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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density_atomic&page=277",
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"results": [
{
"id": "jvasp-42621",
"created_at": "2022-09-04T14:37:29.533382Z",
"updated_at": "2022-09-04T14:37:29.533409Z",
"structure_string": "Li4 V3 Cr3 O12\n1.0\n5.073274 -0.004601 0.020441\n1.726125 5.636195 -0.019073\n1.645307 1.125655 7.449423\nLi V Cr O\n4 3 3 12\ndirect\n0.498896 0.834105 0.166936 Li\n0.501105 0.165895 0.833064 Li\n0.006421 0.666511 0.335744 Li\n0.993580 0.333489 0.664256 Li\n0.005966 0.829655 0.673115 V\n0.000000 0.500000 0.000000 V\n0.994035 0.170345 0.326885 V\n0.492511 0.668211 0.831923 Cr\n0.507490 0.331789 0.168077 Cr\n0.500000 -0.000000 0.500000 Cr\n0.250719 0.309488 0.403548 O\n0.264012 0.637612 0.077130 O\n0.768412 0.137379 0.577178 O\n0.762951 0.488552 0.237917 O\n0.237049 0.511448 0.762083 O\n0.747430 0.811959 0.907491 O\n0.735989 0.362389 0.922870 O\n0.749282 0.690512 0.596452 O\n0.261106 0.984346 0.736264 O\n0.738894 0.015654 0.263736 O\n0.231588 0.862621 0.422822 O\n0.252571 0.188041 0.092509 O\n",
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"elements": [
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],
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"formula_full": "Li4 V3 Cr3 O12",
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"formula_anonymous": "A3B3C4D12",
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{
"id": "jvasp-39825",
"created_at": "2022-09-04T14:37:27.334876Z",
"updated_at": "2022-09-04T14:37:27.334888Z",
"structure_string": "Be1 Co2 Si1\n1.0\n0.000000 2.685432 2.685432\n2.685432 0.000000 2.685432\n2.685432 2.685432 -0.000000\nBe Co Si\n1 2 1\ndirect\n0.250001 0.250001 0.250001 Be\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.750000 0.750000 0.750000 Si\n",
"nsites": 4,
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"Si"
],
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"volume": 38.732227567873885,
"volume_molar": 5.831273159052225,
"formula_full": "Be1 Co2 Si1",
"formula_reduced": "BeCo2Si",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-51025",
"created_at": "2022-09-04T14:38:03.352956Z",
"updated_at": "2022-09-04T14:38:03.352992Z",
"structure_string": "Na4 H4 O4\n1.0\n3.147959 -0.000013 -0.002792\n0.000438 5.967959 -0.001891\n0.005769 0.002104 6.185094\nNa H O\n4 4 4\ndirect\n0.341385 0.749994 0.501234 Na\n0.658628 0.250002 0.001233 Na\n0.658622 0.250002 0.501232 Na\n0.341366 0.750003 0.001233 Na\n0.051055 0.481420 0.251227 H\n0.948946 0.518580 0.751227 H\n0.051045 0.018575 0.751217 H\n0.948955 0.981425 0.251240 H\n0.791175 0.571600 0.251227 O\n0.208827 0.428400 0.751236 O\n0.791183 0.928404 0.751227 O\n0.208820 0.071597 0.251232 O\n",
"nsites": 12,
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"elements": [
"Na",
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],
"chemical_system": "H-Na-O",
"density": 2.2863150998839754,
"density_atomic": 0.10327129839498886,
"volume": 116.19879082088009,
"volume_molar": 5.831378953876133,
"formula_full": "Na4 H4 O4",
"formula_reduced": "NaHO",
"formula_anonymous": "ABC",
"energy_above_hull": 0.7909075000000001,
"spacegroup": 57
},
{
"id": "jvasp-43070",
"created_at": "2022-09-04T14:38:06.733052Z",
"updated_at": "2022-09-04T14:38:06.733076Z",
"structure_string": "Li4 Mn2 F8\n1.0\n2.933193 0.000000 0.000000\n-1.466596 4.748175 0.000000\n0.000000 -0.000000 9.733823\nLi Mn F\n4 2 8\ndirect\n0.374542 0.749087 0.438113 Li\n0.374542 0.749087 0.061887 Li\n0.625457 0.250914 0.561887 Li\n0.625457 0.250914 0.938113 Li\n0.119499 0.238999 0.250000 Mn\n0.880499 0.761002 0.750000 Mn\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.458215 0.916436 0.250000 F\n0.276855 0.553713 0.617227 F\n0.276855 0.553713 0.882772 F\n0.541783 0.083565 0.750000 F\n0.723143 0.446288 0.117227 F\n0.723143 0.446288 0.382772 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.547625883098554,
"density_atomic": 0.10327072690967751,
"volume": 135.56600615627175,
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"formula_full": "Li4 Mn2 F8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4199054816256155,
"spacegroup": 63
},
{
"id": "jvasp-42344",
"created_at": "2022-09-04T14:36:13.994385Z",
"updated_at": "2022-09-04T14:36:13.994413Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.390630 0.011690 -0.017129\n-0.073122 5.413798 -0.001085\n-0.047671 -0.007978 9.776934\nMn O F\n8 13 3\ndirect\n0.997085 0.158080 0.372752 Mn\n0.010081 0.857130 0.625055 Mn\n0.003832 0.155498 0.874498 Mn\n0.982400 0.863510 0.119966 Mn\n0.504333 0.338753 0.121337 Mn\n0.502697 0.354298 0.627744 Mn\n0.474333 0.632021 0.881543 Mn\n0.538944 0.633432 0.379805 Mn\n0.228855 0.116261 0.207749 O\n0.213956 0.878675 0.956640 O\n0.234526 0.118250 0.711999 O\n0.278430 0.388501 0.459024 O\n0.272890 0.611632 0.709496 O\n0.250567 0.382293 0.962014 O\n0.730175 0.388837 0.794867 O\n0.737136 0.382818 0.286802 O\n0.747611 0.613634 0.540361 O\n0.776427 0.881725 0.290698 O\n0.762054 0.113321 0.035710 O\n0.776779 0.117278 0.539433 O\n0.713480 0.618192 0.042438 O\n0.259372 0.620273 0.212907 F\n0.732434 0.887956 0.798082 F\n0.271610 0.887635 0.449078 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 5.033686708216143,
"density_atomic": 0.10326957804366452,
"volume": 232.40145311576953,
"volume_molar": 5.831476097882103,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy_above_hull": 3.363745594938937,
"spacegroup": 1
},
{
"id": "jvasp-52781",
"created_at": "2022-09-04T14:37:37.643466Z",
"updated_at": "2022-09-04T14:37:37.643477Z",
"structure_string": "Zr2 Ti4 H8\n1.0\n4.077397 4.077397 0.000000\n-0.000000 4.077397 4.077397\n4.077397 0.000000 4.077397\nZr Ti H\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.431726 0.856092 0.856092 H\n0.856092 0.856092 0.431726 H\n0.856092 0.431726 0.856092 H\n0.856092 0.856092 0.856092 H\n0.818275 0.393909 0.393909 H\n0.393909 0.393909 0.818275 H\n0.393909 0.818275 0.393909 H\n0.393909 0.393909 0.393909 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"H"
],
"chemical_system": "H-Ti-Zr",
"density": 4.678538237654003,
"density_atomic": 0.10326402357671924,
"volume": 135.57480635643452,
"volume_molar": 5.83178976705851,
"formula_full": "Zr2 Ti4 H8",
"formula_reduced": "Zr(TiH2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.559103023809524,
"spacegroup": 227
},
{
"id": "jvasp-47838",
"created_at": "2022-09-04T14:37:06.582338Z",
"updated_at": "2022-09-04T14:37:06.582359Z",
"structure_string": "Li3 Ti2 Fe3 O10\n1.0\n5.037435 -0.104536 0.060525\n0.945622 4.888716 0.106524\n2.224292 1.838605 7.113790\nLi Ti Fe O\n3 2 3 10\ndirect\n0.509924 0.776128 0.407096 Li\n-0.000000 0.500001 0.500000 Li\n0.490074 0.223872 0.592905 Li\n0.004253 0.874024 0.694236 Ti\n0.995745 0.125976 0.305765 Ti\n0.499999 -0.000001 0.000000 Fe\n0.986444 0.302717 0.903159 Fe\n0.013554 0.697283 0.096841 Fe\n0.220109 0.349024 0.050541 O\n0.762929 0.218730 0.766829 O\n0.788337 0.466657 0.331915 O\n0.211661 0.533343 0.668086 O\n0.214065 0.959382 0.864113 O\n0.779889 0.650977 0.949459 O\n0.772623 0.885162 0.532866 O\n0.227374 0.114839 0.467135 O\n0.237069 0.781270 0.233171 O\n0.785933 0.040619 0.135887 O\n",
"nsites": 18,
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"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.23010139302124,
"density_atomic": 0.10325405180070713,
"volume": 174.32729937554595,
"volume_molar": 5.832352973056655,
"formula_full": "Li3 Ti2 Fe3 O10",
"formula_reduced": "Li3Ti2Fe3O10",
"formula_anonymous": "A2B3C3D10",
"energy_above_hull": 2.960509898148148,
"spacegroup": 2
},
{
"id": "jvasp-102797",
"created_at": "2022-09-04T14:36:59.678262Z",
"updated_at": "2022-09-04T14:36:59.678285Z",
"structure_string": "Be4 Al1 Cr1\n1.0\n3.765204 -0.000000 2.173842\n1.255068 3.549868 2.173842\n-0.000000 -0.000000 4.347683\nBe Al Cr\n4 1 1\ndirect\n0.626694 0.626695 0.119915 Be\n0.626694 0.119916 0.626694 Be\n0.119916 0.626695 0.626694 Be\n0.626694 0.626695 0.626694 Be\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.2869107541864673,
"density_atomic": 0.10325061889302066,
"volume": 58.111031820706856,
"volume_molar": 5.832546888885595,
"formula_full": "Be4 Al1 Cr1",
"formula_reduced": "Be4AlCr",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.534812433333334,
"spacegroup": 216
},
{
"id": "jvasp-101810",
"created_at": "2022-09-04T14:36:46.898942Z",
"updated_at": "2022-09-04T14:36:46.898963Z",
"structure_string": "H6 C6 S1 O1\n1.0\n4.058739 -0.014887 0.539164\n-0.469319 5.279618 1.919758\n-0.221144 0.184899 6.369715\nH C S O\n6 6 1 1\ndirect\n0.812875 -0.028118 0.182636 H\n0.458279 0.235139 0.473459 H\n0.399662 0.927617 0.927255 H\n0.058900 0.566533 0.283024 H\n0.790890 0.033558 0.550952 H\n0.469610 0.152983 0.114025 H\n0.257174 0.765617 0.918904 C\n0.073671 0.566111 0.111736 C\n0.918101 0.378508 0.060193 C\n0.235432 0.724237 0.722005 C\n0.589221 0.081250 0.444170 C\n0.698281 0.141046 0.193987 C\n-0.003559 0.443245 0.768949 S\n0.361449 0.854766 0.502389 O\n",
"nsites": 14,
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],
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"density": 1.5451613865302805,
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"volume": 135.5978589829921,
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"formula_full": "H6 C6 S1 O1",
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"spacegroup": 1
},
{
"id": "jvasp-16104",
"created_at": "2022-09-04T14:36:51.279491Z",
"updated_at": "2022-09-04T14:36:51.279508Z",
"structure_string": "Cr6 N3\n1.0\n2.389524 -4.138776 -0.000000\n2.389524 4.138776 -0.000000\n-0.000000 0.000000 4.407160\nCr N\n6 3\ndirect\n0.326842 -0.000000 0.252336 Cr\n-0.000000 0.326842 0.252336 Cr\n0.673157 0.673157 0.252336 Cr\n0.326842 0.326842 0.747664 Cr\n0.673157 -0.000001 0.747664 Cr\n-0.000001 0.673157 0.747664 Cr\n0.000000 0.000000 0.000000 N\n0.666666 0.333332 0.500000 N\n0.333332 0.666666 0.500000 N\n",
"nsites": 9,
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"volume": 87.17102089671438,
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"formula_full": "Cr6 N3",
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},
{
"id": "jvasp-54744",
"created_at": "2022-09-04T14:38:11.368436Z",
"updated_at": "2022-09-04T14:38:11.368463Z",
"structure_string": "Sr2 H8 O12\n1.0\n4.106006 2.923397 1.092577\n-4.106006 2.923397 -1.092577\n0.447900 0.000000 8.996003\nSr H O\n2 8 12\ndirect\n0.891082 0.842352 0.742828 Sr\n0.157649 0.108919 0.242828 Sr\n0.195639 0.682048 0.954260 H\n0.470524 0.223908 0.832661 H\n0.585272 0.143807 0.656891 H\n0.856194 0.414729 0.156891 H\n0.317953 0.804362 0.454260 H\n-0.223908 0.529477 0.332661 H\n0.336040 0.134881 0.521189 H\n0.865120 0.663961 0.021189 H\n0.463485 0.555911 0.937388 O\n0.463186 0.490193 0.576073 O\n-0.056924 0.527996 0.248320 O\n0.615924 -0.052261 0.175540 O\n0.052261 0.384077 0.675540 O\n0.054683 0.786594 0.977167 O\n0.213407 0.945318 0.477168 O\n0.635553 0.063546 0.051714 O\n0.936455 0.364448 0.551714 O\n0.444090 0.536516 0.437388 O\n0.472005 0.056924 0.748320 O\n0.509808 0.536815 0.076074 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.9243449991968395,
"density_atomic": 0.1032352192755661,
"volume": 213.10556759970964,
"volume_molar": 5.833416931023395,
"formula_full": "Sr2 H8 O12",
"formula_reduced": "Sr(H2O3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 2.5615624827272723,
"spacegroup": 9
},
{
"id": "jvasp-100480",
"created_at": "2022-09-04T14:36:34.205524Z",
"updated_at": "2022-09-04T14:36:34.205546Z",
"structure_string": "Mn2 Cu2 O6\n1.0\n4.376060 0.000169 2.291654\n-1.588131 4.077494 -2.291439\n-0.038658 0.026671 5.399117\nMn Cu O\n2 2 6\ndirect\n0.844364 0.155626 0.466891 Mn\n0.155636 0.844372 0.533107 Mn\n0.640212 0.359816 0.079434 Cu\n0.359787 0.640183 0.920566 Cu\n0.947823 0.437653 0.268619 O\n0.437631 0.221235 0.731383 O\n0.778756 0.947827 0.731403 O\n0.221243 0.052172 0.268597 O\n0.562367 0.778764 0.268617 O\n0.052175 0.562346 0.731381 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.707569774928778,
"density_atomic": 0.10322959242296613,
"volume": 96.87144708492754,
"volume_molar": 5.833734899703253,
"formula_full": "Mn2 Cu2 O6",
"formula_reduced": "MnCuO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.076317638275862,
"spacegroup": 148
}
]
}