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{
"id": "jvasp-47261",
"created_at": "2022-09-04T14:38:09.460626Z",
"updated_at": "2022-09-04T14:38:09.460650Z",
"structure_string": "Li4 Si2 Ni1 O7\n1.0\n4.433264 -0.002966 0.012460\n-2.180897 4.779417 -0.024209\n-0.133505 -1.133168 6.646994\nLi Si Ni O\n4 2 1 7\ndirect\n0.134366 0.298071 0.435774 Li\n0.705329 0.430968 0.144033 Li\n0.283853 0.583103 0.852770 Li\n0.839953 0.705529 0.566383 Li\n0.587631 0.152139 0.709148 Si\n0.430473 0.850049 0.286949 Si\n0.009790 0.023239 0.005197 Ni\n0.766281 0.106893 0.226569 O\n0.405146 0.268734 0.887418 O\n0.915583 0.408672 0.652364 O\n0.501312 0.589407 0.343188 O\n0.129481 0.737577 0.104745 O\n0.670069 0.895264 0.774603 O\n0.311160 0.999370 0.498038 O\n",
"nsites": 14,
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"volume": 140.7134028862091,
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"formula_full": "Li4 Si2 Ni1 O7",
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"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-119249",
"created_at": "2022-09-04T14:38:28.219529Z",
"updated_at": "2022-09-04T14:38:28.219564Z",
"structure_string": "Li2 Co4 O8\n1.0\n4.663360 0.018911 -1.338592\n0.769985 4.879307 2.751414\n-0.083525 0.050827 5.743169\nLi Co O\n2 4 8\ndirect\n0.000270 0.500036 -0.000050 Li\n0.999730 -0.000014 0.000050 Li\n0.499999 0.249997 0.500000 Co\n0.499999 0.749998 0.499999 Co\n-0.000001 0.000008 0.500000 Co\n-0.000001 0.499989 0.499999 Co\n0.741108 0.894548 0.710891 O\n0.741114 0.394554 0.710898 O\n0.258890 0.105441 0.289108 O\n0.258884 0.605453 0.289101 O\n0.766350 0.352035 0.295930 O\n0.766354 0.852031 0.295938 O\n0.233648 0.147964 0.704069 O\n0.233643 0.647969 0.704061 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.847899401298814,
"density_atomic": 0.10824032149002619,
"volume": 129.34181834714923,
"volume_molar": 5.563675973149166,
"formula_full": "Li2 Co4 O8",
"formula_reduced": "Li(CoO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 10
},
{
"id": "jvasp-13262",
"created_at": "2022-09-04T14:38:16.699327Z",
"updated_at": "2022-09-04T14:38:16.699340Z",
"structure_string": "Ca2 Pr4 S8\n1.0\n7.456293 0.028744 -0.000000\n-2.458331 7.039442 0.000000\n-2.498981 -3.534093 6.071442\nCa Pr S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ca\n0.875000 0.125000 0.750000 Ca\n0.121619 0.750000 0.871619 Pr\n0.250000 0.621619 0.371619 Pr\n0.378380 0.250000 0.628380 Pr\n0.750000 0.878380 0.128380 Pr\n0.001446 0.856953 0.502963 S\n0.498554 0.001518 0.855508 S\n0.143046 0.146010 0.144492 S\n0.356953 0.501445 0.002963 S\n0.646009 0.643046 0.644492 S\n0.501517 0.998554 0.355508 S\n0.853990 0.498482 0.997036 S\n-0.001518 0.353990 0.497037 S\n",
"nsites": 14,
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"elements": [
"Ca",
"Pr",
"S"
],
"chemical_system": "Ca-Pr-S",
"density": 4.684920262522896,
"density_atomic": 0.04387233081713996,
"volume": 319.1077323507623,
"volume_molar": 13.726512013004974,
"formula_full": "Ca2 Pr4 S8",
"formula_reduced": "Ca(PrS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3913428742857143,
"spacegroup": 122
},
{
"id": "jvasp-58579",
"created_at": "2022-09-04T14:38:18.327039Z",
"updated_at": "2022-09-04T14:38:18.327055Z",
"structure_string": "Ca2 Co4 O8\n1.0\n2.974845 0.000000 0.000000\n-1.487423 4.776269 0.000000\n0.000000 -0.000000 9.569443\nCa Co O\n2 4 8\ndirect\n0.391614 0.783225 0.750000 Ca\n0.608389 0.216775 0.250000 Ca\n0.859782 0.719561 0.069921 Co\n0.140221 0.280439 0.930079 Co\n0.859782 0.719561 0.430079 Co\n0.140221 0.280439 0.569921 Co\n0.236924 0.473848 0.395460 O\n0.763079 0.526152 0.604539 O\n0.763079 0.526152 0.895460 O\n0.236924 0.473848 0.104539 O\n0.936877 0.873750 0.250000 O\n0.063125 0.126250 0.750000 O\n0.500001 0.000000 0.000000 O\n0.500001 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 5.420992273062147,
"density_atomic": 0.10296467548558096,
"volume": 135.96896152953488,
"volume_molar": 5.8487444665848844,
"formula_full": "Ca2 Co4 O8",
"formula_reduced": "Ca(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.324705174285714,
"spacegroup": 63
},
{
"id": "jvasp-9496",
"created_at": "2022-09-04T14:38:08.961775Z",
"updated_at": "2022-09-04T14:38:08.961798Z",
"structure_string": "Sr4 Mn2 S2 O6\n1.0\n3.953105 0.000000 0.000000\n0.000000 3.953105 0.000000\n0.000000 0.000000 13.539180\nSr Mn S O\n4 2 2 6\ndirect\n0.500001 0.000000 0.138175 Sr\n0.000000 0.500001 0.861825 Sr\n0.500001 0.000000 0.400362 Sr\n0.000000 0.500001 0.599638 Sr\n0.000000 0.500001 0.276707 Mn\n0.500001 0.000000 0.723293 Mn\n0.000000 0.500001 0.092652 S\n0.500001 0.000000 0.907348 S\n0.500001 0.500001 0.272593 O\n0.000000 0.000000 0.272593 O\n0.000000 0.000000 0.727407 O\n0.500001 0.500001 0.727407 O\n0.000000 0.500001 0.416378 O\n0.500001 0.000000 0.583622 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"S",
"O"
],
"chemical_system": "Mn-O-S-Sr",
"density": 4.8697825109408015,
"density_atomic": 0.06616967074485681,
"volume": 211.57729579738285,
"volume_molar": 9.101058977942827,
"formula_full": "Sr4 Mn2 S2 O6",
"formula_reduced": "Sr2MnSO3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.65271576591133,
"spacegroup": 129
},
{
"id": "jvasp-12593",
"created_at": "2022-09-04T14:38:16.567304Z",
"updated_at": "2022-09-04T14:38:16.567339Z",
"structure_string": "Tb2 H6 O6\n1.0\n3.145953 -5.448951 -0.000000\n3.145953 5.448951 -0.000000\n0.000000 -0.000000 3.569608\nTb H O\n2 6 6\ndirect\n0.666667 0.333333 0.250000 Tb\n0.333333 0.666667 0.750000 Tb\n0.134639 0.273764 0.250000 H\n0.273764 0.139125 0.750000 H\n0.726235 0.860874 0.250000 H\n0.865361 0.726235 0.750000 H\n0.860874 0.134638 0.750000 H\n0.139125 0.865361 0.250000 H\n0.393226 0.083217 0.750000 O\n0.310008 0.393226 0.250000 O\n0.606773 0.916782 0.250000 O\n0.689991 0.606773 0.750000 O\n0.916782 0.310008 0.750000 O\n0.083217 0.689991 0.250000 O\n",
"nsites": 14,
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"elements": [
"Tb",
"H",
"O"
],
"chemical_system": "H-O-Tb",
"density": 5.697362822062065,
"density_atomic": 0.11439640620872675,
"volume": 122.3814669007671,
"volume_molar": 5.264274429226432,
"formula_full": "Tb2 H6 O6",
"formula_reduced": "Tb(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.3757741285714284,
"spacegroup": 176
},
{
"id": "jvasp-46396",
"created_at": "2022-09-04T14:38:09.530023Z",
"updated_at": "2022-09-04T14:38:09.530039Z",
"structure_string": "Na4 Mn4 O6\n1.0\n0.000000 5.691439 0.056448\n6.299065 0.000000 0.000000\n0.000000 -2.691217 -5.527442\nNa Mn O\n4 4 6\ndirect\n0.064780 0.362670 0.758451 Na\n0.564780 0.137330 0.758451 Na\n0.435219 0.862670 0.241549 Na\n0.935219 0.637331 0.241548 Na\n0.480320 0.621182 0.697986 Mn\n0.019679 0.121182 0.302013 Mn\n0.980320 0.878819 0.697986 Mn\n0.519679 0.378818 0.302013 Mn\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.241668 0.879108 0.552817 O\n0.258331 0.379108 0.447182 O\n0.741668 0.620893 0.552817 O\n0.758331 0.120893 0.447182 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.433032018192178,
"density_atomic": 0.07099175688888183,
"volume": 197.20599423836163,
"volume_molar": 8.482873257279735,
"formula_full": "Na4 Mn4 O6",
"formula_reduced": "Na2Mn2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.127570426108374,
"spacegroup": 14
},
{
"id": "jvasp-46858",
"created_at": "2022-09-04T14:38:09.291266Z",
"updated_at": "2022-09-04T14:38:09.291286Z",
"structure_string": "Li2 V3 Co1 O8\n1.0\n5.867899 0.062446 0.044156\n2.988029 5.050527 0.044156\n2.988029 1.725139 4.746963\nLi V Co O\n2 3 1 8\ndirect\n0.119962 0.119963 0.119963 Li\n0.503361 0.503362 0.503362 Li\n0.020820 0.490186 0.490186 V\n0.490186 0.490187 0.020821 V\n0.490186 0.020820 0.490186 V\n0.875222 0.875224 0.875224 Co\n0.251917 0.251917 0.251917 O\n0.252815 0.718098 0.252816 O\n0.252815 0.252816 0.718097 O\n0.718097 0.252816 0.252816 O\n0.281826 0.751486 0.751486 O\n0.751485 0.751486 0.281828 O\n0.751485 0.281827 0.751486 O\n0.739818 0.739819 0.739819 O\n",
"nsites": 14,
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"elements": [
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"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.22714072323663,
"density_atomic": 0.10077911298611791,
"volume": 138.9176743590556,
"volume_molar": 5.975584207443397,
"formula_full": "Li2 V3 Co1 O8",
"formula_reduced": "Li2V3CoO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.107633678571428,
"spacegroup": 160
},
{
"id": "jvasp-10196",
"created_at": "2022-09-04T14:38:05.177639Z",
"updated_at": "2022-09-04T14:38:05.177656Z",
"structure_string": "Mg4 Si2 O8\n1.0\n2.832748 0.000000 0.000000\n0.000000 5.021002 -0.000000\n0.000000 0.000000 8.861941\nMg Si O\n4 2 8\ndirect\n0.500000 0.437137 0.816172 Mg\n0.500000 0.562862 0.183828 Mg\n0.500000 0.937137 0.683828 Mg\n0.500000 0.062863 0.316172 Mg\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.139756 0.816773 O\n0.000000 0.860244 0.183227 O\n0.000000 0.639756 0.683227 O\n0.000000 0.360244 0.316773 O\n0.500000 0.274408 0.550314 O\n0.500000 0.725591 0.449686 O\n0.500000 0.225591 0.050314 O\n0.500000 0.774408 0.949686 O\n",
"nsites": 14,
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"elements": [
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"Si",
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],
"chemical_system": "Mg-O-Si",
"density": 3.707018059137164,
"density_atomic": 0.11107104180511011,
"volume": 126.04545498515252,
"volume_molar": 5.421881943420229,
"formula_full": "Mg4 Si2 O8",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3909300999999998,
"spacegroup": 55
},
{
"id": "jvasp-9919",
"created_at": "2022-09-04T14:38:09.598787Z",
"updated_at": "2022-09-04T14:38:09.598809Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n5.962776 0.002032 0.003819\n-2.856947 5.233793 -0.003481\n-2.857692 -1.844159 4.897494\nMn Zn O\n4 2 8\ndirect\n0.499999 0.500001 0.499998 Mn\n0.000002 0.000000 0.500000 Mn\n0.499994 0.499997 -0.000002 Mn\n-0.000002 0.500002 0.499999 Mn\n0.749992 0.125004 0.874990 Zn\n0.250009 0.874996 0.125012 Zn\n0.483772 0.282053 0.234090 O\n0.952037 0.701706 0.717945 O\n0.547969 0.765902 0.249693 O\n0.983777 0.249677 0.701716 O\n0.452028 0.234094 0.750306 O\n0.047963 0.298293 0.282055 O\n0.016227 0.750323 0.298286 O\n0.516229 0.717946 0.765908 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09155826902051174,
"volume": 152.90808956713227,
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"formula_full": "Mn4 Zn2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 88
},
{
"id": "jvasp-42908",
"created_at": "2022-09-04T14:38:09.701272Z",
"updated_at": "2022-09-04T14:38:09.701297Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.989563 0.000000 -0.000000\n-2.494781 1.440362 7.850820\n2.494781 -4.321088 -0.000000\nLi Mn P O\n2 2 2 8\ndirect\n0.141710 0.425130 0.141710 Li\n0.433798 0.301397 0.433799 Li\n0.012989 0.038966 0.012989 Mn\n0.562516 0.687547 0.562517 Mn\n0.864430 0.593290 0.864431 P\n0.711072 0.133220 0.711073 P\n0.149437 0.531427 0.557581 O\n0.017923 0.195084 0.751094 O\n0.426066 0.195084 0.017924 O\n0.645623 0.936870 0.645625 O\n0.824407 0.531427 0.149437 O\n0.557580 0.531427 0.824408 O\n0.751093 0.195084 0.426066 O\n0.929879 0.789639 0.929881 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 3.07747193765531,
"density_atomic": 0.08270988063129714,
"volume": 169.2663547951301,
"volume_molar": 7.281041532202675,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-44360",
"created_at": "2022-09-04T14:38:08.885443Z",
"updated_at": "2022-09-04T14:38:08.885474Z",
"structure_string": "Li2 Nb2 Ni2 O8\n1.0\n5.980991 -0.000000 -0.000000\n2.990496 5.242405 -0.090135\n2.990496 1.662489 4.972631\nLi Nb Ni O\n2 2 2 8\ndirect\n0.135551 0.114450 0.114449 Li\n0.864450 0.885552 0.885550 Li\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500001 -0.000000 Nb\n0.000001 0.500001 0.499999 Ni\n0.500000 0.500001 0.499999 Ni\n0.277787 0.246825 0.246824 O\n0.264837 0.257801 0.712525 O\n0.264837 0.712527 0.257800 O\n0.728566 0.246825 0.246824 O\n0.271434 0.753177 0.753175 O\n0.735164 0.742201 0.287474 O\n0.735164 0.287475 0.742199 O\n0.722214 0.753177 0.753175 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Nb-Ni-O",
"density": 4.713079655425794,
"density_atomic": 0.08927889371492886,
"volume": 156.81197892866558,
"volume_molar": 6.745312928304131,
"formula_full": "Li2 Nb2 Ni2 O8",
"formula_reduced": "LiNbNiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.457116542857143,
"spacegroup": 74
}
]
}