HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=97",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=95",
"results": [
{
"id": "jvasp-22963",
"created_at": "2022-09-04T14:38:07.270273Z",
"updated_at": "2022-09-04T14:38:07.270296Z",
"structure_string": "Sr4 Ta8 O24\n1.0\n5.649791 -0.000000 0.000000\n-0.000000 7.682876 0.000000\n0.000000 0.000000 11.119371\nSr Ta O\n4 8 24\ndirect\n0.961594 0.750000 0.460697 Sr\n0.461594 0.250000 0.039303 Sr\n0.038406 0.250000 0.539303 Sr\n0.538406 0.750000 0.960697 Sr\n0.463514 0.004329 0.357385 Ta\n0.036485 0.495672 0.857385 Ta\n0.536485 0.504329 0.642615 Ta\n0.963514 0.995672 0.142615 Ta\n0.536485 0.995672 0.642615 Ta\n0.963514 0.504329 0.142615 Ta\n0.463514 0.495672 0.357385 Ta\n0.036485 0.004329 0.857385 Ta\n0.638991 0.449333 0.212839 O\n0.281306 0.535145 0.524524 O\n0.781306 0.464855 0.975476 O\n0.138991 0.949334 0.287161 O\n0.638991 0.050667 0.212839 O\n0.861009 0.449333 0.712839 O\n0.361009 0.550667 0.787161 O\n0.861009 0.050667 0.712839 O\n0.361009 0.949334 0.787161 O\n0.138991 0.550667 0.287161 O\n0.218694 0.535145 0.024524 O\n0.467111 0.250000 0.646661 O\n0.781306 0.035145 0.975476 O\n0.281306 0.964855 0.524524 O\n0.532888 0.750000 0.353339 O\n0.032889 0.250000 0.146661 O\n0.218694 0.964855 0.024524 O\n0.967111 0.750000 0.853339 O\n0.357801 0.250000 0.370565 O\n0.857801 0.750000 0.129435 O\n0.642199 0.750000 0.629435 O\n0.142199 0.250000 0.870565 O\n0.718694 0.464855 0.475476 O\n0.718694 0.035145 0.475476 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ta",
"O"
],
"chemical_system": "O-Sr-Ta",
"density": 7.507184641235108,
"density_atomic": 0.0745875039207305,
"volume": 482.6545749306718,
"volume_molar": 8.073927190806868,
"formula_full": "Sr4 Ta8 O24",
"formula_reduced": "SrTa2O6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.2311528566666667,
"spacegroup": 62
},
{
"id": "jvasp-98091",
"created_at": "2022-09-04T14:35:49.579445Z",
"updated_at": "2022-09-04T14:35:49.579473Z",
"structure_string": "Sr2 V12 O22\n1.0\n5.972979 0.000000 0.000000\n-2.986490 5.172751 -0.000000\n-0.000000 0.000000 13.319985\nSr V O\n2 12 22\ndirect\n0.666667 0.333333 0.750000 Sr\n0.333333 0.666667 0.250000 Sr\n0.500000 0.000000 0.500000 V\n-0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.644467 V\n0.666667 0.333333 0.250000 V\n-0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.355532 V\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.144468 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.855532 V\n0.333333 0.666667 0.750000 V\n0.829795 0.170205 0.573184 O\n0.170205 0.340410 0.426816 O\n0.333333 0.666667 0.592515 O\n0.340410 0.170205 0.926816 O\n0.829795 0.659590 0.573184 O\n0.170205 0.829795 0.426816 O\n0.876830 0.123170 0.750000 O\n0.170205 0.340410 0.073184 O\n0.876830 0.753660 0.750000 O\n0.829795 0.170205 0.926816 O\n0.340410 0.170205 0.573184 O\n0.123170 0.876830 0.250000 O\n0.659590 0.829795 0.073184 O\n0.666667 0.333333 0.407485 O\n0.123170 0.246339 0.250000 O\n0.246339 0.123170 0.750000 O\n0.666667 0.333333 0.092515 O\n0.333333 0.666667 0.907485 O\n0.170205 0.829795 0.073184 O\n0.753660 0.876830 0.250000 O\n0.829795 0.659590 0.926816 O\n0.659590 0.829795 0.426816 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 4.5938339776268835,
"density_atomic": 0.08747545373033631,
"volume": 411.5440213774538,
"volume_molar": 6.884377849087433,
"formula_full": "Sr2 V12 O22",
"formula_reduced": "SrV6O11",
"formula_anonymous": "AB6C11",
"energy_above_hull": 3.515179445,
"spacegroup": 194
},
{
"id": "jvasp-97335",
"created_at": "2022-09-04T14:36:10.609103Z",
"updated_at": "2022-09-04T14:36:10.609130Z",
"structure_string": "Ba12 Sn8 As16\n1.0\n8.041075 0.012683 0.000000\n-3.091185 7.513612 0.000000\n0.000000 0.000000 20.073030\nBa Sn As\n12 8 16\ndirect\n0.987464 0.740832 0.936158 Ba\n0.990733 0.788997 0.683034 Ba\n0.509266 0.211002 0.183034 Ba\n0.490733 0.788997 0.816966 Ba\n0.006086 0.262193 0.561103 Ba\n0.009267 0.211003 0.316966 Ba\n0.993914 0.737807 0.438897 Ba\n0.506085 0.262193 0.938897 Ba\n0.487465 0.740832 0.563842 Ba\n0.012535 0.259167 0.063842 Ba\n0.493914 0.737807 0.061103 Ba\n0.512535 0.259167 0.436158 Ba\n0.525105 0.209456 0.622810 Sn\n0.901770 0.316710 0.758187 Sn\n0.401771 0.316710 0.741813 Sn\n0.098229 0.683289 0.241813 Sn\n0.598229 0.683289 0.258187 Sn\n0.974895 0.790543 0.122810 Sn\n0.025105 0.209457 0.877190 Sn\n0.474895 0.790543 0.377190 Sn\n0.217067 0.515403 0.698352 As\n0.752018 0.499080 0.064257 As\n0.252018 0.499080 0.435743 As\n0.247982 0.500919 0.935743 As\n0.247334 -0.000458 0.553892 As\n0.252666 0.000458 0.053892 As\n0.752666 0.000458 0.446108 As\n0.747333 -0.000458 0.946108 As\n0.283902 0.967907 0.317330 As\n0.783901 0.967906 0.182670 As\n0.716098 0.032093 0.682670 As\n0.282933 0.484596 0.198352 As\n0.782933 0.484596 0.301648 As\n0.717067 0.515403 0.801648 As\n0.216098 0.032093 0.817330 As\n0.747982 0.500919 0.564257 As\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"As"
],
"chemical_system": "As-Ba-Sn",
"density": 5.194667555692638,
"density_atomic": 0.02966504171200382,
"volume": 1213.549616733988,
"volume_molar": 20.300462808933688,
"formula_full": "Ba12 Sn8 As16",
"formula_reduced": "Ba3(SnAs2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.132850923333333,
"spacegroup": 14
},
{
"id": "jvasp-97832",
"created_at": "2022-09-04T14:35:46.778753Z",
"updated_at": "2022-09-04T14:35:46.778785Z",
"structure_string": "Ba12 B8 N16\n1.0\n4.262086 0.000000 0.000000\n0.000000 11.104663 0.000000\n0.000000 0.000000 14.832829\nBa B N\n12 8 16\ndirect\n0.903291 0.311996 0.386111 Ba\n0.096710 0.811996 0.113889 Ba\n0.596711 0.688004 0.886111 Ba\n0.773053 0.154932 0.092802 Ba\n0.273053 0.345068 0.907198 Ba\n0.226948 0.654932 0.407198 Ba\n0.726948 0.845068 0.592802 Ba\n0.651375 0.962143 0.329335 Ba\n0.151374 0.537857 0.670665 Ba\n0.348626 0.462143 0.170665 Ba\n0.848627 0.037857 0.829336 Ba\n0.403290 0.188004 0.613889 Ba\n0.596026 0.499886 0.520964 B\n0.096026 0.000114 0.479036 B\n0.903975 0.500113 0.020964 B\n0.403975 -0.000114 0.979037 B\n0.232853 0.858641 0.738528 B\n0.732854 0.641359 0.261472 B\n0.767148 0.358641 0.761472 B\n0.267147 0.141359 0.238528 B\n0.429802 0.399859 0.504674 N\n0.348819 0.966978 0.715270 N\n0.848820 0.533022 0.284730 N\n0.929803 0.100141 0.495326 N\n0.651182 0.466978 0.784730 N\n0.410139 0.245738 0.258362 N\n0.089861 0.754262 0.758363 N\n0.589862 0.745738 0.241638 N\n0.215527 0.889145 0.463235 N\n0.715527 0.610855 0.536765 N\n0.151181 0.033022 0.215270 N\n0.784474 0.389145 0.036765 N\n0.570199 0.899859 0.995326 N\n0.070198 0.600141 0.004674 N\n0.910140 0.254262 0.741638 N\n0.284474 0.110855 0.963235 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"B",
"N"
],
"chemical_system": "B-Ba-N",
"density": 4.632605825830688,
"density_atomic": 0.05128034270085383,
"volume": 702.0233895472892,
"volume_molar": 11.74356574629469,
"formula_full": "Ba12 B8 N16",
"formula_reduced": "Ba3(BN2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.656415119629629,
"spacegroup": 19
},
{
"id": "jvasp-96800",
"created_at": "2022-09-04T14:35:49.356816Z",
"updated_at": "2022-09-04T14:35:49.356843Z",
"structure_string": "Li2 Y2 P8 O24\n1.0\n6.451361 -0.000000 2.786838\n2.222067 7.728367 3.716724\n-0.010537 0.013118 8.885066\nLi Y P O\n2 2 8 24\ndirect\n0.205712 0.750000 0.250000 Li\n0.794287 0.250000 0.750000 Li\n0.701941 0.750000 0.250000 Y\n0.298058 0.250000 0.750000 Y\n0.495725 0.802847 0.903514 P\n0.504274 0.197153 0.096486 P\n0.191472 0.385752 0.340281 P\n0.808528 0.614249 0.659719 P\n0.082496 0.885752 0.840281 P\n0.917504 0.114248 0.159719 P\n0.202086 0.697154 0.596486 P\n0.797914 0.302847 0.403514 P\n0.334174 0.317304 0.456057 O\n0.892464 0.817305 0.956057 O\n0.254051 0.527077 0.731809 O\n0.665825 0.682696 0.543943 O\n0.343907 0.724765 0.414948 O\n0.034773 0.263904 0.420900 O\n0.939567 0.925621 0.200944 O\n0.323642 0.356190 0.155549 O\n0.512937 0.972924 0.768191 O\n0.965226 0.736097 0.579100 O\n0.280423 0.763905 0.920900 O\n0.066132 0.574380 0.299056 O\n0.487063 0.027077 0.231809 O\n0.745949 0.472923 0.268191 O\n0.060433 0.074380 0.799056 O\n0.719577 0.236096 0.079100 O\n0.835380 0.143810 0.344452 O\n0.516379 0.224765 0.914949 O\n0.164619 0.856191 0.655549 O\n0.483620 0.775236 0.085051 O\n0.676358 0.643810 0.844451 O\n0.933868 0.425621 0.700944 O\n0.107536 0.182696 0.043943 O\n0.656092 0.275236 0.585052 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Y",
"P",
"O"
],
"chemical_system": "Li-O-P-Y",
"density": 3.086761406631318,
"density_atomic": 0.08126602203792886,
"volume": 442.98956805339765,
"volume_molar": 7.41040426119211,
"formula_full": "Li2 Y2 P8 O24",
"formula_reduced": "LiY(PO3)4",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 2.960383858333333,
"spacegroup": 15
},
{
"id": "jvasp-95484",
"created_at": "2022-09-04T14:35:49.412809Z",
"updated_at": "2022-09-04T14:35:49.412824Z",
"structure_string": "Be12 F24\n1.0\n8.348981 -0.000000 -0.000000\n-0.000000 8.348981 0.000000\n-0.000000 0.000000 8.348981\nBe F\n12 24\ndirect\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.750000 0.000000 0.500000 Be\n0.000000 0.500000 0.750000 Be\n0.500000 0.750000 0.000000 Be\n0.000000 0.250000 0.500000 Be\n0.250000 0.000000 0.500000 Be\n0.500000 0.000000 0.250000 Be\n0.500000 0.000000 0.750000 Be\n0.250000 0.500000 0.000000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.250000 0.000000 Be\n0.857861 0.557303 0.857861 F\n0.357861 0.642139 0.942697 F\n0.942697 0.357861 0.642139 F\n0.642139 0.357861 0.942697 F\n0.942697 0.642139 0.357861 F\n0.142139 0.442697 0.857861 F\n0.357861 0.057303 0.357861 F\n0.557303 0.142139 0.142139 F\n0.142139 0.557303 0.142139 F\n0.442697 0.142139 0.857861 F\n0.857861 0.442697 0.142139 F\n0.142139 0.857861 0.442697 F\n0.857861 0.857861 0.557303 F\n0.642139 0.057303 0.642139 F\n0.357861 0.942697 0.642139 F\n0.642139 0.942697 0.357861 F\n0.557303 0.857861 0.857861 F\n0.642139 0.642139 0.057303 F\n0.857861 0.142139 0.442697 F\n0.057303 0.357861 0.357861 F\n0.442697 0.857861 0.142139 F\n0.057303 0.642139 0.642139 F\n0.142139 0.142139 0.557303 F\n0.357861 0.357861 0.057303 F\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Be",
"F"
],
"chemical_system": "Be-F",
"density": 1.6095735656732026,
"density_atomic": 0.061858884285683875,
"volume": 581.969759327385,
"volume_molar": 9.735288357591207,
"formula_full": "Be12 F24",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0123733333333331,
"spacegroup": 217
},
{
"id": "jvasp-88107",
"created_at": "2022-09-04T14:36:04.514748Z",
"updated_at": "2022-09-04T14:36:04.514775Z",
"structure_string": "Si12 O24\n1.0\n6.859275 0.000000 0.000000\n-3.429638 5.940307 -0.000000\n-0.000000 0.000000 13.574429\nSi O\n12 24\ndirect\n0.176540 0.772460 0.048717 Si\n0.227540 0.823460 0.284617 Si\n0.404080 0.227540 0.951283 Si\n0.595919 0.772460 0.951283 Si\n0.823459 0.595920 0.617950 Si\n0.176540 0.404081 0.617950 Si\n0.823459 0.227540 0.048717 Si\n0.772459 0.176541 0.284617 Si\n0.227540 0.404081 0.382050 Si\n0.595919 0.823460 0.715383 Si\n0.772459 0.595920 0.382050 Si\n0.404080 0.176541 0.715383 Si\n0.817418 0.817419 0.666667 O\n0.605654 0.394345 0.666667 O\n0.182582 -0.000000 0.000000 O\n0.211310 0.605655 0.333333 O\n0.812857 0.187142 0.166667 O\n0.187142 0.812858 0.166667 O\n0.605654 0.211310 0.000000 O\n0.500000 0.500000 0.362711 O\n0.500000 -0.000000 0.303955 O\n-0.000000 0.500000 0.029378 O\n0.394345 0.605655 0.666667 O\n0.394345 0.788691 0.000000 O\n0.187142 0.374285 0.500000 O\n0.182582 0.182582 0.666667 O\n0.500000 -0.000000 0.696045 O\n0.500000 0.500000 0.970622 O\n0.625715 0.812858 0.833333 O\n0.788690 0.394345 0.333333 O\n-0.000000 0.817419 0.333333 O\n-0.000000 0.500000 0.637289 O\n-0.000000 0.182582 0.333333 O\n0.812857 0.625715 0.500000 O\n0.817418 -0.000000 0.000000 O\n0.374285 0.187142 0.833333 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.1646250201663677,
"density_atomic": 0.06508693569816686,
"volume": 553.1063893827455,
"volume_molar": 9.252457033661841,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4826052,
"spacegroup": 181
},
{
"id": "jvasp-98590",
"created_at": "2022-09-04T14:35:48.146698Z",
"updated_at": "2022-09-04T14:35:48.146713Z",
"structure_string": "Ca8 Mn4 Ga4 O20\n1.0\n5.349898 -0.000003 -0.000001\n0.000003 5.580949 0.000004\n0.000001 -0.000007 14.917796\nCa Mn Ga O\n8 4 4 20\ndirect\n0.018507 0.525284 0.608554 Ca\n0.981488 0.474717 0.108555 Ca\n0.518508 0.974717 0.608554 Ca\n0.481488 0.025284 0.108556 Ca\n0.518511 0.974716 0.891445 Ca\n0.018509 0.525284 0.891445 Ca\n0.981488 0.474717 0.391445 Ca\n0.481490 0.025283 0.391446 Ca\n0.000000 -0.000002 0.500000 Mn\n0.499999 0.499998 0.500000 Mn\n0.499998 0.499999 -0.000000 Mn\n-0.000001 0.000001 0.000000 Mn\n0.047025 0.065664 0.749999 Ga\n0.952976 0.934339 0.250001 Ga\n0.547026 0.434337 0.750000 Ga\n0.452976 0.565664 0.250000 Ga\n0.738018 0.763455 0.015059 O\n0.901914 0.379023 0.750000 O\n0.965324 0.925952 0.642124 O\n0.465325 0.574052 0.642125 O\n0.098088 0.620980 0.250001 O\n0.261981 0.236544 0.984941 O\n0.034679 0.074052 0.357876 O\n0.761981 0.263454 0.984941 O\n0.238020 0.736548 0.484940 O\n0.965323 0.925948 0.857873 O\n0.238016 0.736545 0.015059 O\n0.738021 0.763451 0.484940 O\n0.598090 0.879021 0.250001 O\n0.534677 0.425946 0.357875 O\n0.261976 0.236549 0.515060 O\n0.401914 0.120979 0.750000 O\n0.034680 0.074053 0.142128 O\n0.465326 0.574051 0.857875 O\n0.761976 0.263449 0.515058 O\n0.534676 0.425950 0.142126 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.247293479452639,
"density_atomic": 0.0808247334572977,
"volume": 445.4082118194668,
"volume_molar": 7.450863742324236,
"formula_full": "Ca8 Mn4 Ga4 O20",
"formula_reduced": "Ca2MnGaO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.6819531007088124,
"spacegroup": 62
},
{
"id": "jvasp-88043",
"created_at": "2022-09-04T14:36:17.966845Z",
"updated_at": "2022-09-04T14:36:17.966868Z",
"structure_string": "Li2 Ge4 P6 O24\n1.0\n7.235785 -0.026865 4.206706\n2.407566 6.823557 4.206706\n-0.038118 -0.026865 8.369677\nLi Ge P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Li\n0.139897 0.139897 0.139897 Ge\n0.360103 0.360103 0.360104 Ge\n0.860103 0.860102 0.860105 Ge\n0.639897 0.639896 0.639898 Ge\n0.750000 0.461115 0.038885 P\n0.461115 0.038884 0.750001 P\n0.038885 0.750000 0.461116 P\n0.250000 0.538884 0.961117 P\n0.538884 0.961116 0.250001 P\n0.961115 0.249999 0.538886 P\n0.264040 0.055720 0.920166 O\n0.555721 0.764040 0.420166 O\n0.944279 0.079833 0.735961 O\n0.079835 0.735959 0.944280 O\n0.735959 0.944279 0.079835 O\n0.235960 0.579834 0.444280 O\n0.579834 0.444279 0.235960 O\n0.444279 0.235959 0.579835 O\n0.055721 0.920166 0.264041 O\n0.920165 0.264040 0.055722 O\n0.871931 0.697341 0.493432 O\n0.128069 0.302658 0.506570 O\n0.493430 0.871931 0.697342 O\n0.006570 0.802659 0.628069 O\n0.802659 0.628069 0.006571 O\n0.628069 0.006569 0.802660 O\n0.420166 0.555720 0.764042 O\n0.302659 0.506570 0.128069 O\n0.506570 0.128068 0.302659 O\n0.993430 0.197340 0.371932 O\n0.197341 0.371930 0.993431 O\n0.371931 0.993430 0.197342 O\n0.697341 0.493429 0.871932 O\n0.764040 0.420165 0.555722 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ge",
"P",
"O"
],
"chemical_system": "Ge-Li-O-P",
"density": 3.494610927783325,
"density_atomic": 0.08665758311716157,
"volume": 415.4281564872146,
"volume_molar": 6.949352316759206,
"formula_full": "Li2 Ge4 P6 O24",
"formula_reduced": "LiGe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy_above_hull": 2.686704466666667,
"spacegroup": 167
},
{
"id": "jvasp-61797",
"created_at": "2022-09-04T14:35:41.687354Z",
"updated_at": "2022-09-04T14:35:41.687383Z",
"structure_string": "H24 Au2 C8 N2\n1.0\n7.591195 0.000000 0.000000\n0.000000 7.591195 0.000000\n0.000000 -0.000000 5.438455\nH Au C N\n24 2 8 2\ndirect\n0.842467 0.119124 0.724672 H\n0.000000 0.278043 0.040889 H\n0.000000 0.721956 0.040889 H\n0.778043 0.500000 0.040889 H\n0.221956 0.500000 0.040889 H\n0.500000 0.221956 0.959112 H\n0.500000 0.778043 0.959112 H\n0.721956 0.000000 0.959112 H\n0.619124 0.342467 0.724672 H\n0.380875 0.657532 0.724672 H\n0.842467 0.880875 0.724672 H\n0.157532 0.119124 0.724672 H\n0.278043 0.000000 0.959112 H\n0.880875 0.842467 0.275329 H\n0.342467 0.619124 0.275329 H\n0.657532 0.380875 0.275329 H\n0.880875 0.157532 0.275329 H\n0.119124 0.842467 0.275329 H\n0.657532 0.619124 0.275329 H\n0.342467 0.380875 0.275329 H\n0.380875 0.342467 0.724672 H\n0.619124 0.657532 0.724672 H\n0.157532 0.880875 0.724672 H\n0.119124 0.157532 0.275329 H\n0.000000 0.500000 0.643794 Au\n0.500000 0.000000 0.356207 Au\n0.839023 0.000000 0.839278 C\n0.160976 0.000000 0.839278 C\n0.500000 0.660976 0.839278 C\n0.500000 0.339024 0.839278 C\n0.339024 0.500000 0.160723 C\n0.660976 0.500000 0.160723 C\n0.000000 0.839023 0.160723 C\n0.000000 0.160976 0.160723 C\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"H",
"Au",
"C",
"N"
],
"chemical_system": "Au-C-H-N",
"density": 2.8729691105994988,
"density_atomic": 0.11487001195384908,
"volume": 313.3977213692952,
"volume_molar": 5.242569977636544,
"formula_full": "H24 Au2 C8 N2",
"formula_reduced": "H12AuC4N",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 4.228913934444445,
"spacegroup": 129
},
{
"id": "jvasp-91387",
"created_at": "2022-09-04T14:36:31.449787Z",
"updated_at": "2022-09-04T14:36:31.449809Z",
"structure_string": "Fe12 B4 O20\n1.0\n3.017720 0.000000 0.000000\n0.000000 9.398753 -0.000000\n0.000000 0.000000 12.527160\nFe B O\n12 4 20\ndirect\n0.000000 0.000000 0.000000 Fe\n0.499998 0.500000 0.000000 Fe\n0.499998 0.000000 0.500000 Fe\n0.000000 0.000559 0.279003 Fe\n0.000000 -0.000560 0.720997 Fe\n0.000000 0.500559 0.220996 Fe\n0.000000 0.499440 0.779004 Fe\n0.499998 0.741618 0.388995 Fe\n0.499998 0.258382 0.611005 Fe\n0.499998 0.241617 0.111005 Fe\n0.499998 0.758383 0.888995 Fe\n0.000000 0.500000 0.500000 Fe\n0.499998 0.274745 0.358742 B\n0.499998 0.225255 0.858741 B\n0.499998 0.774745 0.141259 B\n0.499998 0.725255 0.641259 B\n0.499998 0.847808 0.237244 O\n0.499998 0.627512 0.141760 O\n0.000000 0.603573 0.356465 O\n0.000000 0.896426 0.856464 O\n0.000000 0.103573 0.143535 O\n0.499998 0.872487 0.641759 O\n0.499998 0.127513 0.358241 O\n0.499998 0.652191 0.737244 O\n0.499998 0.372488 0.858241 O\n0.000000 0.888650 0.424926 O\n0.000000 0.611349 0.924925 O\n0.000000 0.388651 0.075075 O\n0.499998 0.650585 0.545923 O\n0.000000 0.111349 0.575074 O\n0.000000 0.396427 0.643535 O\n0.499998 0.849413 0.045922 O\n0.499998 0.347809 0.262756 O\n0.499998 0.152191 0.762756 O\n0.499998 0.349415 0.454078 O\n0.499998 0.150586 0.954078 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-O",
"density": 4.8295201821781335,
"density_atomic": 0.10132128726286198,
"volume": 355.3053950706698,
"volume_molar": 5.943608616397178,
"formula_full": "Fe12 B4 O20",
"formula_reduced": "Fe3BO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 3.351057398148148,
"spacegroup": 55
},
{
"id": "jvasp-88123",
"created_at": "2022-09-04T14:35:56.172544Z",
"updated_at": "2022-09-04T14:35:56.172564Z",
"structure_string": "Ba3 Ta6 Si4 O23\n1.0\n9.155845 0.000000 0.000000\n-4.577923 7.929196 -0.000000\n0.000000 -0.000000 7.577091\nBa Ta Si O\n3 6 4 23\ndirect\n0.000000 0.590029 0.500000 Ba\n0.409972 0.409972 0.500000 Ba\n0.590029 0.000000 0.500000 Ba\n0.237418 0.000000 0.747488 Ta\n0.000000 0.237418 0.252512 Ta\n0.762583 0.762582 0.252512 Ta\n0.762583 0.762582 0.747488 Ta\n0.237418 0.000000 0.252512 Ta\n0.000000 0.237418 0.747488 Ta\n0.333334 0.666667 0.212408 Si\n0.666668 0.333333 0.212408 Si\n0.666668 0.333333 0.787592 Si\n0.333334 0.666667 0.787592 Si\n0.701259 0.514975 0.290618 O\n0.813717 0.298742 0.709382 O\n0.000000 0.826826 0.269502 O\n0.000000 0.826826 0.730498 O\n0.514975 0.701259 0.290618 O\n0.666668 0.333333 0.000000 O\n0.000000 0.279236 0.000000 O\n0.701259 0.514975 0.709382 O\n0.173175 0.173175 0.269502 O\n0.485026 0.186284 0.290618 O\n0.826826 0.000000 0.730498 O\n0.279236 0.000000 0.000000 O\n0.813717 0.298742 0.290618 O\n0.514975 0.701259 0.709382 O\n0.826826 0.000000 0.269502 O\n0.720765 0.720765 0.000000 O\n0.333334 0.666667 0.000000 O\n0.186284 0.485026 0.290618 O\n0.298742 0.813716 0.709382 O\n0.186284 0.485026 0.709382 O\n0.173175 0.173175 0.730498 O\n0.485026 0.186284 0.709382 O\n0.298742 0.813716 0.290618 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-Ta",
"density": 5.97096497526058,
"density_atomic": 0.06544438827277974,
"volume": 550.0853617875969,
"volume_molar": 9.20192077416787,
"formula_full": "Ba3 Ta6 Si4 O23",
"formula_reduced": "Ba3Ta6Si4O23",
"formula_anonymous": "A3B4C6D23",
"energy_above_hull": 3.785331889166666,
"spacegroup": 189
}
]
}