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{
"id": "jvasp-119710",
"created_at": "2022-09-04T14:38:50.430758Z",
"updated_at": "2022-09-04T14:38:50.430784Z",
"structure_string": "Sm4 Mo4 O14\n1.0\n6.389721 -0.000000 3.689107\n2.129907 6.024287 3.689107\n-0.000000 -0.000000 7.378215\nSm Mo O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Sm\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.625000 0.625000 0.625000 Mo\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.625000 Mo\n0.625000 0.625000 0.125000 Mo\n0.958637 0.958638 0.541363 O\n0.250000 0.250000 0.250000 O\n0.708637 0.708638 0.291363 O\n0.541363 0.958638 0.958637 O\n0.541363 0.958638 0.541363 O\n0.291363 0.708638 0.708637 O\n0.958637 0.541363 0.958637 O\n0.000000 0.000000 0.000000 O\n0.708637 0.291363 0.291363 O\n0.958637 0.541363 0.541363 O\n0.291363 0.708638 0.291363 O\n0.291363 0.291363 0.708637 O\n0.541363 0.541363 0.958637 O\n0.708637 0.291363 0.708637 O\n",
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{
"id": "jvasp-119206",
"created_at": "2022-09-04T14:38:50.240135Z",
"updated_at": "2022-09-04T14:38:50.240161Z",
"structure_string": "Ce8 S8 Cl4 O2\n1.0\n9.251590 -0.038560 0.000000\n-4.743774 7.942922 0.000000\n-0.000000 -0.000000 6.915962\nCe S Cl O\n8 8 4 2\ndirect\n0.317781 0.682219 0.710503 Ce\n0.682219 0.317781 0.210504 Ce\n0.195418 0.804582 0.263305 Ce\n0.192817 0.391861 0.244177 Ce\n0.608139 0.807183 0.244177 Ce\n0.804582 0.195418 0.763305 Ce\n0.807183 0.608138 0.744177 Ce\n0.391862 0.192817 0.744177 Ce\n0.869771 0.130229 0.140785 S\n0.130230 0.869770 0.640785 S\n0.948455 0.469846 0.479005 S\n0.530154 0.051545 0.479005 S\n0.051545 0.530154 0.979005 S\n0.469846 0.948454 0.979005 S\n0.461117 0.538883 0.958052 S\n0.538883 0.461117 0.458052 S\n0.132179 0.263374 0.639861 Cl\n0.736626 0.867821 0.639861 Cl\n0.867821 0.736625 0.139861 Cl\n0.263374 0.132179 0.139861 Cl\n0.334068 0.665932 0.365167 O\n0.665933 0.334067 0.865167 O\n",
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"elements": [
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"density_atomic": 0.043396610635439634,
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"formula_full": "Ce8 S8 Cl4 O2",
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"formula_anonymous": "AB2C4D4",
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},
{
"id": "jvasp-119553",
"created_at": "2022-09-04T14:38:51.306909Z",
"updated_at": "2022-09-04T14:38:51.306933Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n4.790584 -0.131475 -0.290517\n-1.811595 6.407262 -0.310643\n0.034837 -0.003621 8.033863\nLi Mn P O\n2 2 4 14\ndirect\n0.436778 0.522841 0.931233 Li\n0.060875 0.972962 0.441364 Li\n0.508541 0.500922 0.497709 Mn\n0.009818 0.007000 -0.000850 Mn\n0.564798 0.160435 0.763169 P\n0.125446 0.739863 0.695132 P\n0.890853 0.269392 0.300002 P\n0.450120 0.841815 0.230006 P\n0.192662 0.933315 0.201839 O\n0.696248 0.411462 0.316415 O\n0.359710 0.671967 0.352626 O\n0.700852 0.029273 0.338966 O\n0.141664 0.286460 0.434150 O\n0.879218 0.715568 0.557907 O\n0.815656 0.069895 0.803487 O\n0.660505 0.335648 0.645431 O\n0.319459 0.592782 0.687437 O\n0.977862 0.259749 0.119949 O\n0.038148 0.751732 0.874743 O\n0.416251 0.219583 0.912161 O\n0.322717 0.972142 0.648499 O\n0.580733 0.785874 0.073765 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.08989091034128717,
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"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 1
},
{
"id": "jvasp-122464",
"created_at": "2022-09-04T14:38:50.386520Z",
"updated_at": "2022-09-04T14:38:50.386549Z",
"structure_string": "Sr7 Ca1 Ir2 O12\n1.0\n6.867260 0.013857 -0.100282\n-0.101959 6.866517 -0.100282\n0.013625 0.013857 6.867979\nSr Ca Ir O\n7 1 2 12\ndirect\n0.136001 0.864000 0.500000 Sr\n0.500001 0.136001 0.864000 Sr\n0.864000 0.500001 0.136001 Sr\n0.000000 0.365998 0.634003 Sr\n0.634003 0.000000 0.365998 Sr\n0.365997 0.634003 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500001 0.500000 Ca\n0.746400 0.746401 0.746400 Ir\n0.253600 0.253601 0.253600 Ir\n0.332407 0.200813 0.539872 O\n0.689941 0.823492 0.033678 O\n0.823491 0.033679 0.689941 O\n0.033678 0.689942 0.823491 O\n0.310059 0.966323 0.176509 O\n0.460128 0.799188 0.667594 O\n0.176510 0.310059 0.966322 O\n0.799188 0.667595 0.460128 O\n0.667594 0.460129 0.799188 O\n0.539872 0.332407 0.200813 O\n0.966322 0.176510 0.310059 O\n0.200813 0.539873 0.332406 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.06792586510357587,
"volume": 323.8825146570248,
"volume_molar": 8.865754968033484,
"formula_full": "Sr7 Ca1 Ir2 O12",
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{
"id": "jvasp-111699",
"created_at": "2022-09-04T14:38:53.522505Z",
"updated_at": "2022-09-04T14:38:53.522531Z",
"structure_string": "Eu2 Ge14 Rh6\n1.0\n6.996573 -0.009886 4.520516\n2.456232 6.551264 4.520516\n-0.014286 -0.009886 8.329881\nEu Ge Rh\n2 14 6\ndirect\n0.500000 0.499999 0.500001 Eu\n0.000000 0.000000 0.000000 Eu\n0.749999 0.749999 0.750002 Ge\n0.250000 0.250000 0.250001 Ge\n0.333070 0.148446 0.924747 Ge\n0.148447 0.924745 0.333072 Ge\n0.924746 0.333070 0.148448 Ge\n0.424745 0.648446 0.833072 Ge\n0.833070 0.424745 0.648448 Ge\n0.666929 0.851552 0.075256 Ge\n0.851553 0.075253 0.666930 Ge\n0.075254 0.666928 0.851554 Ge\n0.166929 0.575253 0.351554 Ge\n0.575254 0.351552 0.166930 Ge\n0.351553 0.166928 0.575255 Ge\n0.648447 0.833070 0.424747 Ge\n0.432944 0.749999 0.067057 Rh\n0.932944 0.567055 0.250001 Rh\n0.250000 0.932943 0.567057 Rh\n0.567055 0.249999 0.932946 Rh\n0.750000 0.067055 0.432945 Rh\n0.067055 0.432944 0.750001 Rh\n",
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"volume": 382.6406264091696,
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"formula_full": "Eu2 Ge14 Rh6",
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},
{
"id": "jvasp-117016",
"created_at": "2022-09-04T14:38:49.207031Z",
"updated_at": "2022-09-04T14:38:49.207059Z",
"structure_string": "Mn2 Ni2 P4 O14\n1.0\n4.511735 -0.007215 -0.002897\n-1.448005 6.391627 0.007667\n0.005433 -0.008442 8.371133\nMn Ni P O\n2 2 4 14\ndirect\n0.538246 0.713491 0.700030 Mn\n0.538242 0.213495 0.200032 Mn\n0.538408 0.713461 0.321490 Ni\n0.538407 0.213459 0.821492 Ni\n0.129488 0.497262 0.998228 P\n0.129489 0.997266 0.498229 P\n0.947163 0.929642 0.998213 P\n0.947163 0.429642 0.498213 P\n0.253187 0.589107 0.506732 O\n0.253191 0.089103 0.006732 O\n0.753810 0.957654 0.851088 O\n0.753808 0.457656 0.351089 O\n0.322912 0.969298 0.351124 O\n0.322912 0.469296 0.851122 O\n0.303960 0.508226 0.154784 O\n0.772661 0.418685 0.654758 O\n0.303962 0.008230 0.654784 O\n0.823511 0.337753 0.006748 O\n0.038250 0.213427 0.456800 O\n0.038250 0.713424 0.956800 O\n0.772661 0.918684 0.154758 O\n0.823512 0.837756 0.506748 O\n",
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],
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"density": 3.9577408166433945,
"density_atomic": 0.09116752355776546,
"volume": 241.3140024151296,
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"formula_full": "Mn2 Ni2 P4 O14",
"formula_reduced": "MnNiP2O7",
"formula_anonymous": "ABC2D7",
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},
{
"id": "jvasp-119511",
"created_at": "2022-09-04T14:38:50.219937Z",
"updated_at": "2022-09-04T14:38:50.219947Z",
"structure_string": "Mn4 C6 N12\n1.0\n3.035458 -0.024232 -9.364990\n4.522877 2.621931 -0.000000\n-0.051642 0.089084 28.111784\nMn C N\n4 6 12\ndirect\n0.999974 0.000019 0.165984 Mn\n0.999975 0.000008 0.665985 Mn\n0.000031 0.999981 0.834035 Mn\n0.000029 0.999990 0.334035 Mn\n0.977582 0.674186 0.075865 C\n0.000006 0.674127 0.750011 C\n0.022419 0.651765 0.424153 C\n0.977583 0.348233 0.575866 C\n0.022420 0.325815 0.924153 C\n0.000004 0.325868 0.250010 C\n0.106350 0.637243 0.408903 N\n0.017903 0.362806 0.546079 N\n0.875570 0.380804 0.165306 N\n0.106351 0.256406 0.908903 N\n0.124432 0.256373 0.334712 N\n0.893658 0.743591 0.091118 N\n0.893659 0.362752 0.591118 N\n0.982098 0.637195 0.453940 N\n0.124434 0.619194 0.834713 N\n0.017902 0.619292 0.046078 N\n0.982099 0.380708 0.953940 N\n0.875572 0.743626 0.665307 N\n",
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],
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"volume": 221.77464729776432,
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"formula_full": "Mn4 C6 N12",
"formula_reduced": "Mn2(CN2)3",
"formula_anonymous": "A2B3C6",
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"spacegroup": 167
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{
"id": "jvasp-119597",
"created_at": "2022-09-04T14:38:51.458982Z",
"updated_at": "2022-09-04T14:38:51.459011Z",
"structure_string": "Si2 Hg4 O4 F12\n1.0\n7.374745 0.000000 0.000000\n-0.000000 4.370241 2.328751\n-0.000000 0.549107 9.199310\nSi Hg O F\n2 4 4 12\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.498565 0.812052 0.687110 Hg\n-0.001434 0.187949 0.812890 Hg\n0.501434 0.187948 0.312890 Hg\n0.001434 0.812052 0.187110 Hg\n0.056341 0.603850 -0.000644 O\n0.556341 0.396150 0.500644 O\n0.943658 0.396150 0.000644 O\n0.443659 0.603850 0.499356 O\n0.355943 0.030803 0.844237 F\n0.855943 0.969198 0.655763 F\n0.360690 0.715676 0.155121 F\n0.860690 0.284324 0.344879 F\n0.639309 0.284324 0.844879 F\n0.622335 0.716284 0.993234 F\n0.877664 0.716284 0.493234 F\n0.377664 0.283716 0.006766 F\n0.122335 0.283717 0.506766 F\n0.144056 0.030803 0.344237 F\n0.139310 0.715677 0.655120 F\n0.644056 0.969197 0.155763 F\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.07663955674356418,
"volume": 287.0580276659475,
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"formula_full": "Si2 Hg4 O4 F12",
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"formula_anonymous": "AB2C2D6",
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"spacegroup": 14
},
{
"id": "jvasp-119036",
"created_at": "2022-09-04T14:38:50.040421Z",
"updated_at": "2022-09-04T14:38:50.040448Z",
"structure_string": "Tb6 Mn2 B14\n1.0\n8.084872 0.003709 0.000000\n-7.345936 3.376745 0.000000\n0.000000 0.000000 9.323465\nTb Mn B\n6 2 14\ndirect\n0.896034 0.103966 0.439121 Tb\n0.103964 0.896033 0.560879 Tb\n0.896034 0.103966 0.060879 Tb\n0.103964 0.896033 0.939122 Tb\n0.240908 0.759090 0.250000 Tb\n0.759090 0.240909 0.750000 Tb\n0.054257 0.945741 0.250000 Mn\n0.945742 0.054258 0.750000 Mn\n0.477793 0.522206 0.599053 B\n0.522206 0.477793 0.400947 B\n0.477793 0.522206 0.900947 B\n0.522206 0.477793 0.099053 B\n0.370028 0.629970 0.653043 B\n0.629970 0.370029 0.346958 B\n0.727151 0.272848 0.032744 B\n0.629970 0.370029 0.153044 B\n0.272847 0.727151 0.967257 B\n0.461280 0.538719 0.250000 B\n0.272847 0.727151 0.532744 B\n0.727151 0.272848 0.467256 B\n0.370028 0.629970 0.846958 B\n0.538719 0.461280 0.750000 B\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.917089288826832,
"density_atomic": 0.0863456991176466,
"volume": 254.78976051864322,
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"formula_full": "Tb6 Mn2 B14",
"formula_reduced": "Tb3MnB7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 4.330409138610241,
"spacegroup": 63
},
{
"id": "jvasp-119502",
"created_at": "2022-09-04T14:38:50.850697Z",
"updated_at": "2022-09-04T14:38:50.850724Z",
"structure_string": "Dy4 Mn2 Sb2 O14\n1.0\n6.371322 -0.034455 -3.494182\n-2.051542 5.855534 -3.782609\n-0.016659 0.034455 7.266551\nDy Mn Sb O\n4 2 2 14\ndirect\n0.000000 0.500000 -0.000000 Dy\n-0.000000 -0.000000 0.500000 Dy\n-0.000000 0.499999 0.499999 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.590508 0.917084 0.255737 O\n0.161346 0.334770 0.244263 O\n0.580682 0.330682 0.250000 O\n0.167540 0.917539 0.249999 O\n0.409492 0.665229 0.326576 O\n0.838654 0.082916 0.173425 O\n0.832460 0.082460 0.750000 O\n0.838653 0.665229 0.755737 O\n0.419318 0.669317 0.749999 O\n0.161346 0.917083 0.826575 O\n0.126163 0.376162 0.749999 O\n0.873837 0.623837 0.250000 O\n0.409492 0.082915 0.744262 O\n0.590507 0.334770 0.673424 O\n",
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"elements": [
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],
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"density": 7.51195637186928,
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"volume": 271.31749816083686,
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"formula_full": "Dy4 Mn2 Sb2 O14",
"formula_reduced": "Dy2MnSbO7",
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},
{
"id": "jvasp-119259",
"created_at": "2022-09-04T14:38:50.261931Z",
"updated_at": "2022-09-04T14:38:50.261949Z",
"structure_string": "Li6 Fe4 O12\n1.0\n4.923934 0.084689 0.005344\n-1.737807 4.574429 0.005377\n-0.009272 -0.013732 8.457751\nLi Fe O\n6 4 12\ndirect\n0.000018 0.250020 0.249991 Li\n0.000020 0.750023 0.749991 Li\n0.999915 0.750067 0.098944 Li\n0.000044 0.249962 0.598966 Li\n-0.000068 0.250059 0.901034 Li\n0.000065 0.749950 0.401053 Li\n0.500003 0.250014 0.417613 Fe\n0.500004 0.750020 0.582394 Fe\n0.499996 0.749971 0.917609 Fe\n0.499997 0.249976 0.082388 Fe\n0.726566 0.011987 0.435020 O\n0.726566 0.511941 0.935004 O\n0.726586 0.011954 0.064993 O\n0.726577 0.512003 0.564997 O\n0.273432 0.988049 0.564998 O\n0.270513 0.541275 0.749994 O\n0.729485 0.958718 0.750009 O\n0.729477 0.458718 0.250005 O\n0.270521 0.041275 0.249998 O\n0.273414 0.488036 0.435009 O\n0.273434 0.488003 0.064982 O\n0.273426 0.987987 0.935006 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.9577566375978868,
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"volume": 191.74942803740853,
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"formula_full": "Li6 Fe4 O12",
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"formula_anonymous": "A2B3C6",
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},
{
"id": "jvasp-121957",
"created_at": "2022-09-04T14:38:50.242663Z",
"updated_at": "2022-09-04T14:38:50.242696Z",
"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-Sr",
"density": 4.807409821440315,
"density_atomic": 0.06251008631658965,
"volume": 351.94320303092246,
"volume_molar": 9.633870491715788,
"formula_full": "Sr6 Fe4 Cl4 O8",
"formula_reduced": "Sr3Fe2(ClO2)2",
"formula_anonymous": "A2B2C3D4",
"energy_above_hull": 1.440863824090909,
"spacegroup": 139
}
]
}