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{
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{
"id": "jvasp-44617",
"created_at": "2022-09-04T14:36:01.968420Z",
"updated_at": "2022-09-04T14:36:01.968446Z",
"structure_string": "Li2 Fe3 Sn1 O8\n1.0\n5.862984 0.036993 0.026158\n2.963529 5.058997 0.026158\n2.963529 1.710994 4.760949\nLi Fe Sn O\n2 3 1 8\ndirect\n0.119700 0.119700 0.119700 Li\n0.499252 0.499252 0.499253 Li\n0.019117 0.494131 0.494132 Fe\n0.494131 0.019116 0.494132 Fe\n0.494131 0.494131 0.019117 Fe\n0.879459 0.879458 0.879460 Sn\n0.260815 0.260815 0.260815 O\n0.250657 0.250656 0.712277 O\n0.250656 0.712277 0.250657 O\n0.712277 0.250656 0.250657 O\n0.298033 0.742389 0.742390 O\n0.742390 0.298032 0.742390 O\n0.742389 0.742389 0.298034 O\n0.736989 0.736988 0.736990 O\n",
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"formula_full": "Li2 Fe3 Sn1 O8",
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{
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"structure_string": "Be1 Fe2 Cl1\n1.0\n2.781202 0.000000 -0.000000\n0.000000 2.781202 0.000000\n0.000000 0.000000 7.219580\nBe Fe Cl\n1 2 1\ndirect\n0.000000 0.000000 0.394342 Be\n0.000000 0.000000 0.034393 Fe\n0.500000 0.500000 0.248585 Fe\n0.500000 0.500000 0.822680 Cl\n",
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"formula_full": "Be1 Fe2 Cl1",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-5365",
"created_at": "2022-09-04T14:36:01.963813Z",
"updated_at": "2022-09-04T14:36:01.963836Z",
"structure_string": "Cr2 Cl6\n1.0\n5.903550 0.001421 -0.948617\n-3.178964 4.974544 -0.948617\n-0.010562 -0.019290 6.067722\nCr Cl\n2 6\ndirect\n0.166550 0.833450 -0.000001 Cr\n0.833450 0.166549 -0.000001 Cr\n0.072361 0.425000 0.768796 Cl\n0.575000 0.927639 0.231202 Cl\n0.778335 0.778334 0.766078 Cl\n0.221665 0.221665 0.233921 Cl\n0.425000 0.072360 0.768796 Cl\n0.927640 0.574999 0.231202 Cl\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.9544652882595352,
"density_atomic": 0.044942552131460256,
"volume": 178.00502242505976,
"volume_molar": 13.399641262883332,
"formula_full": "Cr2 Cl6",
"formula_reduced": "CrCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.981237400625,
"spacegroup": 12
},
{
"id": "jvasp-107983",
"created_at": "2022-09-04T14:36:01.959848Z",
"updated_at": "2022-09-04T14:36:01.959871Z",
"structure_string": "Sr3 Cu1\n1.0\n5.305771 -0.000000 0.000000\n0.000000 5.305771 0.000000\n-0.000000 -0.000000 5.305771\nSr Cu\n3 1\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.6287890789353434,
"density_atomic": 0.026780241330430624,
"volume": 149.36385190281183,
"volume_molar": 22.48725351536317,
"formula_full": "Sr3 Cu1",
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"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-67213",
"created_at": "2022-09-04T14:36:01.957466Z",
"updated_at": "2022-09-04T14:36:01.957485Z",
"structure_string": "Mg1 Be1 Rh1\n1.0\n-1.496439 1.496439 4.565251\n1.496439 -1.496439 4.565251\n1.496439 1.496439 -4.565251\nMg Be Rh\n1 1 1\ndirect\n0.328767 0.328767 0.000000 Mg\n0.038536 0.038536 0.000000 Be\n0.632696 0.632696 0.000000 Rh\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.531664552417284,
"density_atomic": 0.07336325073221951,
"volume": 40.892408256964906,
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"formula_full": "Mg1 Be1 Rh1",
"formula_reduced": "MgBeRh",
"formula_anonymous": "ABC",
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"spacegroup": 107
},
{
"id": "jvasp-42559",
"created_at": "2022-09-04T14:36:01.956204Z",
"updated_at": "2022-09-04T14:36:01.956233Z",
"structure_string": "Na8 Cr2 O6\n1.0\n0.000000 5.787632 0.000000\n-5.375043 2.893816 0.198074\n-3.555630 0.000000 7.889811\nNa Cr O\n8 2 6\ndirect\n0.929592 0.788020 0.954493 Na\n0.282389 0.788020 0.454493 Na\n0.854783 0.604532 0.627667 Na\n0.487314 0.392217 0.850152 Na\n0.540687 0.604532 0.127667 Na\n0.120469 0.392217 0.350152 Na\n0.747350 0.224665 0.530326 Na\n0.027985 0.224665 0.030326 Na\n0.333333 0.038366 0.739590 Cr\n0.628301 0.038366 0.239590 Cr\n0.637038 0.696160 0.846024 O\n0.666801 0.696160 0.346024 O\n0.333303 0.353547 0.610720 O\n0.013935 0.117372 0.793394 O\n0.313151 0.353547 0.110720 O\n0.868694 0.117372 0.293394 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 2.641182180753842,
"density_atomic": 0.0662893088288064,
"volume": 241.36622153234924,
"volume_molar": 9.084633504857187,
"formula_full": "Na8 Cr2 O6",
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"formula_anonymous": "AB3C4",
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"spacegroup": 9
},
{
"id": "jvasp-18584",
"created_at": "2022-09-04T14:36:01.949023Z",
"updated_at": "2022-09-04T14:36:01.949048Z",
"structure_string": "Ho1 In1 Ag2\n1.0\n4.254394 0.000000 2.456276\n1.418131 4.011081 2.456276\n-0.000000 0.000000 4.912551\nHo In Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500001 In\n0.250000 0.250000 0.250001 Ag\n0.749999 0.750000 0.750002 Ag\n",
"nsites": 4,
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"elements": [
"Ho",
"In",
"Ag"
],
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"density": 9.814612369382832,
"density_atomic": 0.047714873801707504,
"volume": 83.83130209299344,
"volume_molar": 12.621097532452229,
"formula_full": "Ho1 In1 Ag2",
"formula_reduced": "HoInAg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-91995",
"created_at": "2022-09-04T14:36:01.947364Z",
"updated_at": "2022-09-04T14:36:01.947391Z",
"structure_string": "Pa2 Zn6\n1.0\n6.308306 -0.000000 0.000000\n-3.154154 5.463155 -0.000000\n0.000000 0.000000 4.357721\nPa Zn\n2 6\ndirect\n0.333333 0.666666 0.749998 Pa\n0.666666 0.333332 0.249999 Pa\n0.148845 0.851154 0.249999 Zn\n0.851157 0.702310 0.749998 Zn\n0.297690 0.148846 0.749998 Zn\n0.851156 0.148846 0.749998 Zn\n0.148845 0.297690 0.249999 Zn\n0.702310 0.851154 0.249999 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pa",
"Zn"
],
"chemical_system": "Pa-Zn",
"density": 9.448406313599328,
"density_atomic": 0.053268969022379056,
"volume": 150.18124335462707,
"volume_molar": 11.305157337417237,
"formula_full": "Pa2 Zn6",
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"spacegroup": 194
},
{
"id": "jvasp-94840",
"created_at": "2022-09-04T14:36:01.945392Z",
"updated_at": "2022-09-04T14:36:01.945420Z",
"structure_string": "Li1 Mg4 Si2\n1.0\n-3.185666 -3.185666 -0.000000\n-3.185666 3.185666 0.000000\n-0.000000 -0.000000 -6.693215\nLi Mg Si\n1 4 2\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.000000 0.735738 Mg\n0.000000 0.500001 0.264263 Mg\n0.500001 0.000000 0.264263 Mg\n0.000000 0.500001 0.735738 Mg\n0.000000 0.000000 0.000000 Si\n0.500001 0.500001 0.500000 Si\n",
"nsites": 7,
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"elements": [
"Li",
"Mg",
"Si"
],
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"density_atomic": 0.05152675441975566,
"volume": 135.85175466274194,
"volume_molar": 11.68740555817169,
"formula_full": "Li1 Mg4 Si2",
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"spacegroup": 123
},
{
"id": "jvasp-93263",
"created_at": "2022-09-04T14:36:01.944645Z",
"updated_at": "2022-09-04T14:36:01.944662Z",
"structure_string": "Ca1 Tl1 F3\n1.0\n0.001535 -4.479397 -0.008750\n-4.480310 0.006445 -0.009906\n-0.000172 0.017679 -4.479394\nCa Tl F\n1 1 3\ndirect\n0.491290 0.496463 0.494691 Ca\n0.017036 0.969298 0.968863 Tl\n0.471421 0.999012 0.514937 F\n0.988902 0.517577 0.514423 F\n0.471348 0.517650 0.997087 F\n",
"nsites": 5,
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"elements": [
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"Tl",
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],
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"volume": 89.89799004528228,
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"formula_full": "Ca1 Tl1 F3",
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"formula_anonymous": "ABC3",
"energy_above_hull": 0.0012699999999999,
"spacegroup": 160
},
{
"id": "jvasp-64278",
"created_at": "2022-09-04T14:36:01.943440Z",
"updated_at": "2022-09-04T14:36:01.943466Z",
"structure_string": "K1 Ba1 Zr1\n1.0\n0.000000 4.305853 4.305853\n4.305853 0.000000 4.305853\n4.305853 4.305853 0.000000\nK Ba Zr\n1 1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Zr\n",
"nsites": 3,
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"elements": [
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],
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},
{
"id": "jvasp-97715",
"created_at": "2022-09-04T14:36:01.940025Z",
"updated_at": "2022-09-04T14:36:01.940045Z",
"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n8.791259 0.000000 -2.777034\n0.000000 9.615205 0.000000\n0.034519 0.000000 9.988483\nLi B H C N O\n4 4 60 20 4 12\ndirect\n0.852451 0.677269 0.815270 Li\n0.647549 0.177269 0.184731 Li\n0.147549 0.322731 0.184730 Li\n0.352451 0.822731 0.815270 Li\n0.408296 0.337422 0.221972 B\n0.091704 0.837422 0.778028 B\n0.908296 0.162578 0.221972 B\n0.591704 0.662578 0.778028 B\n0.839505 0.102067 0.296088 H\n0.340361 0.227960 0.178387 H\n0.476354 0.368101 0.951885 H\n0.034394 0.210501 0.510208 H\n0.023646 0.868101 0.048115 H\n0.199204 0.300739 0.494843 H\n0.147971 0.524518 0.962397 H\n0.837193 0.594102 0.175574 H\n0.337982 0.508800 0.746841 H\n0.965606 0.789499 0.489793 H\n0.259809 0.083576 0.658425 H\n0.486002 0.867728 0.589213 H\n0.159639 0.727960 0.821613 H\n0.385559 0.495363 0.586802 H\n0.699204 0.199261 0.494844 H\n0.840361 0.272040 0.178387 H\n0.594711 0.586468 0.877544 H\n0.852029 0.475482 0.037603 H\n0.939833 0.344616 0.648642 H\n0.780903 0.411585 0.407510 H\n0.523646 0.631898 0.048115 H\n0.013999 0.367729 0.410787 H\n0.162018 0.008801 0.253159 H\n0.565423 0.319249 0.818135 H\n0.300796 0.800738 0.505156 H\n0.647971 0.975481 0.962397 H\n0.434577 0.680751 0.181865 H\n0.614442 0.504637 0.413198 H\n0.534394 0.289499 0.510208 H\n0.280903 0.088415 0.407510 H\n0.060167 0.655384 0.351358 H\n0.662807 0.094102 0.824427 H\n0.240191 0.583575 0.341575 H\n0.740191 0.916424 0.341575 H\n0.759809 0.416424 0.658426 H\n0.339505 0.397933 0.296087 H\n0.465606 0.710500 0.489792 H\n0.986002 0.632271 0.589213 H\n0.094711 0.913531 0.877544 H\n0.885559 0.004637 0.586802 H\n0.560167 0.844615 0.351358 H\n0.065423 0.180751 0.818135 H\n0.352029 0.024518 0.037603 H\n0.976354 0.131898 0.951886 H\n0.513999 0.132271 0.410787 H\n0.934577 0.819248 0.181865 H\n0.837982 0.991199 0.746841 H\n0.405290 0.413531 0.122456 H\n0.219097 0.588414 0.592490 H\n0.114442 -0.004637 0.413198 H\n0.719097 0.911585 0.592491 H\n0.439833 0.155384 0.648642 H\n0.660495 0.602066 0.703913 H\n0.659639 0.772039 0.821614 H\n0.662018 0.491199 0.253160 H\n0.337193 0.905898 0.175573 H\n0.162807 0.405898 0.824427 H\n0.800796 0.699261 0.505157 H\n0.905290 0.086468 0.122457 H\n0.160495 0.897933 0.703913 H\n0.162079 0.065571 0.348232 C\n0.004340 0.785062 0.115318 C\n0.871629 0.377144 0.717330 C\n0.094422 0.440151 0.891840 C\n0.837921 0.934429 0.651769 C\n0.337921 0.565570 0.651768 C\n0.995660 0.214937 0.884683 C\n0.504340 0.714937 0.115318 C\n0.495660 0.285063 0.884682 C\n0.405578 0.940150 0.108160 C\n0.662079 0.434429 0.348232 C\n0.918849 0.728147 0.562128 C\n0.905578 0.559849 0.108161 C\n0.418849 0.771853 0.562128 C\n0.581151 0.228147 0.437872 C\n0.628371 0.877143 0.282670 C\n0.081151 0.271853 0.437872 C\n0.594422 0.059849 0.891840 C\n0.371629 0.122856 0.717330 C\n0.128371 0.622856 0.282670 C\n0.573457 0.306481 0.310269 N\n0.073457 0.193519 0.310269 N\n0.926543 0.806481 0.689731 N\n0.426543 0.693518 0.689731 N\n0.148988 0.737033 0.199988 O\n0.449274 0.011752 0.806059 O\n0.648988 0.762967 0.199988 O\n0.572894 0.174950 0.974836 O\n0.550726 0.988247 0.193941 O\n0.072894 0.325050 0.974836 O\n0.949275 0.488248 0.806059 O\n0.427106 0.825050 0.025164 O\n0.851012 0.262967 0.800012 O\n0.351012 0.237033 0.800012 O\n0.927106 0.674949 0.025164 O\n0.050726 0.511752 0.193941 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
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"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-Li-N-O",
"density": 1.2174754299368726,
"density_atomic": 0.12304113725909664,
"volume": 845.2457634636428,
"volume_molar": 4.8944124657420405,
"formula_full": "Li4 B4 H60 C20 N4 O12",
"formula_reduced": "LiBH15C5NO3",
"formula_anonymous": "ABCD3E5F15",
"energy_above_hull": 4.234093705128205,
"spacegroup": 14
}
]
}