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=volume&page=4576",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4574",
"results": [
{
"id": "jvasp-59144",
"created_at": "2022-09-04T14:38:32.436114Z",
"updated_at": "2022-09-04T14:38:32.436133Z",
"structure_string": "Sr8 Bi12\n1.0\n6.653830 -0.000000 0.000000\n-0.000000 6.867713 0.000000\n0.000000 0.000000 15.648182\nSr Bi\n8 12\ndirect\n0.940099 0.000000 0.250000 Sr\n0.559901 0.500000 0.250000 Sr\n0.059901 0.000000 0.750000 Sr\n0.440099 0.500000 0.750000 Sr\n0.750000 0.750000 0.000133 Sr\n0.750000 0.250000 0.499867 Sr\n0.250000 0.250000 0.999867 Sr\n0.250000 0.750000 0.500133 Sr\n0.578900 0.936149 0.653512 Bi\n0.578900 0.063851 0.846487 Bi\n0.078900 0.563850 0.153513 Bi\n0.078900 0.436149 0.346487 Bi\n0.421100 0.063851 0.346487 Bi\n0.750000 0.250000 0.069546 Bi\n0.250000 0.750000 0.930454 Bi\n0.250000 0.250000 0.569546 Bi\n0.921100 0.563850 0.653512 Bi\n0.750000 0.750000 0.430454 Bi\n0.421100 0.936149 0.153513 Bi\n0.921100 0.436149 0.846487 Bi\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sr",
"Bi"
],
"chemical_system": "Bi-Sr",
"density": 7.4513307470498935,
"density_atomic": 0.027969343225419364,
"volume": 715.0686320665338,
"volume_molar": 21.531219776826582,
"formula_full": "Sr8 Bi12",
"formula_reduced": "Sr2Bi3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.3909217199999999,
"spacegroup": 52
},
{
"id": "jvasp-29452",
"created_at": "2022-09-04T14:37:02.879129Z",
"updated_at": "2022-09-04T14:37:02.879153Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n6.921146 -0.019023 0.000000\n-2.490589 8.800026 0.000000\n0.000000 0.000000 11.751153\nCu S Br N\n4 16 4 16\ndirect\n0.136738 0.421791 0.168116 Cu\n0.863263 0.578209 0.831884 Cu\n0.363262 0.578209 0.668116 Cu\n0.636738 0.421792 0.331884 Cu\n0.974790 0.698051 0.082212 S\n0.889094 0.767120 0.386516 S\n0.304306 0.004570 0.620825 S\n0.260650 0.144311 0.416448 S\n0.195694 0.995431 0.120825 S\n0.025211 0.301950 0.917788 S\n0.474789 0.698051 0.417788 S\n0.804306 0.004570 0.879174 S\n0.610907 0.232881 0.886516 S\n0.695695 0.995431 0.379175 S\n0.110907 0.232881 0.613483 S\n0.525211 0.301950 0.582212 S\n0.739351 0.855690 0.583551 S\n0.389093 0.767120 0.113483 S\n0.760651 0.144311 0.083551 S\n0.239350 0.855690 0.916448 S\n0.975688 0.389541 0.352966 Br\n0.475688 0.389541 0.147034 Br\n0.024313 0.610460 0.647034 Br\n0.524313 0.610460 0.852966 Br\n0.367421 0.922432 0.171553 N\n0.132580 0.077568 0.671553 N\n0.230537 0.008163 0.983734 N\n0.025491 0.727914 0.945181 N\n0.166265 0.642867 0.130624 N\n0.974510 0.272087 0.054819 N\n0.666266 0.642867 0.369376 N\n0.269464 0.991838 0.483734 N\n0.867421 0.922433 0.328446 N\n0.333735 0.357133 0.630624 N\n0.730537 0.008163 0.516266 N\n0.525491 0.727914 0.554819 N\n0.769464 0.991838 0.016266 N\n0.474509 0.272087 0.445181 N\n0.833735 0.357134 0.869376 N\n0.632580 0.077568 0.828446 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cu",
"S",
"Br",
"N"
],
"chemical_system": "Br-Cu-N-S",
"density": 3.043896046030329,
"density_atomic": 0.05593137680705007,
"volume": 715.1620840300512,
"volume_molar": 10.767016840609791,
"formula_full": "Cu4 S16 Br4 N16",
"formula_reduced": "CuS4BrN4",
"formula_anonymous": "ABC4D4",
"energy_above_hull": 3.3513537555,
"spacegroup": 14
},
{
"id": "jvasp-95419",
"created_at": "2022-09-04T14:36:03.575858Z",
"updated_at": "2022-09-04T14:36:03.575878Z",
"structure_string": "Ge8 Br16\n1.0\n6.833658 0.000000 -1.426226\n0.000000 8.063279 0.000000\n0.318048 0.000000 12.921432\nGe Br\n8 16\ndirect\n0.750042 0.874892 -0.000010 Ge\n0.749959 0.374892 0.000009 Ge\n0.249959 0.125108 0.000009 Ge\n0.250041 0.625108 -0.000009 Ge\n0.749933 0.624899 0.500112 Ge\n0.750068 0.124899 0.499887 Ge\n0.250068 0.375101 0.499887 Ge\n0.249932 0.875101 0.500112 Ge\n0.626054 0.375183 0.627889 Br\n0.873947 0.875183 0.372111 Br\n0.374046 0.874727 0.872125 Br\n0.125954 0.374727 0.127875 Br\n0.625954 0.125273 0.127875 Br\n0.874047 0.625273 0.872125 Br\n0.126077 0.875010 0.127915 Br\n0.125991 0.624988 0.627907 Br\n0.873923 0.124990 0.872085 Br\n0.626078 0.624990 0.127915 Br\n0.126053 0.124817 0.627889 Br\n0.374009 0.124988 0.372093 Br\n0.874009 0.375012 0.372093 Br\n0.625992 0.875012 0.627907 Br\n0.373923 0.375010 0.872085 Br\n0.373947 0.624817 0.372111 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ge",
"Br"
],
"chemical_system": "Br-Ge",
"density": 4.314833340087135,
"density_atomic": 0.03353593114020174,
"volume": 715.6503244136738,
"volume_molar": 17.957279118995032,
"formula_full": "Ge8 Br16",
"formula_reduced": "GeBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-5230",
"created_at": "2022-09-04T14:36:41.459591Z",
"updated_at": "2022-09-04T14:36:41.459609Z",
"structure_string": "Sn4 Br16\n1.0\n0.000000 10.226287 -0.098152\n6.910093 0.000000 0.000000\n0.000000 -2.199473 -10.106702\nSn Br\n4 16\ndirect\n0.246630 0.080380 0.870701 Sn\n0.753371 0.580380 0.629298 Sn\n0.753371 0.919620 0.129299 Sn\n0.246630 0.419620 0.370701 Sn\n0.562373 0.089090 0.194246 Br\n0.437628 0.589089 0.305753 Br\n0.313575 0.418271 0.932922 Br\n0.686425 0.918270 0.567077 Br\n0.686425 0.581729 0.067077 Br\n0.313575 0.081729 0.432922 Br\n0.053603 0.077627 0.680951 Br\n0.946397 0.922373 0.319048 Br\n0.562373 0.410910 0.694246 Br\n0.053603 0.422373 0.180951 Br\n0.186464 0.591770 0.560669 Br\n0.813537 0.091770 0.939330 Br\n0.813536 0.408230 0.439330 Br\n0.186464 0.908230 0.060669 Br\n0.946398 0.577627 0.819048 Br\n0.437628 0.910910 0.805753 Br\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sn",
"Br"
],
"chemical_system": "Br-Sn",
"density": 4.0680735519200715,
"density_atomic": 0.027945537750626248,
"volume": 715.677765032516,
"volume_molar": 21.549561199140086,
"formula_full": "Sn4 Br16",
"formula_reduced": "SnBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.0117636419999998,
"spacegroup": 14
},
{
"id": "jvasp-34927",
"created_at": "2022-09-04T14:37:28.457669Z",
"updated_at": "2022-09-04T14:37:28.457691Z",
"structure_string": "Ba10 Bi6\n1.0\n5.130184 -8.885740 -0.000000\n5.130184 8.885740 0.000000\n0.000000 -0.000000 7.850397\nBa Bi\n10 6\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Ba\n-0.000000 0.254870 0.750000 Ba\n0.254870 0.254870 0.250000 Ba\n0.745130 -0.000000 0.250000 Ba\n0.254870 -0.000000 0.750000 Ba\n0.745129 0.745129 0.750000 Ba\n-0.000000 0.745130 0.250000 Ba\n-0.000000 0.609658 0.750000 Bi\n0.609657 0.609657 0.250000 Bi\n0.390342 -0.000000 0.250000 Bi\n0.609658 -0.000000 0.750000 Bi\n0.390342 0.390342 0.750000 Bi\n-0.000000 0.390342 0.250000 Bi\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ba",
"Bi"
],
"chemical_system": "Ba-Bi",
"density": 6.095175365997336,
"density_atomic": 0.022354853276790664,
"volume": 715.7282493377659,
"volume_molar": 26.93885164637752,
"formula_full": "Ba10 Bi6",
"formula_reduced": "Ba5Bi3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.24585589375,
"spacegroup": 193
},
{
"id": "jvasp-60641",
"created_at": "2022-09-04T14:36:31.619977Z",
"updated_at": "2022-09-04T14:36:31.619995Z",
"structure_string": "Nb6 I16\n1.0\n7.410967 0.004551 12.741548\n3.439499 6.564472 12.741548\n0.007517 0.004551 14.740061\nNb I\n6 16\ndirect\n0.546187 0.154652 0.546187 Nb\n0.546187 0.546187 0.154652 Nb\n0.154653 0.546187 0.546187 Nb\n0.845348 0.453813 0.453813 Nb\n0.453814 0.845347 0.453813 Nb\n0.453814 0.453813 0.845347 Nb\n0.784106 0.784105 0.784105 I\n0.215895 0.215894 0.215894 I\n0.117483 0.117482 0.627846 I\n0.117482 0.627846 0.117482 I\n0.627846 0.117482 0.117482 I\n0.372155 0.882517 0.882518 I\n0.882519 0.882517 0.372154 I\n0.706302 0.204959 0.706301 I\n0.706302 0.706301 0.204959 I\n0.364355 0.364355 0.364355 I\n0.204960 0.706301 0.706302 I\n0.795042 0.293698 0.293698 I\n0.293699 0.293698 0.795041 I\n0.293699 0.795041 0.293698 I\n0.882519 0.372154 0.882517 I\n0.635646 0.635645 0.635645 I\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Nb",
"I"
],
"chemical_system": "I-Nb",
"density": 6.001841227302307,
"density_atomic": 0.030726206896951234,
"volume": 716.0011671399284,
"volume_molar": 19.599362785640615,
"formula_full": "Nb6 I16",
"formula_reduced": "Nb3I8",
"formula_anonymous": "A3B8",
"energy_above_hull": 1.481065309090909,
"spacegroup": 166
},
{
"id": "jvasp-120473",
"created_at": "2022-09-04T14:38:39.124830Z",
"updated_at": "2022-09-04T14:38:39.124851Z",
"structure_string": "Nd16 Mg4 Pt4\n1.0\n8.697640 -0.000000 5.021585\n2.899213 8.200213 5.021585\n-0.000000 -0.000000 10.043169\nNd Mg Pt\n16 4 4\ndirect\n0.348884 0.348884 0.348884 Nd\n0.934647 0.934647 0.565353 Nd\n0.565353 0.565353 0.934647 Nd\n0.934647 0.565353 0.934646 Nd\n0.565353 0.934647 0.565353 Nd\n0.934647 0.565353 0.565353 Nd\n0.809302 0.809302 0.190698 Nd\n0.190698 0.190698 0.809302 Nd\n0.565353 0.934647 0.934647 Nd\n0.190698 0.809302 0.190698 Nd\n0.190698 0.809302 0.809302 Nd\n0.809302 0.190698 0.190698 Nd\n0.953350 0.348884 0.348883 Nd\n0.348883 0.953349 0.348883 Nd\n0.348884 0.348884 0.953350 Nd\n0.809302 0.190698 0.809301 Nd\n0.579419 0.579419 0.579419 Mg\n0.579419 0.579419 0.261744 Mg\n0.579419 0.261744 0.579419 Mg\n0.261744 0.579419 0.579419 Mg\n0.142908 0.571275 0.142908 Pt\n0.142909 0.142908 0.142908 Pt\n0.142909 0.142908 0.571275 Pt\n0.571275 0.142908 0.142908 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Pt"
],
"chemical_system": "Mg-Nd-Pt",
"density": 7.384473878265549,
"density_atomic": 0.0335053307615752,
"volume": 716.3039270014858,
"volume_molar": 17.973679480598804,
"formula_full": "Nd16 Mg4 Pt4",
"formula_reduced": "Nd4MgPt",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.4569110750000005,
"spacegroup": 216
},
{
"id": "jvasp-116912",
"created_at": "2022-09-04T14:38:47.038000Z",
"updated_at": "2022-09-04T14:38:47.038028Z",
"structure_string": "Ca9 Sn3 S15\n1.0\n8.483499 0.071715 3.428696\n3.663908 7.651841 3.428696\n0.449990 0.286112 11.338382\nCa Sn S\n9 3 15\ndirect\n0.269451 0.770960 0.644162 Ca\n0.301428 0.301428 0.703351 Ca\n0.692723 0.692723 0.383382 Ca\n0.984665 0.559818 0.001743 Ca\n0.522873 0.522873 -0.032058 Ca\n0.282062 0.708155 0.293439 Ca\n0.708155 0.282063 0.293439 Ca\n0.770960 0.269451 0.644162 Ca\n0.559818 0.984665 0.001743 Ca\n0.000539 0.000539 -0.014681 Sn\n0.221661 0.221661 0.380400 Sn\n0.793009 0.793009 0.622764 Sn\n0.369823 0.369823 0.902551 S\n0.830996 0.830997 0.135505 S\n0.625009 0.625009 0.673991 S\n0.295228 0.865229 0.011857 S\n0.865229 0.295228 0.011857 S\n0.629170 0.629170 0.123136 S\n0.485194 0.485194 0.497387 S\n-0.057354 -0.057354 0.820190 S\n0.389522 0.389522 0.241136 S\n0.927154 0.353100 0.355055 S\n0.353099 0.927154 0.355055 S\n0.033662 0.613254 0.724532 S\n0.883210 0.883210 0.383755 S\n0.165962 0.165962 0.616220 S\n0.613254 0.033662 0.724532 S\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 2.775530535856609,
"density_atomic": 0.03767678437029836,
"volume": 716.6216663990264,
"volume_molar": 15.98369091378037,
"formula_full": "Ca9 Sn3 S15",
"formula_reduced": "Ca3SnS5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 0.954610328888889,
"spacegroup": 8
},
{
"id": "jvasp-59095",
"created_at": "2022-09-04T14:38:38.601836Z",
"updated_at": "2022-09-04T14:38:38.601863Z",
"structure_string": "Na10 Sr1 Sn12\n1.0\n9.206096 -0.000000 -3.254847\n-4.603047 7.972712 -3.254847\n0.000000 0.000000 9.764539\nNa Sr Sn\n10 1 12\ndirect\n0.500000 0.250000 0.750000 Na\n-0.000000 -0.000000 0.385909 Na\n-0.000000 0.385908 -0.000000 Na\n0.385909 0.000000 -0.000000 Na\n0.614092 0.614091 0.614091 Na\n0.500000 0.750000 0.249999 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.500000 0.750000 Na\n0.750000 0.500000 0.250000 Na\n0.000000 0.000000 0.000000 Sr\n0.810303 0.625530 -0.000001 Sn\n-0.000000 0.810302 0.625530 Sn\n0.815228 0.189697 0.189697 Sn\n0.189697 0.815227 0.189697 Sn\n0.810303 0.000000 0.625530 Sn\n0.189697 0.189697 0.815227 Sn\n-0.000000 0.625530 0.810302 Sn\n0.184772 0.374470 0.374470 Sn\n0.374470 0.184772 0.374470 Sn\n0.625530 0.810302 -0.000001 Sn\n0.625530 -0.000000 0.810303 Sn\n0.374470 0.374470 0.184772 Sn\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Sr",
"Sn"
],
"chemical_system": "Na-Sn-Sr",
"density": 4.036206014163764,
"density_atomic": 0.03209183244644024,
"volume": 716.6932595197211,
"volume_molar": 18.765337785091177,
"formula_full": "Na10 Sr1 Sn12",
"formula_reduced": "Na10SrSn12",
"formula_anonymous": "AB10C12",
"energy_above_hull": 0.0,
"spacegroup": 217
},
{
"id": "jvasp-22772",
"created_at": "2022-09-04T14:37:51.953899Z",
"updated_at": "2022-09-04T14:37:51.953930Z",
"structure_string": "Pr16 O24\n1.0\n9.206191 -0.000000 -3.254880\n-4.603095 7.972796 -3.254880\n0.000000 -0.000000 9.764640\nPr O\n16 24\ndirect\n0.500000 0.500000 0.500000 Pr\n0.250000 0.719917 0.469917 Pr\n0.030083 0.750000 0.780083 Pr\n0.780083 0.030083 0.750000 Pr\n0.469917 0.250000 0.719917 Pr\n0.719917 0.469917 0.250000 Pr\n0.750000 0.280083 0.530083 Pr\n0.750000 0.780084 0.030083 Pr\n0.219917 0.969917 0.250000 Pr\n0.530083 0.750000 0.280083 Pr\n0.280083 0.530083 0.750000 Pr\n0.250000 0.219917 0.969917 Pr\n-0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 -0.000000 Pr\n0.969917 0.250000 0.219917 Pr\n0.000000 0.000000 0.500000 Pr\n0.959784 0.728891 0.987591 O\n0.540216 0.527807 0.769107 O\n0.241300 0.972194 0.512409 O\n0.730893 0.258700 0.771109 O\n0.027807 0.487591 0.758700 O\n0.987590 0.959784 0.728891 O\n0.228891 0.269107 0.741300 O\n0.271109 0.012409 0.040216 O\n0.230893 0.459784 0.472193 O\n0.459784 0.472193 0.230893 O\n0.758700 0.027807 0.487591 O\n0.269107 0.741300 0.228891 O\n0.040216 0.271109 0.012409 O\n0.258700 0.771110 0.730893 O\n0.487591 0.758700 0.027807 O\n0.012409 0.040216 0.271109 O\n0.472193 0.230893 0.459784 O\n0.972193 0.512410 0.241300 O\n0.771109 0.730894 0.258700 O\n0.728890 0.987591 0.959784 O\n0.769107 0.540216 0.527807 O\n0.527807 0.769107 0.540216 O\n0.741300 0.228891 0.269107 O\n0.512409 0.241300 0.972193 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pr",
"O"
],
"chemical_system": "O-Pr",
"density": 6.1130879406669365,
"density_atomic": 0.05581014129148278,
"volume": 716.7156196772507,
"volume_molar": 10.790405866467575,
"formula_full": "Pr16 O24",
"formula_reduced": "Pr2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.6348626999999998,
"spacegroup": 206
},
{
"id": "jvasp-98637",
"created_at": "2022-09-04T14:36:20.046298Z",
"updated_at": "2022-09-04T14:36:20.046318Z",
"structure_string": "K8 P8 H8 O28\n1.0\n11.259768 0.062741 1.105393\n1.098459 7.699045 0.331774\n0.015304 0.145022 8.283445\nK P H O\n8 8 8 28\ndirect\n0.930068 0.383603 0.710326 K\n0.069932 0.616396 0.289673 K\n0.049828 0.817139 0.756489 K\n0.950172 0.182860 0.243510 K\n0.560841 0.210516 0.570728 K\n0.439159 0.789483 0.429270 K\n0.566407 0.651252 0.815006 K\n0.433594 0.348747 0.184993 K\n0.700844 0.978752 0.207016 P\n0.299156 0.021247 0.792982 P\n0.715918 0.490058 0.377469 P\n0.284082 0.509941 0.622530 P\n0.780929 0.804964 0.517263 P\n0.187455 0.352379 0.940318 P\n0.219071 0.195035 0.482735 P\n0.812545 0.647620 0.059680 P\n0.460697 0.835814 0.103136 H\n0.349185 0.775437 0.038147 H\n0.650816 0.224562 0.961852 H\n0.539303 0.164185 0.896863 H\n0.838410 0.077589 0.908898 H\n0.194631 0.972227 0.259480 H\n0.805370 0.027772 0.740519 H\n0.161590 0.922410 0.091100 H\n0.070361 0.284579 0.967358 O\n0.132123 0.925016 0.207330 O\n0.867877 0.074983 0.792669 O\n0.756972 0.113032 0.100092 O\n0.243028 0.886967 0.899907 O\n0.575037 0.024979 0.282883 O\n0.424963 0.975020 0.717116 O\n0.596704 0.479005 0.319323 O\n0.403296 0.520994 0.680676 O\n0.775403 0.344423 0.480450 O\n0.224597 0.655577 0.519548 O\n0.929640 0.715420 0.032640 O\n0.769422 0.545343 0.937128 O\n0.691202 0.669916 0.479411 O\n0.903317 0.712636 0.544907 O\n0.096683 0.287363 0.455092 O\n0.709550 0.918747 0.642393 O\n0.290450 0.081252 0.357605 O\n0.795191 0.914830 0.342733 O\n0.204809 0.085169 0.657266 O\n0.701425 0.803986 0.108320 O\n0.298575 0.196013 0.891679 O\n0.817609 0.533493 0.234480 O\n0.182391 0.466506 0.765519 O\n0.579127 0.266409 0.902565 O\n0.308798 0.330083 0.520588 O\n0.230578 0.454656 0.062870 O\n0.420873 0.733590 0.097433 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.3543840368040594,
"density_atomic": 0.0725222930613069,
"volume": 717.0209021940559,
"volume_molar": 8.303847693989995,
"formula_full": "K8 P8 H8 O28",
"formula_reduced": "K2P2H2O7",
"formula_anonymous": "A2B2C2D7",
"energy_above_hull": 2.310743192307692,
"spacegroup": 2
},
{
"id": "jvasp-27052",
"created_at": "2022-09-04T14:38:32.939119Z",
"updated_at": "2022-09-04T14:38:32.939151Z",
"structure_string": "Tl4 P4 Pb4 S16\n1.0\n6.614424 0.000000 0.000000\n0.000000 8.675909 0.000000\n0.000000 0.000000 12.496355\nTl P Pb S\n4 4 4 16\ndirect\n0.750000 0.624803 0.393805 Tl\n0.250000 0.375197 0.606195 Tl\n0.250000 0.124803 0.106195 Tl\n0.750000 0.875197 0.893805 Tl\n0.250000 0.873399 0.346998 P\n0.750000 0.126601 0.653003 P\n0.750000 0.373399 0.153003 P\n0.250000 0.626601 0.846998 P\n0.250000 0.607594 0.129838 Pb\n0.750000 0.392406 0.870163 Pb\n0.750000 0.107594 0.370162 Pb\n0.250000 0.892406 0.629838 Pb\n0.498427 0.863811 0.247929 S\n0.998426 0.136189 0.752072 S\n0.498427 0.636189 0.747929 S\n0.998426 0.363811 0.252071 S\n0.501573 0.136189 0.752072 S\n0.001573 0.863811 0.247929 S\n0.250000 0.421959 0.931848 S\n0.750000 0.314037 0.551567 S\n0.750000 0.921960 0.568152 S\n0.250000 0.078041 0.431848 S\n0.250000 0.814037 0.948434 S\n0.750000 0.185963 0.051566 S\n0.001573 0.636189 0.747929 S\n0.250000 0.685963 0.448434 S\n0.750000 0.578041 0.068152 S\n0.501573 0.363811 0.252071 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Tl",
"P",
"Pb",
"S"
],
"chemical_system": "P-Pb-S-Tl",
"density": 5.287077317839833,
"density_atomic": 0.039045200578861565,
"volume": 717.1175864098069,
"volume_molar": 15.42351088154043,
"formula_full": "Tl4 P4 Pb4 S16",
"formula_reduced": "TlPPbS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5849569885714287,
"spacegroup": 62
}
]
}