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"results": [
{
"id": "jvasp-112709",
"created_at": "2022-09-04T14:38:42.492501Z",
"updated_at": "2022-09-04T14:38:42.492519Z",
"structure_string": "Ba2 Sr1 P2 O8\n1.0\n5.182405 -0.006301 5.635484\n2.193079 4.695504 5.635484\n-0.009911 -0.006301 7.656102\nBa Sr P O\n2 1 2 8\ndirect\n0.206747 0.206747 0.206747 Ba\n0.793252 0.793252 0.793252 Ba\n0.000000 0.000000 0.000000 Sr\n0.403578 0.403578 0.403578 P\n0.596421 0.596421 0.596421 P\n0.276295 0.734287 0.276294 O\n0.276295 0.276295 0.734287 O\n0.734287 0.276295 0.276294 O\n0.723705 0.265713 0.723705 O\n0.723705 0.723705 0.265712 O\n0.265713 0.723705 0.723705 O\n0.329850 0.329850 0.329850 O\n0.670149 0.670150 0.670149 O\n",
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{
"id": "jvasp-112798",
"created_at": "2022-09-04T14:38:42.491641Z",
"updated_at": "2022-09-04T14:38:42.491669Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.590657 -0.000001 -0.000030\n0.000001 6.298502 -0.000008\n-0.000019 0.000013 8.383821\nLi Mn P O\n4 4 4 16\ndirect\n0.000006 0.000001 0.500000 Li\n0.499995 -0.000001 0.000000 Li\n0.000006 0.499999 0.500000 Li\n0.499995 0.500000 0.000000 Li\n0.500013 0.249998 0.680231 Mn\n0.500002 0.750001 0.319769 Mn\n0.000005 0.249999 0.180229 Mn\n0.999984 0.750001 0.819770 Mn\n0.500003 0.250001 0.350896 P\n0.000003 0.250000 0.850893 P\n0.499997 0.749998 0.649104 P\n-0.000004 0.750000 0.149105 P\n0.499998 0.052869 0.240845 O\n0.999999 0.052868 0.740843 O\n0.499999 0.947129 0.759155 O\n1.000000 0.947131 0.259156 O\n0.500000 0.552866 0.759154 O\n1.000000 0.552867 0.259156 O\n0.222388 0.750000 0.035979 O\n0.777609 0.250000 0.964019 O\n0.222399 0.249999 0.964018 O\n0.722400 0.250000 0.464019 O\n0.777599 0.750000 0.035983 O\n0.277603 0.749999 0.535978 O\n1.000000 0.447133 0.740844 O\n0.277610 0.250000 0.464023 O\n0.722393 0.749999 0.535980 O\n0.499998 0.447133 0.240846 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09484532180167816,
"volume": 295.2175127682953,
"volume_molar": 6.349433631099184,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-116484",
"created_at": "2022-09-04T14:38:42.938285Z",
"updated_at": "2022-09-04T14:38:42.938310Z",
"structure_string": "Li4 Mn2 Sn2 S8\n1.0\n6.828645 0.000000 0.000000\n-0.000000 5.035991 4.041024\n-0.000000 0.033445 10.240983\nLi Mn Sn S\n4 2 2 8\ndirect\n0.338507 0.165151 0.225840 Li\n0.661492 0.165151 0.725840 Li\n0.833187 0.913454 0.479125 Li\n0.166813 0.913455 0.979125 Li\n0.169762 0.418686 0.475933 Mn\n0.830237 0.418687 0.975932 Mn\n0.669454 0.667216 0.227192 Sn\n0.330545 0.667217 0.727191 Sn\n0.333538 0.539728 0.229344 S\n0.666461 0.539729 0.729343 S\n0.839020 0.293701 0.476576 S\n0.160979 0.293701 0.976575 S\n0.832151 0.789869 0.975747 S\n0.167849 0.789869 0.475748 S\n0.676169 0.047126 0.225341 S\n0.323831 0.047127 0.725340 S\n",
"nsites": 16,
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"elements": [
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"S"
],
"chemical_system": "Li-Mn-S-Sn",
"density": 2.985767563867398,
"density_atomic": 0.045551056056793715,
"volume": 351.25420539209824,
"volume_molar": 13.22063917133229,
"formula_full": "Li4 Mn2 Sn2 S8",
"formula_reduced": "Li2MnSnS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.8666848676724137,
"spacegroup": 7
},
{
"id": "jvasp-110699",
"created_at": "2022-09-04T14:38:38.635170Z",
"updated_at": "2022-09-04T14:38:38.635194Z",
"structure_string": "Rb2 In1 Hg1 Br6\n1.0\n6.877788 -0.000000 3.970893\n2.292596 6.484441 3.970893\n-0.000000 -0.000000 7.941786\nRb In Hg Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.756230 0.243770 0.243770 Br\n0.243770 0.243770 0.756230 Br\n0.243771 0.756230 0.756230 Br\n0.243771 0.756230 0.243770 Br\n0.756230 0.243770 0.756230 Br\n0.756231 0.756230 0.243769 Br\n",
"nsites": 10,
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"elements": [
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"Hg",
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],
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"density_atomic": 0.02823322515018863,
"volume": 354.1926204606203,
"volume_molar": 21.329978165671115,
"formula_full": "Rb2 In1 Hg1 Br6",
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},
{
"id": "jvasp-119335",
"created_at": "2022-09-04T14:38:30.653283Z",
"updated_at": "2022-09-04T14:38:30.653310Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n7.252536 -0.012218 -0.524852\n3.483960 6.283891 3.504176\n-0.020361 -0.030693 7.259904\nLi Mn Si O\n6 4 4 16\ndirect\n0.783432 0.253823 0.451001 Li\n0.283443 0.253819 0.951009 Li\n0.534188 0.751528 0.205658 Li\n0.034191 0.751532 0.705655 Li\n0.961478 0.749425 0.289132 Li\n0.461473 0.749440 0.789128 Li\n0.582623 0.009429 0.389082 Mn\n0.907669 0.489499 0.099100 Mn\n0.082620 0.009430 0.889080 Mn\n0.407687 0.489501 0.599123 Mn\n0.825366 0.506033 0.666975 Si\n0.325356 0.506032 0.166976 Si\n0.675029 0.994426 0.836850 Si\n0.175026 0.994429 0.336848 Si\n0.118939 0.518048 0.250258 O\n0.246672 0.723387 0.928455 O\n0.746672 0.723383 0.428450 O\n-0.002579 0.501349 0.833768 O\n0.497402 0.501349 0.333779 O\n0.618960 0.518050 0.750283 O\n0.436801 0.292242 0.149014 O\n0.859436 0.978994 0.998981 O\n0.451082 0.204883 0.767493 O\n0.951072 0.204881 0.267488 O\n0.758989 0.000222 0.628128 O\n0.258987 0.000226 0.128124 O\n0.359429 0.979001 0.498979 O\n0.653560 0.776773 0.967569 O\n0.936792 0.292240 0.649017 O\n0.153567 0.776768 0.467572 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.1502178064016846,
"density_atomic": 0.09037700723394454,
"volume": 331.94283499943504,
"volume_molar": 6.663354922133507,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.833304645517241,
"spacegroup": 1
},
{
"id": "jvasp-111146",
"created_at": "2022-09-04T14:38:38.450537Z",
"updated_at": "2022-09-04T14:38:38.450577Z",
"structure_string": "Li2 Mn1 Cr1 O4\n1.0\n3.704813 -0.031720 -3.571962\n-0.690789 3.639896 -3.572086\n0.026640 0.031718 5.146281\nLi Mn Cr O\n2 1 1 4\ndirect\n0.250016 0.750015 0.500005 Li\n0.500003 0.500010 0.000001 Li\n0.000001 0.000008 0.000009 Mn\n0.749996 0.250000 0.500001 Cr\n0.516601 0.016600 0.499992 O\n0.231174 0.231166 0.999995 O\n0.983385 0.483391 0.499995 O\n0.768822 0.768815 0.000002 O\n",
"nsites": 8,
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"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.37584001562735,
"density_atomic": 0.11406911115384914,
"volume": 70.13292134108164,
"volume_molar": 5.27937905282502,
"formula_full": "Li2 Mn1 Cr1 O4",
"formula_reduced": "Li2MnCrO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.6546248301724136,
"spacegroup": 119
},
{
"id": "jvasp-112806",
"created_at": "2022-09-04T14:38:42.722593Z",
"updated_at": "2022-09-04T14:38:42.722620Z",
"structure_string": "Li6 Si2 Ni6 O16\n1.0\n5.029030 -0.012362 0.000002\n-1.301772 9.463353 0.000007\n-0.000000 -0.000000 5.551767\nLi Si Ni O\n6 2 6 16\ndirect\n0.000000 0.000000 0.499999 Li\n0.500000 0.499999 0.500000 Li\n0.500001 0.000000 0.244124 Li\n-0.000002 0.500000 0.244123 Li\n0.500001 0.000000 0.755876 Li\n-0.000001 0.500000 0.755877 Li\n0.750000 0.250000 -0.000000 Si\n0.250000 0.750000 0.000000 Si\n0.250000 0.250000 0.753918 Ni\n0.250000 0.250000 0.246084 Ni\n0.250001 0.749999 0.500001 Ni\n0.750000 0.750000 0.753917 Ni\n0.750000 0.750000 0.246084 Ni\n0.750001 0.250000 0.500000 Ni\n0.140712 0.858140 0.760139 O\n0.640712 0.358141 0.760141 O\n0.359287 0.641859 0.239862 O\n0.859288 0.141860 0.239860 O\n0.140712 0.858140 0.239862 O\n0.640712 0.358140 0.239860 O\n0.623495 0.860331 0.500001 O\n0.420244 0.148465 0.000001 O\n0.876505 0.639669 0.500000 O\n0.376501 0.139670 0.500001 O\n0.579756 0.851534 0.000000 O\n0.079758 0.351535 0.000000 O\n0.920243 0.648465 0.000000 O\n0.859289 0.141860 0.760140 O\n0.123499 0.360330 0.500000 O\n0.359288 0.641860 0.760138 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.438337961704871,
"density_atomic": 0.11358150876743224,
"volume": 264.12750037884723,
"volume_molar": 5.302043286227906,
"formula_full": "Li6 Si2 Ni6 O16",
"formula_reduced": "Li3SiNi3O8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.1706182533333336,
"spacegroup": 10
},
{
"id": "jvasp-22889",
"created_at": "2022-09-04T14:38:30.657752Z",
"updated_at": "2022-09-04T14:38:30.657779Z",
"structure_string": "Na6 In4 P6 O24\n1.0\n6.382485 0.011830 -1.891717\n-2.748884 8.534764 -0.257511\n0.001991 -0.018999 8.970201\nNa In P O\n6 4 6 24\ndirect\n0.000000 0.500000 0.500000 Na\n0.750001 0.723471 0.276529 Na\n0.750000 0.014245 0.985754 Na\n0.500000 0.500000 0.500000 Na\n0.250001 0.985754 0.014246 Na\n0.250000 0.276529 0.723471 Na\n0.654911 0.070691 0.382094 In\n0.845090 0.617905 0.929309 In\n0.154911 0.382094 0.070691 In\n0.345090 0.929308 0.617906 In\n0.133603 0.136105 0.340081 P\n0.633603 0.340081 0.136105 P\n0.250000 0.725183 0.274817 P\n0.866398 0.863894 0.659919 P\n0.366398 0.659919 0.863895 P\n0.750000 0.274817 0.725183 P\n0.672267 0.934325 0.592243 O\n0.172266 0.592242 0.934326 O\n0.327734 0.065674 0.407757 O\n0.827735 0.407757 0.065674 O\n0.781935 0.260315 0.560872 O\n0.668119 0.439405 0.286795 O\n0.718066 0.439127 0.739685 O\n0.218066 0.739685 0.439128 O\n0.281935 0.560872 0.260315 O\n0.543862 0.154502 0.746327 O\n0.956139 0.253672 0.845498 O\n0.456139 0.845497 0.253673 O\n0.043862 0.746327 0.154502 O\n0.168118 0.286795 0.439405 O\n0.583068 0.666762 0.993525 O\n0.416933 0.333237 0.006475 O\n0.083068 0.993524 0.666763 O\n0.378392 0.834716 0.839217 O\n0.121609 0.160782 0.165283 O\n0.621609 0.165283 0.160782 O\n0.878392 0.839217 0.834717 O\n0.831882 0.713204 0.560595 O\n0.916933 0.006475 0.333237 O\n0.331882 0.560594 0.713204 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.9644108961112967,
"density_atomic": 0.08182843863337529,
"volume": 488.82760893454514,
"volume_molar": 7.359471670945162,
"formula_full": "Na6 In4 P6 O24",
"formula_reduced": "Na3In2(PO4)3",
"formula_anonymous": "A2B3C3D12",
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"spacegroup": 15
},
{
"id": "jvasp-110378",
"created_at": "2022-09-04T14:38:38.417425Z",
"updated_at": "2022-09-04T14:38:38.417453Z",
"structure_string": "Rb2 Na1 Sc1 I6\n1.0\n7.246852 0.000000 4.183972\n2.415617 6.832397 4.183972\n0.000000 0.000000 8.367944\nRb Na Sc I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Sc\n0.757926 0.242074 0.242073 I\n0.242074 0.242074 0.757926 I\n0.242074 0.757927 0.757926 I\n0.242074 0.757927 0.242073 I\n0.757926 0.242074 0.757926 I\n0.757926 0.757927 0.242073 I\n",
"nsites": 10,
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"elements": [
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"I"
],
"chemical_system": "I-Na-Rb-Sc",
"density": 4.009051480718845,
"density_atomic": 0.02413563611893678,
"volume": 414.32510627528137,
"volume_molar": 24.951241103917038,
"formula_full": "Rb2 Na1 Sc1 I6",
"formula_reduced": "Rb2NaScI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-27208",
"created_at": "2022-09-04T14:38:32.396587Z",
"updated_at": "2022-09-04T14:38:32.396608Z",
"structure_string": "Ba2 U1 Fe1 O6\n1.0\n5.053656 -0.000000 2.917730\n1.684552 4.764633 2.917730\n-0.000000 -0.000000 5.835459\nBa U Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Fe\n0.758606 0.241394 0.241394 O\n0.758606 0.758605 0.241394 O\n0.241394 0.241394 0.758606 O\n0.758606 0.241394 0.758606 O\n0.241394 0.758605 0.241395 O\n0.241394 0.758605 0.758606 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.853257140641185,
"density_atomic": 0.07116883344984012,
"volume": 140.5109444016391,
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"formula_full": "Ba2 U1 Fe1 O6",
"formula_reduced": "Ba2UFeO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.511394444,
"spacegroup": 225
},
{
"id": "jvasp-56672",
"created_at": "2022-09-04T14:38:30.919075Z",
"updated_at": "2022-09-04T14:38:30.919097Z",
"structure_string": "Y2 Mo2 Cl2 O8\n1.0\n6.094277 -0.002274 1.518874\n1.778964 5.828850 1.518874\n0.009334 0.006908 6.859892\nY Mo Cl O\n2 2 2 8\ndirect\n0.778352 0.778353 0.110256 Y\n0.221646 0.221648 0.889743 Y\n0.362654 0.362654 0.269265 Mo\n0.637345 0.637347 0.730734 Mo\n0.990215 0.990217 0.762517 Cl\n0.009784 0.009784 0.237482 Cl\n0.889515 0.509246 0.846258 O\n0.110483 0.490755 0.153740 O\n0.457696 0.457698 0.798704 O\n0.294801 0.294802 0.535285 O\n0.542302 0.542303 0.201295 O\n0.705198 0.705199 0.464714 O\n0.490754 0.110484 0.153740 O\n0.509244 0.889517 0.846259 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 243.58118530232534,
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"formula_full": "Y2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-111969",
"created_at": "2022-09-04T14:38:42.717168Z",
"updated_at": "2022-09-04T14:38:42.717193Z",
"structure_string": "Li8 Ni6 O4 F12\n1.0\n5.021341 -0.008359 0.881867\n-1.561266 11.195563 -0.814004\n-0.000324 -0.008179 5.090821\nLi Ni O F\n8 6 4 12\ndirect\n0.016780 -0.001253 0.011968 Li\n0.516779 0.498747 0.011968 Li\n0.108230 0.126240 0.488011 Li\n0.608229 0.626240 0.488010 Li\n0.259238 0.247238 0.989078 Li\n0.759236 0.747237 0.989077 Li\n0.365747 0.377757 0.510929 Li\n0.865746 0.877757 0.510929 Li\n0.062505 0.562509 0.750001 Ni\n0.180509 0.682382 0.249194 Ni\n0.944487 0.442620 0.250811 Ni\n0.562506 0.062509 0.750002 Ni\n0.680513 0.182383 0.249195 Ni\n0.444485 0.942619 0.250811 Ni\n0.259927 0.534497 0.388908 O\n0.759931 0.034497 0.388911 O\n0.365067 0.090505 0.111096 O\n0.865069 0.590505 0.111096 O\n0.040223 0.279380 0.350553 F\n0.918565 0.150004 0.880410 F\n0.418563 0.650004 0.880409 F\n0.706446 0.474997 0.619595 F\n0.206445 0.974997 0.619597 F\n0.438295 0.217862 0.617586 F\n0.938293 0.717861 0.617585 F\n0.186705 0.407144 0.882416 F\n0.686704 0.907144 0.882417 F\n0.584776 0.345617 0.149450 F\n0.084776 0.845617 0.149451 F\n0.540221 0.779380 0.350553 F\n",
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],
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"density": 4.060846180181761,
"density_atomic": 0.10485699464964386,
"volume": 286.10394662023526,
"volume_molar": 5.743194128461943,
"formula_full": "Li8 Ni6 O4 F12",
"formula_reduced": "Li4Ni3(OF3)2",
"formula_anonymous": "A2B3C4D6",
"energy_above_hull": 0.6719170596666666,
"spacegroup": 2
}
]
}