0.749998 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.742839476022976,
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"volume": 51.47620886269626,
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"formula_full": "Al2 Fe1 Ir1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}