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=formula_full&page=4137",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_full&page=4135",
"results": [
{
"id": "jvasp-25798",
"created_at": "2022-09-04T14:37:39.341825Z",
"updated_at": "2022-09-04T14:37:39.341842Z",
"structure_string": "Tl8 In8 Si8 S32\n1.0\n7.540932 -0.000000 0.000000\n-0.000000 11.941730 0.000000\n0.000000 0.000000 16.779948\nTl In Si S\n8 8 8 32\ndirect\n0.250000 0.362913 0.061475 Tl\n0.250000 0.034221 0.168812 Tl\n0.250000 0.465779 0.668812 Tl\n0.250000 0.137087 0.561475 Tl\n0.750000 0.965779 0.831188 Tl\n0.750000 0.637087 0.938526 Tl\n0.750000 0.862913 0.438525 Tl\n0.750000 0.534221 0.331188 Tl\n0.007304 0.722027 0.151928 In\n0.507304 0.277973 0.848073 In\n0.492696 0.777973 0.651928 In\n0.507304 0.222027 0.348073 In\n0.007304 0.777973 0.651928 In\n0.492696 0.722027 0.151928 In\n0.992696 0.277973 0.848073 In\n0.992696 0.222027 0.348073 In\n0.250000 0.708486 0.831401 Si\n0.750000 0.291514 0.168599 Si\n0.250000 0.819117 0.983143 Si\n0.250000 0.680883 0.483143 Si\n0.750000 0.319117 0.516857 Si\n0.250000 0.791514 0.331401 Si\n0.750000 0.208486 0.668599 Si\n0.750000 0.180883 0.016857 Si\n0.013497 0.847298 0.273784 S\n0.986502 0.347298 0.226216 S\n0.750000 0.412728 0.841844 S\n0.750000 0.599697 0.142804 S\n0.486503 0.847298 0.273784 S\n0.013497 0.652702 0.773784 S\n0.250000 0.858454 0.451894 S\n0.988407 0.366200 0.457562 S\n0.250000 0.641546 0.951894 S\n0.986502 0.152702 0.726216 S\n0.750000 0.386057 0.637284 S\n0.750000 0.113943 0.137284 S\n0.513497 0.347298 0.226216 S\n0.750000 0.141546 0.548106 S\n0.250000 0.099697 0.357196 S\n0.513497 0.152702 0.726216 S\n0.488407 0.633800 0.542438 S\n0.250000 0.400303 0.857196 S\n0.511593 0.366200 0.457562 S\n0.750000 0.900303 0.642804 S\n0.011593 0.866200 0.042438 S\n0.250000 0.912728 0.658156 S\n0.486503 0.652702 0.773784 S\n0.011593 0.633800 0.542438 S\n0.988407 0.133800 0.957562 S\n0.750000 0.358454 0.048106 S\n0.488407 0.866200 0.042438 S\n0.250000 0.587272 0.158156 S\n0.250000 0.886057 0.862716 S\n0.750000 0.087272 0.341844 S\n0.511593 0.133800 0.957562 S\n0.250000 0.613943 0.362716 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Tl",
"In",
"Si",
"S"
],
"chemical_system": "In-S-Si-Tl",
"density": 4.180704435581945,
"density_atomic": 0.03705997688768376,
"volume": 1511.0640832215583,
"volume_molar": 16.249715368822464,
"formula_full": "Tl8 In8 Si8 S32",
"formula_reduced": "TlInSiS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.4693001671428572,
"spacegroup": 62
},
{
"id": "jvasp-24589",
"created_at": "2022-09-04T14:37:08.774508Z",
"updated_at": "2022-09-04T14:37:08.774528Z",
"structure_string": "Tl8 O6\n1.0\n0.000000 7.696900 -0.020337\n3.536012 0.000000 0.000000\n0.000000 -3.645839 -10.435335\nTl O\n8 6\ndirect\n0.574145 0.250000 0.390631 Tl\n0.425856 0.750000 0.609370 Tl\n0.931814 0.750000 0.630837 Tl\n0.068187 0.250000 0.369164 Tl\n0.695563 0.750000 0.146008 Tl\n0.304438 0.250000 0.853993 Tl\n0.225776 0.750000 0.134447 Tl\n0.774224 0.250000 0.865554 Tl\n0.776530 0.750000 0.398931 O\n0.223470 0.250000 0.601069 O\n0.524806 0.750000 0.826957 O\n0.475195 0.250000 0.173044 O\n0.363954 0.750000 0.389085 O\n0.636047 0.250000 0.610915 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tl",
"O"
],
"chemical_system": "O-Tl",
"density": 10.111724455002394,
"density_atomic": 0.04924831105004592,
"volume": 284.27370810286794,
"volume_molar": 12.228116318304451,
"formula_full": "Tl8 O6",
"formula_reduced": "Tl4O3",
"formula_anonymous": "A3B4",
"energy_above_hull": 0.6544515571428573,
"spacegroup": 11
},
{
"id": "jvasp-119671",
"created_at": "2022-09-04T14:38:52.177244Z",
"updated_at": "2022-09-04T14:38:52.177277Z",
"structure_string": "Tl8 P4 O16\n1.0\n7.195020 -0.000000 0.000000\n0.000000 5.350134 1.479436\n0.000000 1.924057 13.666358\nTl P O\n8 4 16\ndirect\n0.197150 0.218177 0.082981 Tl\n0.802850 0.218177 0.582981 Tl\n0.720055 0.599241 0.056234 Tl\n0.279946 0.599241 0.556234 Tl\n0.511141 0.231922 0.861900 Tl\n0.488859 0.231921 0.361900 Tl\n0.909215 0.718606 0.320754 Tl\n0.090785 0.718606 0.820754 Tl\n-0.002128 0.189664 0.843042 P\n0.002128 0.189663 0.343042 P\n0.419951 0.941140 0.693567 P\n0.580049 0.941139 0.193567 P\n0.096987 0.949417 0.930310 O\n0.903013 0.949417 0.430310 O\n-0.109000 0.367403 0.889370 O\n0.109000 0.367403 0.389370 O\n0.143819 0.378976 0.765966 O\n0.856181 0.378975 0.265966 O\n0.209286 0.957799 0.656108 O\n0.545281 0.820276 0.634663 O\n0.410024 0.765027 0.817001 O\n0.589976 0.765026 0.317001 O\n0.491602 0.219964 0.675554 O\n0.508398 0.219963 0.175554 O\n0.132997 0.063826 0.285284 O\n0.454719 0.820276 0.134663 O\n0.790714 0.957799 0.156108 O\n0.867003 0.063826 0.785284 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"P",
"O"
],
"chemical_system": "O-P-Tl",
"density": 6.617741320533732,
"density_atomic": 0.055380139945669454,
"volume": 505.5964110504114,
"volume_molar": 10.87418841105856,
"formula_full": "Tl8 P4 O16",
"formula_reduced": "Tl2PO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6221706714285713,
"spacegroup": 7
},
{
"id": "jvasp-91355",
"created_at": "2022-09-04T14:35:49.570612Z",
"updated_at": "2022-09-04T14:35:49.570645Z",
"structure_string": "Tl8 Pb2 I12\n1.0\n4.593668 0.000000 0.000000\n0.000000 9.938296 0.000000\n0.000000 0.000000 19.209729\nTl Pb I\n8 2 12\ndirect\n0.500000 0.893653 0.580136 Tl\n0.500000 0.106347 0.419864 Tl\n0.500000 0.707252 0.795529 Tl\n0.500000 0.292749 0.204471 Tl\n0.500000 0.207251 0.704471 Tl\n0.500000 0.792749 0.295529 Tl\n0.500000 0.606347 0.080136 Tl\n0.500000 0.393653 0.919865 Tl\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.306101 0.054633 I\n0.000000 0.591154 0.213850 I\n0.000000 0.806101 0.445367 I\n0.500000 0.058993 0.883497 I\n0.500000 0.941008 0.116503 I\n0.500000 0.558993 0.616503 I\n0.500000 0.441007 0.383497 I\n0.000000 0.908847 0.713850 I\n0.000000 0.091153 0.286150 I\n0.000000 0.408847 0.786151 I\n0.000000 0.193899 0.554633 I\n0.000000 0.693900 0.945367 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"I"
],
"chemical_system": "I-Pb-Tl",
"density": 6.764048106095185,
"density_atomic": 0.025085912962060804,
"volume": 876.9862206439188,
"volume_molar": 24.00606575135499,
"formula_full": "Tl8 Pb2 I12",
"formula_reduced": "Tl4PbI6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 55
},
{
"id": "jvasp-59104",
"created_at": "2022-09-04T14:38:29.368501Z",
"updated_at": "2022-09-04T14:38:29.368529Z",
"structure_string": "Tl8 S20\n1.0\n6.595557 0.000000 0.000000\n0.000000 6.699892 0.000000\n0.000000 0.000000 16.808674\nTl S\n8 20\ndirect\n0.428846 0.201453 0.148826 Tl\n0.928846 0.298547 0.851173 Tl\n0.571154 0.701453 0.351173 Tl\n0.071154 0.798546 0.648826 Tl\n0.167610 0.599787 0.030440 Tl\n0.667611 0.900212 0.969560 Tl\n0.832390 0.099787 0.469560 Tl\n0.332390 0.400213 0.530440 Tl\n0.575564 0.428085 0.977342 S\n0.079540 0.631790 0.373337 S\n0.579540 0.868210 0.626663 S\n0.571691 0.125669 0.699468 S\n0.420460 0.368210 0.873337 S\n0.071691 0.374331 0.300531 S\n0.075564 0.071915 0.022657 S\n0.920460 0.131790 0.126663 S\n0.424437 0.928085 0.522657 S\n0.734770 0.665822 0.147858 S\n0.265230 0.165823 0.352142 S\n0.765230 0.334177 0.647858 S\n0.928310 0.874331 0.199469 S\n0.234770 0.834177 0.852142 S\n0.563964 0.240959 0.327361 S\n0.063964 0.259041 0.672639 S\n0.436036 0.740959 0.172639 S\n0.936036 0.759040 0.827361 S\n0.924437 0.571915 0.477343 S\n0.428310 0.625669 0.800531 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Tl",
"S"
],
"chemical_system": "S-Tl",
"density": 5.089071233027291,
"density_atomic": 0.0376968704501765,
"volume": 742.7672288342148,
"volume_molar": 15.975174299838475,
"formula_full": "Tl8 S20",
"formula_reduced": "Tl2S5",
"formula_anonymous": "A2B5",
"energy_above_hull": 1.415744761904762,
"spacegroup": 19
},
{
"id": "jvasp-19098",
"created_at": "2022-09-04T14:36:35.417041Z",
"updated_at": "2022-09-04T14:36:35.417071Z",
"structure_string": "Tl8 S4 O16\n1.0\n5.910784 -0.000000 0.000000\n0.000000 7.817920 0.000000\n0.000000 0.000000 10.616026\nTl S O\n8 4 16\ndirect\n0.250000 0.490549 0.201680 Tl\n0.750000 0.509451 0.798320 Tl\n0.250000 0.990549 0.298320 Tl\n0.750000 0.009451 0.701680 Tl\n0.250000 0.169881 0.911903 Tl\n0.750000 0.830119 0.088097 Tl\n0.250000 0.669881 0.588097 Tl\n0.750000 0.330119 0.411903 Tl\n0.750000 0.773216 0.421229 S\n0.250000 0.226784 0.578771 S\n0.750000 0.273216 0.078771 S\n0.250000 0.726784 0.921229 S\n0.250000 0.036983 0.582706 O\n0.750000 0.963017 0.417294 O\n0.750000 0.711506 0.555029 O\n0.250000 0.288494 0.444972 O\n0.750000 0.211506 0.944972 O\n0.250000 0.788494 0.055028 O\n0.956463 0.705281 0.357349 O\n0.456463 0.794719 0.857349 O\n0.543536 0.205281 0.142651 O\n0.043536 0.794719 0.857349 O\n0.043536 0.294719 0.642651 O\n0.543536 0.705281 0.357349 O\n0.750000 0.463017 0.082706 O\n0.956463 0.205281 0.142651 O\n0.456463 0.294719 0.642651 O\n0.250000 0.536983 0.917294 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"S",
"O"
],
"chemical_system": "O-S-Tl",
"density": 6.835263657964856,
"density_atomic": 0.05707681712139734,
"volume": 490.56694840650414,
"volume_molar": 10.550940055384375,
"formula_full": "Tl8 S4 O16",
"formula_reduced": "Tl2SO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4801241714285711,
"spacegroup": 62
},
{
"id": "jvasp-29383",
"created_at": "2022-09-04T14:37:50.656182Z",
"updated_at": "2022-09-04T14:37:50.656196Z",
"structure_string": "Tl8 Se12 O36\n1.0\n4.558729 0.000000 -0.523856\n0.000000 11.417444 0.000000\n0.000350 0.000000 16.904100\nTl Se O\n8 12 36\ndirect\n0.816133 0.061114 0.705298 Tl\n0.683868 0.561113 0.794701 Tl\n0.266280 0.849913 0.875224 Tl\n0.766280 0.650086 0.375224 Tl\n0.183867 0.938886 0.294702 Tl\n0.233720 0.349914 0.624775 Tl\n0.316133 0.438886 0.205298 Tl\n0.733720 0.150086 0.124775 Tl\n0.275893 0.105595 0.540547 Se\n0.307880 0.821681 0.686426 Se\n0.783641 0.559080 0.587298 Se\n0.807880 0.678318 0.186426 Se\n0.283640 0.940920 0.087299 Se\n0.216360 0.440920 0.412701 Se\n0.724107 0.894405 0.459452 Se\n0.775893 0.394405 0.040547 Se\n0.692120 0.178318 0.313574 Se\n0.716360 0.059080 0.912701 Se\n0.192120 0.321682 0.813574 Se\n0.224107 0.605595 0.959452 Se\n0.029729 0.025925 0.587717 O\n0.790075 0.629853 0.678166 O\n0.686253 0.566147 0.248247 O\n0.288003 0.586465 0.388464 O\n0.892367 0.388373 0.843709 O\n0.970271 0.974075 0.412283 O\n0.290075 0.870146 0.178166 O\n0.711997 0.413535 0.611536 O\n0.654993 0.964845 0.080907 O\n0.788003 0.913534 0.888464 O\n0.529730 0.474075 0.087717 O\n0.571451 0.259748 0.226730 O\n0.845008 0.464845 0.419093 O\n0.813747 0.066147 0.251752 O\n0.313747 0.433852 0.751753 O\n0.071451 0.240252 0.726730 O\n0.928549 0.759747 0.273270 O\n0.400884 0.736398 0.984203 O\n0.107633 0.611626 0.156291 O\n0.709925 0.129853 0.821834 O\n0.997565 0.330749 0.122627 O\n0.502435 0.830749 0.377372 O\n0.470271 0.525925 0.912283 O\n0.607633 0.888373 0.656290 O\n0.345008 0.035154 0.919093 O\n0.392367 0.111627 0.343709 O\n0.428549 0.740252 0.773270 O\n0.002435 0.669251 0.877372 O\n0.209925 0.370147 0.321834 O\n0.211997 0.086465 0.111536 O\n0.154992 0.535154 0.580907 O\n0.497565 0.169251 0.622627 O\n0.186253 0.933852 0.748247 O\n0.099116 0.236398 0.515796 O\n0.900884 0.763602 0.484203 O\n0.599117 0.263602 0.015796 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tl",
"Se",
"O"
],
"chemical_system": "O-Se-Tl",
"density": 5.961192360300317,
"density_atomic": 0.06364763554003966,
"volume": 879.8441532799964,
"volume_molar": 9.461688103419919,
"formula_full": "Tl8 Se12 O36",
"formula_reduced": "Tl2(SeO3)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.113054771428572,
"spacegroup": 14
},
{
"id": "jvasp-91375",
"created_at": "2022-09-04T14:36:13.992489Z",
"updated_at": "2022-09-04T14:36:13.992498Z",
"structure_string": "Tl8 Se4 O16\n1.0\n5.940854 0.000000 0.000000\n0.000000 7.997920 0.000000\n0.000000 0.000000 11.178520\nTl Se O\n8 4 16\ndirect\n0.750000 0.027411 0.282699 Tl\n0.750000 0.527411 0.217301 Tl\n0.250000 0.472589 0.782699 Tl\n0.750000 0.823406 0.907212 Tl\n0.250000 0.176594 0.092788 Tl\n0.750000 0.323406 0.592788 Tl\n0.250000 0.676594 0.407212 Tl\n0.250000 0.972589 0.717301 Tl\n0.750000 0.774738 0.571140 Se\n0.250000 0.225262 0.428860 Se\n0.750000 0.274738 0.928860 Se\n0.250000 0.725262 0.071140 Se\n0.016883 0.819229 0.123963 O\n0.516883 0.180771 0.876037 O\n0.250000 0.523377 0.110376 O\n0.016883 0.319229 0.376037 O\n0.516883 0.680771 0.623963 O\n0.483116 0.819229 0.123963 O\n0.983116 0.180771 0.876037 O\n0.750000 0.750945 0.421266 O\n0.250000 0.249055 0.578734 O\n0.750000 0.250945 0.078734 O\n0.250000 0.749055 0.921266 O\n0.750000 0.976623 0.610376 O\n0.250000 0.023377 0.389624 O\n0.750000 0.476623 0.889624 O\n0.983116 0.680771 0.623963 O\n0.483116 0.319229 0.376037 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"Se",
"O"
],
"chemical_system": "O-Se-Tl",
"density": 6.8995517915676565,
"density_atomic": 0.05271664802606555,
"volume": 531.1415093417074,
"volume_molar": 11.423603331195062,
"formula_full": "Tl8 Se4 O16",
"formula_reduced": "Tl2SeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4636603666666663,
"spacegroup": 62
},
{
"id": "jvasp-10250",
"created_at": "2022-09-04T14:38:15.941523Z",
"updated_at": "2022-09-04T14:38:15.941547Z",
"structure_string": "Tl8 Si2 S8\n1.0\n7.264146 0.003583 2.191178\n2.267998 8.141493 0.912047\n-0.017006 0.005720 8.500543\nTl Si S\n8 2 8\ndirect\n0.486510 0.597757 0.372662 Tl\n0.581234 0.992936 0.245249 Tl\n0.081233 0.245249 0.992936 Tl\n0.552717 0.405729 0.981564 Tl\n0.052717 0.981563 0.405730 Tl\n0.576943 0.785731 0.786900 Tl\n0.076942 0.786900 0.785731 Tl\n-0.013491 0.372662 0.597758 Tl\n0.028921 0.619283 0.201251 Si\n0.528921 0.201250 0.619284 Si\n0.204382 0.780463 0.086762 S\n0.352234 0.050389 0.603235 S\n0.844344 0.720682 0.430516 S\n0.203919 0.379148 0.248139 S\n0.703919 0.248139 0.379148 S\n0.704382 0.086761 0.780464 S\n0.852235 0.603235 0.050390 S\n0.344343 0.430515 0.720682 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tl",
"Si",
"S"
],
"chemical_system": "S-Si-Tl",
"density": 6.430645083026793,
"density_atomic": 0.03578846615381872,
"volume": 502.95533546020255,
"volume_molar": 16.827043478524217,
"formula_full": "Tl8 Si2 S8",
"formula_reduced": "Tl4SiS4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 1.0056665555555553,
"spacegroup": 9
},
{
"id": "jvasp-9377",
"created_at": "2022-09-04T14:38:35.764087Z",
"updated_at": "2022-09-04T14:38:35.764105Z",
"structure_string": "Tl8 Sn2 Te6\n1.0\n7.770927 -0.000000 -4.356392\n-2.442198 7.377194 -4.356392\n0.019108 0.026452 9.143166\nTl Sn Te\n8 2 6\ndirect\n0.986223 0.486222 0.680694 Tl\n0.013777 0.513777 0.319306 Tl\n0.194471 0.986222 0.680694 Tl\n0.486223 0.694471 0.680694 Tl\n0.805529 0.013777 0.319307 Tl\n0.513778 0.305528 0.319306 Tl\n0.305528 0.805528 0.319306 Tl\n0.694472 0.194471 0.680694 Tl\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.335104 0.835103 -0.000000 Te\n0.835104 0.664896 0.000000 Te\n0.164896 0.335104 -0.000000 Te\n0.750000 0.749999 0.500000 Te\n0.250000 0.250000 0.500000 Te\n0.664896 0.164896 0.000000 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"Te"
],
"chemical_system": "Sn-Te-Tl",
"density": 8.329061142595796,
"density_atomic": 0.030421310608593936,
"volume": 525.9470969498614,
"volume_molar": 19.79579656340895,
"formula_full": "Tl8 Sn2 Te6",
"formula_reduced": "Tl4SnTe3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.046599425,
"spacegroup": 140
},
{
"id": "jvasp-97706",
"created_at": "2022-09-04T14:35:51.241919Z",
"updated_at": "2022-09-04T14:35:51.241929Z",
"structure_string": "Tl8 Sn4 O12\n1.0\n3.291550 -0.000000 0.000000\n-0.000000 10.321840 0.000000\n0.000000 0.000000 12.539662\nTl Sn O\n8 4 12\ndirect\n0.750000 0.132687 0.893625 Tl\n0.250000 0.867313 0.106375 Tl\n0.750000 0.632687 0.606375 Tl\n0.250000 0.367313 0.393625 Tl\n0.750000 0.291261 0.649922 Tl\n0.250000 0.708739 0.350078 Tl\n0.750000 0.791261 0.850078 Tl\n0.250000 0.208739 0.149922 Tl\n0.250000 0.959505 0.610903 Sn\n0.750000 0.040495 0.389097 Sn\n0.250000 0.459505 0.889097 Sn\n0.750000 0.540495 0.110903 Sn\n0.250000 0.787402 0.691531 O\n0.750000 0.392501 0.991224 O\n0.250000 0.607499 0.008776 O\n0.750000 0.892501 0.508776 O\n0.250000 0.107499 0.491224 O\n0.750000 0.042254 0.692138 O\n0.250000 0.957746 0.307862 O\n0.750000 0.542254 0.807862 O\n0.250000 0.457746 0.192138 O\n0.250000 0.287402 0.808469 O\n0.750000 0.712598 0.191531 O\n0.750000 0.212598 0.308469 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"O"
],
"chemical_system": "O-Sn-Tl",
"density": 8.972056289980612,
"density_atomic": 0.05633364231091813,
"volume": 426.0331662479512,
"volume_molar": 10.69013206489018,
"formula_full": "Tl8 Sn4 O12",
"formula_reduced": "Tl2SnO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.9624495666666666,
"spacegroup": 62
},
{
"id": "jvasp-96741",
"created_at": "2022-09-04T14:36:03.507058Z",
"updated_at": "2022-09-04T14:36:03.507088Z",
"structure_string": "Tl8 Te4 S12\n1.0\n6.055221 -0.000000 0.000000\n-0.000000 8.216608 0.000000\n0.000000 0.000000 13.556160\nTl Te S\n8 4 12\ndirect\n0.305339 0.825187 0.578931 Tl\n0.194661 0.325187 0.921069 Tl\n0.694661 0.174813 0.078931 Tl\n0.694661 0.174813 0.421069 Tl\n0.305339 0.825187 0.921069 Tl\n0.805339 0.674813 0.078931 Tl\n0.194661 0.325187 0.578931 Tl\n0.805339 0.674813 0.421069 Tl\n0.264286 0.890524 0.250000 Te\n0.235714 0.390524 0.250000 Te\n0.764286 0.609476 0.750000 Te\n0.735714 0.109476 0.750000 Te\n0.821926 0.938800 0.890944 S\n0.160886 0.576676 0.750000 S\n0.660886 0.923324 0.250000 S\n0.339114 0.076676 0.750000 S\n0.321926 0.561200 0.390944 S\n0.678074 0.438800 0.890944 S\n0.178074 0.061200 0.109056 S\n0.178074 0.061200 0.390944 S\n0.678074 0.438800 0.609056 S\n0.321926 0.561200 0.109056 S\n0.839113 0.423324 0.250000 S\n0.821926 0.938800 0.609056 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tl",
"Te",
"S"
],
"chemical_system": "S-Te-Tl",
"density": 6.229492403701741,
"density_atomic": 0.03558377251929959,
"volume": 674.4647433597185,
"volume_molar": 16.923840092372913,
"formula_full": "Tl8 Te4 S12",
"formula_reduced": "Tl2TeS3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.9369421611111112,
"spacegroup": 62
}
]
}