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"results": [
{
"id": "jvasp-117408",
"created_at": "2022-09-04T14:38:26.524843Z",
"updated_at": "2022-09-04T14:38:26.524872Z",
"structure_string": "Li1 Ni1 P2 O7\n1.0\n5.083834 -0.006608 0.780330\n-1.198307 4.940595 0.780330\n0.021517 0.027324 4.433638\nLi Ni P O\n1 1 2 7\ndirect\n0.492815 0.507184 0.000000 Li\n0.122085 0.877913 0.000000 Ni\n0.573957 0.010294 0.407283 P\n0.989705 0.426042 0.592718 P\n0.423942 0.819974 0.719268 O\n0.395940 0.110356 0.189018 O\n0.782513 0.873049 0.263324 O\n0.126950 0.217485 0.736677 O\n0.180024 0.576056 0.280733 O\n0.709908 0.290090 0.500000 O\n0.889643 0.604059 0.810983 O\n",
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"density_atomic": 0.09900250686889872,
"volume": 111.10829763701277,
"volume_molar": 6.082816436127875,
"formula_full": "Li1 Ni1 P2 O7",
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"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-112336",
"created_at": "2022-09-04T14:38:27.108994Z",
"updated_at": "2022-09-04T14:38:27.109014Z",
"structure_string": "Zn1 Cu1 P2 O7\n1.0\n5.234282 -0.040893 1.035708\n-1.254028 5.082007 1.035708\n-0.033770 -0.042771 4.557095\nZn Cu P O\n1 1 2 7\ndirect\n0.318921 0.681079 0.500000 Zn\n0.699429 0.300572 0.500000 Cu\n0.212755 0.203132 0.092016 P\n0.796868 0.787246 0.907984 P\n0.073333 0.369077 0.278964 O\n0.365039 0.045883 0.270103 O\n0.954117 0.634962 0.729896 O\n0.630923 0.926668 0.721036 O\n0.392247 0.371517 0.782123 O\n0.628484 0.607753 0.217876 O\n-0.015316 0.015316 -0.000000 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 4.141254196624109,
"density_atomic": 0.0905687985054434,
"volume": 121.45463097138109,
"volume_molar": 6.649244396941023,
"formula_full": "Zn1 Cu1 P2 O7",
"formula_reduced": "ZnCuP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.1200387590909084,
"spacegroup": 5
},
{
"id": "jvasp-117421",
"created_at": "2022-09-04T14:38:27.381073Z",
"updated_at": "2022-09-04T14:38:27.381097Z",
"structure_string": "Li3 Y1 Ni2 O6\n1.0\n5.218352 0.011899 -0.778855\n2.857840 4.368008 0.774255\n0.004848 -0.006262 5.128341\nLi Y Ni O\n3 1 2 6\ndirect\n0.195463 0.195662 0.499987 Li\n0.473606 0.473305 0.500126 Li\n0.808313 0.807892 0.500161 Li\n0.003606 0.003462 0.000139 Y\n0.336100 0.336159 -0.000036 Ni\n0.667442 0.667538 -0.000078 Ni\n0.292897 0.693041 0.765627 O\n0.087261 0.560502 0.230434 O\n0.428308 0.953727 0.230457 O\n0.953551 0.428087 0.769475 O\n0.560526 0.087240 0.769547 O\n0.692923 0.293389 0.234160 O\n",
"nsites": 12,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Y",
"density": 4.5946186547668955,
"density_atomic": 0.10276103396486783,
"volume": 116.7757810232095,
"volume_molar": 5.860334922339204,
"formula_full": "Li3 Y1 Ni2 O6",
"formula_reduced": "Li3Y(NiO3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.0230634375,
"spacegroup": 5
},
{
"id": "jvasp-117412",
"created_at": "2022-09-04T14:38:27.327042Z",
"updated_at": "2022-09-04T14:38:27.327063Z",
"structure_string": "Li3 Fe7 O12\n1.0\n4.908449 0.037548 0.460280\n-2.606419 4.159431 0.460280\n-0.039777 -0.072519 9.558598\nLi Fe O\n3 7 12\ndirect\n0.676731 0.838797 0.243574 Li\n0.161202 0.323269 0.756426 Li\n0.078630 0.921370 0.000000 Li\n0.922943 0.077058 0.500000 Fe\n0.002357 0.516504 0.236228 Fe\n0.746534 0.253467 -0.000000 Fe\n0.483496 0.997643 0.763772 Fe\n0.582096 0.417904 0.500000 Fe\n0.425976 0.574024 -0.000000 Fe\n0.244348 0.755651 0.500000 Fe\n0.036057 0.224866 0.113945 O\n0.394821 0.864342 0.112120 O\n0.533345 0.715404 0.608156 O\n0.220281 0.050295 0.615262 O\n0.775133 0.963943 0.886055 O\n0.873071 0.362799 0.608020 O\n0.706513 0.534791 0.115828 O\n0.949705 0.779719 0.384739 O\n0.637202 0.126929 0.391980 O\n0.284595 0.466654 0.391844 O\n0.465208 0.293487 0.884172 O\n0.135657 0.605179 0.887880 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 5.104122721355614,
"density_atomic": 0.11200859735641809,
"volume": 196.41349431414338,
"volume_molar": 5.376498681469232,
"formula_full": "Li3 Fe7 O12",
"formula_reduced": "Li3Fe7O12",
"formula_anonymous": "A3B7C12",
"energy_above_hull": 3.107522295454545,
"spacegroup": 5
},
{
"id": "jvasp-109705",
"created_at": "2022-09-04T14:38:27.767194Z",
"updated_at": "2022-09-04T14:38:27.767218Z",
"structure_string": "Mo2 H2 O6\n1.0\n8.130342 0.184360 0.347546\n7.156351 3.863042 0.347546\n0.090198 0.023881 3.744812\nMo H O\n2 2 6\ndirect\n0.103430 0.070664 0.238027 Mo\n0.929336 0.896570 0.761974 Mo\n0.566496 0.955155 0.954700 H\n0.044844 0.433505 0.045301 H\n0.966138 0.932234 0.257165 O\n0.067766 0.033862 0.742837 O\n0.606378 0.571440 0.239877 O\n0.428560 0.393622 0.760125 O\n0.229827 0.182770 0.138266 O\n0.817231 0.770172 0.861736 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 4.276918556383346,
"density_atomic": 0.08884750423328726,
"volume": 112.55240185186247,
"volume_molar": 6.778064068280005,
"formula_full": "Mo2 H2 O6",
"formula_reduced": "MoHO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 3.0189972800000007,
"spacegroup": 5
},
{
"id": "jvasp-42223",
"created_at": "2022-09-04T14:38:27.805732Z",
"updated_at": "2022-09-04T14:38:27.805760Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n4.008493 4.094948 0.011412\n-4.008493 4.094948 0.011412\n0.000000 0.022759 8.109832\nSr Ta N O\n4 4 4 8\ndirect\n0.992201 0.007016 0.247721 Sr\n0.492988 0.507800 0.252281 Sr\n0.492201 0.507013 0.747718 Sr\n0.992985 0.007800 0.752278 Sr\n0.987267 0.495954 0.492127 Ta\n0.004048 0.512733 0.007869 Ta\n0.487268 0.995953 0.992131 Ta\n0.504046 0.012734 0.507872 Ta\n0.735483 0.264518 0.500000 N\n0.967012 0.532991 0.249998 N\n0.467010 0.032989 0.750001 N\n0.235482 0.764519 -0.000000 N\n0.274765 0.725236 0.500000 O\n0.541829 0.958174 0.249999 O\n0.041826 0.458171 0.750000 O\n0.269846 0.265435 0.037236 O\n0.769841 0.765433 0.537233 O\n0.234567 0.230160 0.462766 O\n0.734566 0.730155 0.962764 O\n0.774772 0.225228 -0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"N",
"O"
],
"chemical_system": "N-O-Sr-Ta",
"density": 7.848073831582795,
"density_atomic": 0.07512111375253197,
"volume": 266.236734267347,
"volume_molar": 8.016575446203397,
"formula_full": "Sr4 Ta4 N4 O8",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.9037931520000004,
"spacegroup": 5
},
{
"id": "jvasp-118729",
"created_at": "2022-09-04T14:38:28.491823Z",
"updated_at": "2022-09-04T14:38:28.491847Z",
"structure_string": "Mg3 Se1\n1.0\n3.574600 -0.654348 -0.471170\n-1.264844 -5.039177 -1.156263\n1.276608 -6.667753 -6.793557\nMg Se\n3 1\ndirect\n0.762237 0.056109 0.078467 Mg\n0.070544 0.307788 0.254530 Mg\n0.128884 0.058835 0.681569 Mg\n0.591358 0.349137 0.735026 Se\n",
"nsites": 4,
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"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 2.6716235103173815,
"density_atomic": 0.04237403876192017,
"volume": 94.39742155507344,
"volume_molar": 14.211863999642759,
"formula_full": "Mg3 Se1",
"formula_reduced": "Mg3Se",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 5
},
{
"id": "jvasp-109410",
"created_at": "2022-09-04T14:38:28.255868Z",
"updated_at": "2022-09-04T14:38:28.255957Z",
"structure_string": "Cd1 Fe1 P2 S6\n1.0\n6.052712 -0.005796 0.879201\n-3.230110 5.118764 0.879201\n0.032251 0.058421 6.780218\nCd Fe P S\n1 1 2 6\ndirect\n0.668779 0.331219 0.000000 Cd\n0.325410 0.674589 0.000000 Fe\n0.055408 0.054012 0.827459 P\n0.945987 0.944590 0.172541 P\n0.111677 0.419447 0.745105 S\n0.392598 0.053198 0.743267 S\n0.946800 0.607401 0.256733 S\n0.580552 0.888321 0.254895 S\n0.740788 0.768005 0.751532 S\n0.231993 0.259211 0.248469 S\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"Fe",
"P",
"S"
],
"chemical_system": "Cd-Fe-P-S",
"density": 3.35246698015531,
"density_atomic": 0.047774106577942496,
"volume": 209.31840941253816,
"volume_molar": 12.60544925141614,
"formula_full": "Cd1 Fe1 P2 S6",
"formula_reduced": "CdFe(PS3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.223976625,
"spacegroup": 5
},
{
"id": "jvasp-46516",
"created_at": "2022-09-04T14:38:29.417124Z",
"updated_at": "2022-09-04T14:38:29.417154Z",
"structure_string": "Li5 Mn1 O5\n1.0\n4.002606 -0.000187 0.000124\n-2.001085 4.616548 0.008527\n-0.000063 -1.804726 5.293765\nLi Mn O\n5 1 5\ndirect\n0.682614 0.361501 0.876676 Li\n0.696925 0.392892 0.348740 Li\n0.292119 0.583274 0.681846 Li\n0.309175 0.614636 0.153886 Li\n0.008252 0.988075 0.515284 Li\n0.945733 0.988079 0.015286 Mn\n0.145327 0.272486 0.847556 O\n0.513667 0.988069 0.015287 O\n0.154542 0.298156 0.327151 O\n0.844474 0.677993 0.703416 O\n0.860901 0.703657 0.183009 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.8779685186865387,
"density_atomic": 0.11238316213135452,
"volume": 97.87943132569178,
"volume_molar": 5.358579208655176,
"formula_full": "Li5 Mn1 O5",
"formula_reduced": "Li5MnO5",
"formula_anonymous": "AB5C5",
"energy_above_hull": 1.992365885579937,
"spacegroup": 5
},
{
"id": "jvasp-40423",
"created_at": "2022-09-04T14:38:29.692510Z",
"updated_at": "2022-09-04T14:38:29.692536Z",
"structure_string": "K2 Zn1 H4 I4 O14\n1.0\n-0.000000 7.619858 0.000000\n-6.908883 3.809929 -0.044141\n2.008685 -3.809929 6.626683\nK Zn H I O\n2 1 4 4 14\ndirect\n0.024520 0.000000 0.000000 K\n0.497097 0.000000 0.000000 K\n0.960297 0.499999 0.500000 Zn\n0.573949 0.465960 0.369870 H\n0.343941 0.371121 0.470774 H\n0.244288 0.628876 0.529225 H\n0.670037 0.534040 0.630129 H\n0.007685 0.508798 0.992292 I\n0.554691 0.961370 0.515744 I\n0.000319 0.038629 0.484257 I\n0.524193 0.491200 0.007707 I\n0.060932 0.582089 0.834741 O\n0.604473 0.103383 0.785548 O\n0.251290 0.851220 0.584541 O\n0.839648 0.818135 0.535423 O\n0.691226 0.499999 0.500000 O\n0.223559 0.499999 0.500000 O\n0.438297 0.766256 0.129836 O\n0.517970 0.148778 0.415459 O\n0.922308 0.896616 0.214451 O\n0.808279 0.417911 0.165260 O\n0.074717 0.233744 0.870164 O\n0.433452 0.414845 0.134029 O\n0.122362 0.181862 0.464576 O\n0.714268 0.585153 0.865971 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 4.193251309236945,
"density_atomic": 0.07180108157967859,
"volume": 348.1841700707137,
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"formula_full": "K2 Zn1 H4 I4 O14",
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"formula_anonymous": "AB2C4D4E14",
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},
{
"id": "jvasp-44609",
"created_at": "2022-09-04T14:38:30.456168Z",
"updated_at": "2022-09-04T14:38:30.456195Z",
"structure_string": "Li7 Co5 O12\n1.0\n4.868905 0.084679 -0.068534\n2.201531 4.343577 0.068534\n-0.560099 0.894291 9.182267\nLi Co O\n7 5 12\ndirect\n0.251262 0.251262 0.750000 Li\n0.181697 0.647059 0.509892 Li\n0.309927 0.850484 0.988490 Li\n0.647058 0.181697 0.990108 Li\n0.850482 0.309928 0.511510 Li\n0.752782 0.752784 0.250000 Li\n0.916449 0.916451 0.750000 Li\n0.422538 0.422539 0.250000 Co\n0.510653 -0.007071 0.504354 Co\n0.578940 0.578941 0.750000 Co\n0.082873 0.082873 0.250000 Co\n-0.007071 0.510653 0.995647 Co\n0.766282 0.074309 0.364747 O\n0.929715 0.252624 0.872073 O\n0.252623 0.929717 0.627927 O\n0.168173 0.336864 0.373848 O\n0.336863 0.168173 0.126152 O\n0.281231 0.545544 0.875323 O\n0.545543 0.281232 0.624677 O\n0.428873 0.743265 0.364295 O\n0.743263 0.428874 0.135705 O\n0.645387 0.830136 0.879486 O\n0.830134 0.645388 0.620515 O\n0.074308 0.766284 0.135253 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.632146731387942,
"density_atomic": 0.12508095958884904,
"volume": 191.87572656054036,
"volume_molar": 4.814594307395187,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.5999111041666665,
"spacegroup": 5
},
{
"id": "jvasp-116312",
"created_at": "2022-09-04T14:38:30.690893Z",
"updated_at": "2022-09-04T14:38:30.690921Z",
"structure_string": "Li1 Se3\n1.0\n4.374430 0.443122 -0.461998\n-1.452789 -3.749318 0.311620\n0.295267 -0.591882 -5.801613\nLi Se\n1 3\ndirect\n0.274032 0.640678 0.653675 Li\n-0.039035 -0.029243 0.453471 Se\n0.270063 0.477142 0.155133 Se\n0.583190 0.282213 0.859260 Se\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.431780602217732,
"density_atomic": 0.04378426241089296,
"volume": 91.35702601226991,
"volume_molar": 13.754121751521772,
"formula_full": "Li1 Se3",
"formula_reduced": "LiSe3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.111767525,
"spacegroup": 5
}
]
}