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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=12185",
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"results": [
{
"id": "mp-1080852",
"created_at": "2022-09-04T14:40:22.454135Z",
"structure_string": "Ce24 Se48\n1.0\n17.542327 0.000000 0.000000\n0.000000 17.542327 -0.000000\n0.000000 0.000000 17.542327\nCe Se\n24 48\ndirect\n0.450500 0.147426 0.720697 Ce\n0.549500 0.647426 0.779303 Ce\n0.049500 0.852574 0.220697 Ce\n0.950500 0.352574 0.279303 Ce\n0.720697 0.450500 0.147426 Ce\n0.779303 0.549500 0.647426 Ce\n0.220697 0.049500 0.852574 Ce\n0.279303 0.950500 0.352574 Ce\n0.147426 0.720697 0.450500 Ce\n0.647426 0.779303 0.549500 Ce\n0.852574 0.220697 0.049500 Ce\n0.352574 0.279303 0.950500 Ce\n0.549500 0.852574 0.279303 Ce\n0.450500 0.352574 0.220697 Ce\n0.950500 0.147426 0.779303 Ce\n0.049500 0.647426 0.720697 Ce\n0.279303 0.549500 0.852574 Ce\n0.220697 0.450500 0.352574 Ce\n0.779303 0.950500 0.147426 Ce\n0.720697 0.049500 0.647426 Ce\n0.852574 0.279303 0.549500 Ce\n0.352574 0.220697 0.450500 Ce\n0.147426 0.779303 0.950500 Ce\n0.647426 0.720697 0.049500 Ce\n0.334339 0.048225 0.747151 Se\n0.665661 0.548225 0.752849 Se\n0.165661 0.951775 0.247151 Se\n0.834339 0.451775 0.252849 Se\n0.747151 0.334339 0.048225 Se\n0.752849 0.665661 0.548225 Se\n0.247151 0.165661 0.951775 Se\n0.252849 0.834339 0.451775 Se\n0.048225 0.747151 0.334339 Se\n0.548225 0.752849 0.665661 Se\n0.951775 0.247151 0.165661 Se\n0.451775 0.252849 0.834339 Se\n0.665661 0.951775 0.252849 Se\n0.334339 0.451775 0.247151 Se\n0.834339 0.048225 0.752849 Se\n0.165661 0.548225 0.747151 Se\n0.252849 0.665661 0.951775 Se\n0.247151 0.334339 0.451775 Se\n0.752849 0.834339 0.048225 Se\n0.747151 0.165661 0.548225 Se\n0.951775 0.252849 0.665661 Se\n0.451775 0.247151 0.334339 Se\n0.048225 0.752849 0.834339 Se\n0.548225 0.747151 0.165661 Se\n0.429810 0.218720 0.584763 Se\n0.570190 0.718720 0.915237 Se\n0.070190 0.781280 0.084763 Se\n0.929810 0.281280 0.415237 Se\n0.584763 0.429810 0.218720 Se\n0.915237 0.570190 0.718720 Se\n0.084763 0.070190 0.781280 Se\n0.415237 0.929810 0.281280 Se\n0.218720 0.584763 0.429810 Se\n0.718720 0.915237 0.570190 Se\n0.781280 0.084763 0.070190 Se\n0.281280 0.415237 0.929810 Se\n0.570190 0.781280 0.415237 Se\n0.429810 0.281280 0.084763 Se\n0.929810 0.218720 0.915237 Se\n0.070190 0.718720 0.584763 Se\n0.415237 0.570190 0.781280 Se\n0.084763 0.429810 0.281280 Se\n0.915237 0.929810 0.218720 Se\n0.584763 0.070190 0.718720 Se\n0.781280 0.415237 0.570190 Se\n0.281280 0.084763 0.429810 Se\n0.218720 0.915237 0.929810 Se\n0.718720 0.584763 0.070190 Se\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.200226840791998,
"density_atomic": 0.013337391198135594,
"volume": 5398.357064765764,
"volume_molar": 45.15231405105538,
"formula_full": "Ce24 Se48",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -411.45514897,
"energy_per_atom": -5.714654846805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.79914897,
"band_gap": 1.0134999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.694000Z",
"spacegroup": 205
},
{
"id": "mp-680721",
"created_at": "2022-09-04T14:44:40.460144Z",
"structure_string": "Ga24 Se48\n1.0\n-11.054298 11.054298 11.054298\n11.054298 -11.054298 11.054298\n11.054298 11.054298 -11.054298\nGa Se\n24 48\ndirect\n0.743909 0.380769 0.256898 Ga\n0.487011 0.123871 0.743102 Ga\n0.636860 0.512989 0.256091 Ga\n0.743909 0.256898 0.380769 Ga\n0.512989 0.636860 0.256091 Ga\n0.380769 0.743909 0.256898 Ga\n0.363140 0.619231 0.876129 Ga\n0.380769 0.256898 0.743909 Ga\n0.256898 0.380769 0.743909 Ga\n0.256091 0.636860 0.512989 Ga\n0.363140 0.876129 0.619231 Ga\n0.876129 0.363140 0.619231 Ga\n0.256898 0.743909 0.380769 Ga\n0.743102 0.123871 0.487011 Ga\n0.512989 0.256091 0.636860 Ga\n0.123871 0.487011 0.743102 Ga\n0.487011 0.743102 0.123871 Ga\n0.636860 0.256091 0.512989 Ga\n0.256091 0.512989 0.636860 Ga\n0.619231 0.363140 0.876129 Ga\n0.743102 0.487011 0.123871 Ga\n0.619231 0.876129 0.363140 Ga\n0.876129 0.619231 0.363140 Ga\n0.123871 0.743102 0.487011 Ga\n0.000000 0.750349 0.487697 Se\n0.383498 0.620318 0.261513 Se\n0.236819 0.878015 0.616502 Se\n0.878015 0.236819 0.616502 Se\n0.000000 0.487697 0.750349 Se\n0.500000 0.120281 0.620281 Se\n0.641195 0.763181 0.379682 Se\n0.500000 0.879719 0.379719 Se\n0.878015 0.616502 0.236819 Se\n0.262653 0.512303 0.512303 Se\n0.121985 0.738487 0.358805 Se\n0.738487 0.358805 0.121985 Se\n0.383498 0.261513 0.620318 Se\n0.120281 0.620281 0.500000 Se\n0.261513 0.620318 0.383498 Se\n0.616502 0.236819 0.878015 Se\n0.120281 0.500000 0.620281 Se\n0.620318 0.261513 0.383498 Se\n0.620281 0.120281 0.500000 Se\n0.512303 0.512303 0.262653 Se\n0.379682 0.763181 0.641195 Se\n0.737347 0.249651 0.249651 Se\n0.763181 0.641195 0.379682 Se\n0.379719 0.500000 0.879719 Se\n0.750349 0.000000 0.487697 Se\n0.750349 0.487697 0.000000 Se\n0.379682 0.641195 0.763181 Se\n0.121985 0.358805 0.738487 Se\n0.641195 0.379682 0.763181 Se\n0.236819 0.616502 0.878015 Se\n0.358805 0.121985 0.738487 Se\n0.249651 0.737347 0.249651 Se\n0.738487 0.121985 0.358805 Se\n0.487697 0.000000 0.750349 Se\n0.358805 0.738487 0.121985 Se\n0.500000 0.620281 0.120281 Se\n0.620318 0.383498 0.261513 Se\n0.500000 0.379719 0.879719 Se\n0.879719 0.500000 0.379719 Se\n0.620281 0.500000 0.120281 Se\n0.261513 0.383498 0.620318 Se\n0.616502 0.878015 0.236819 Se\n0.249651 0.249651 0.737347 Se\n0.379719 0.879719 0.500000 Se\n0.879719 0.379719 0.500000 Se\n0.487697 0.750349 0.000000 Se\n0.512303 0.262653 0.512303 Se\n0.763181 0.379682 0.641195 Se\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Ga",
"Se"
],
"chemical_system": "Ga-Se",
"density": 1.679040392537435,
"density_atomic": 0.013325361538567466,
"volume": 5403.230508351394,
"volume_molar": 45.193075944470074,
"formula_full": "Ga24 Se48",
"formula_reduced": "GaSe2",
"formula_anonymous": "AB2",
"energy": -276.11998267,
"energy_per_atom": -3.8349997593055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -253.46398267,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 23.6262252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.427000Z",
"spacegroup": 217
},
{
"id": "mp-1101036",
"created_at": "2022-09-04T14:48:08.142689Z",
"structure_string": "Tl90 Sb10 Te60\n1.0\n7.793327 -0.032717 -4.432237\n-2.490477 7.385100 -4.432370\n1.218186 1.687365 92.629826\nTl Sb Te\n90 10 60\ndirect\n0.007142 0.513110 0.931508 Tl\n0.196771 0.991777 0.968397 Tl\n0.487373 0.692369 0.968429 Tl\n0.307871 0.801916 0.931493 Tl\n0.009481 0.511326 0.831416 Tl\n0.199015 0.992354 0.868643 Tl\n0.692434 0.196859 0.968424 Tl\n0.513012 0.307906 0.931496 Tl\n0.502239 0.502234 0.900436 Tl\n0.487502 0.694197 0.868655 Tl\n0.304653 0.802836 0.831410 Tl\n0.802005 0.007092 0.931508 Tl\n0.991815 0.487188 0.968405 Tl\n0.008417 0.512183 0.731470 Tl\n0.196784 0.990830 0.768501 Tl\n0.694212 0.199062 0.868655 Tl\n0.511244 0.304675 0.831414 Tl\n0.498455 0.498445 0.799688 Tl\n0.488330 0.694221 0.768505 Tl\n0.306155 0.802506 0.731458 Tl\n0.802830 0.009472 0.831416 Tl\n0.992293 0.487378 0.868642 Tl\n0.008902 0.511838 0.631454 Tl\n0.197672 0.991468 0.668570 Tl\n0.694236 0.196772 0.768508 Tl\n0.512068 0.306185 0.731459 Tl\n0.500730 0.500731 0.700156 Tl\n0.488099 0.694227 0.668569 Tl\n0.305520 0.802666 0.631435 Tl\n0.802538 0.008385 0.731469 Tl\n0.990800 0.488238 0.768501 Tl\n0.008844 0.511953 0.531474 Tl\n0.197291 0.991296 0.568534 Tl\n0.694268 0.197695 0.668577 Tl\n0.511691 0.305571 0.631441 Tl\n0.499553 0.499557 0.599917 Tl\n0.488156 0.694097 0.568537 Tl\n0.305843 0.802690 0.531454 Tl\n0.802683 0.008792 0.631447 Tl\n0.991365 0.488036 0.668567 Tl\n0.008635 0.511964 0.431433 Tl\n0.197317 0.991208 0.468553 Tl\n0.694158 0.197310 0.568546 Tl\n0.511844 0.305903 0.531463 Tl\n0.500447 0.500443 0.500083 Tl\n0.488309 0.694429 0.468559 Tl\n0.305732 0.802305 0.431423 Tl\n0.802709 0.008704 0.531466 Tl\n0.991156 0.488047 0.568526 Tl\n0.009200 0.511762 0.331499 Tl\n0.197462 0.991615 0.368531 Tl\n0.694480 0.197334 0.468565 Tl\n0.511901 0.305773 0.431431 Tl\n0.499270 0.499269 0.399844 Tl\n0.487932 0.693815 0.368541 Tl\n0.305764 0.803228 0.331492 Tl\n0.802328 0.008532 0.431430 Tl\n0.991098 0.488162 0.468546 Tl\n0.007707 0.512622 0.231358 Tl\n0.197170 0.990528 0.268584 Tl\n0.693845 0.197493 0.368542 Tl\n0.511670 0.305780 0.331495 Tl\n0.501545 0.501555 0.300312 Tl\n0.488756 0.695325 0.268586 Tl\n0.305788 0.800938 0.231345 Tl\n0.803216 0.009170 0.331499 Tl\n0.991583 0.487817 0.368530 Tl\n0.008185 0.512812 0.131595 Tl\n0.197995 0.992908 0.168492 Tl\n0.695347 0.197164 0.268591 Tl\n0.512498 0.305803 0.231345 Tl\n0.003468 0.003484 0.100691 Tl\n0.497761 0.497766 0.199564 Tl\n0.486988 0.692094 0.168504 Tl\n0.307566 0.803141 0.131576 Tl\n0.800985 0.007646 0.231357 Tl\n0.990518 0.488674 0.268584 Tl\n0.007811 0.513547 0.031314 Tl\n0.200275 0.992125 0.068674 Tl\n0.692129 0.198084 0.168507 Tl\n0.512627 0.307631 0.131571 Tl\n0.996532 0.996516 0.999309 Tl\n0.486706 0.694854 0.068718 Tl\n0.305129 0.799584 0.031291 Tl\n0.803229 0.008223 0.131603 Tl\n0.992858 0.486890 0.168492 Tl\n0.694871 0.200416 0.068709 Tl\n0.513295 0.305146 0.031282 Tl\n0.799725 0.007875 0.031326 Tl\n0.992189 0.486453 0.068686 Tl\n0.995613 0.995623 0.899108 Sb\n0.508551 0.508590 0.001727 Sb\n0.002291 0.002288 0.800454 Sb\n0.998765 0.998782 0.699752 Sb\n0.000700 0.000701 0.600139 Sb\n0.001235 0.001218 0.400248 Sb\n0.997709 0.997712 0.299546 Sb\n0.999300 0.999298 0.499861 Sb\n0.004387 0.004377 0.200892 Sb\n0.491449 0.491410 0.098273 Sb\n0.246394 0.246287 0.949285 Te\n0.148568 0.318858 0.899905 Te\n0.318831 0.850599 0.899912 Te\n0.230693 0.230599 0.846116 Te\n0.752292 0.752342 0.950443 Te\n0.149200 0.320173 0.800043 Te\n0.680107 0.148508 0.899884 Te\n0.320302 0.851284 0.800055 Te\n0.850533 0.680234 0.899899 Te\n0.236331 0.236156 0.747231 Te\n0.770342 0.770408 0.854083 Te\n0.148666 0.319461 0.699985 Te\n0.680093 0.149155 0.800026 Te\n0.319574 0.851131 0.699997 Te\n0.851250 0.680235 0.800038 Te\n0.233396 0.233231 0.646649 Te\n0.763078 0.763283 0.752655 Te\n0.148894 0.319830 0.600011 Te\n0.680287 0.148648 0.699970 Te\n0.319827 0.851182 0.600011 Te\n0.851021 0.680323 0.699977 Te\n0.235157 0.235069 0.547015 Te\n0.766871 0.766998 0.653392 Te\n0.148862 0.319751 0.499995 Te\n0.680294 0.148906 0.600008 Te\n0.319706 0.851094 0.499992 Te\n0.851139 0.680249 0.600005 Te\n0.233129 0.233002 0.446608 Te\n0.764843 0.764931 0.552985 Te\n0.148979 0.319677 0.400023 Te\n0.680173 0.148818 0.499989 Te\n0.319713 0.851352 0.400030 Te\n0.851106 0.680170 0.499989 Te\n0.236922 0.236717 0.347345 Te\n0.766604 0.766769 0.453351 Te\n0.148750 0.319765 0.299962 Te\n0.680426 0.148869 0.400003 Te\n0.319907 0.850845 0.299974 Te\n0.851334 0.680539 0.400015 Te\n0.229659 0.229592 0.245917 Te\n0.763669 0.763844 0.352769 Te\n0.149467 0.319766 0.200101 Te\n0.679698 0.148716 0.299945 Te\n0.319893 0.851492 0.200116 Te\n0.850800 0.679827 0.299957 Te\n0.247708 0.247658 0.149557 Te\n0.769307 0.769401 0.253884 Te\n0.178619 0.349081 0.099686 Te\n0.681169 0.149401 0.200088 Te\n0.349477 0.818513 0.099749 Te\n0.851432 0.681141 0.200095 Te\n0.273697 0.273632 0.054752 Te\n0.753606 0.753713 0.150715 Te\n0.181282 0.351793 0.000222 Te\n0.647975 0.178753 0.099720 Te\n0.352025 0.821247 0.000280 Te\n0.818718 0.648207 0.099778 Te\n0.726302 0.726368 0.045248 Te\n0.650523 0.181487 0.000251 Te\n0.821381 0.650919 0.000314 Te\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"Te"
],
"chemical_system": "Sb-Te-Tl",
"density": 8.322443048216527,
"density_atomic": 0.029408094607123295,
"volume": 5440.6789061826685,
"volume_molar": 20.477833876871788,
"formula_full": "Tl90 Sb10 Te60",
"formula_reduced": "Tl9SbTe6",
"formula_anonymous": "AB6C9",
"energy": -513.34548332,
"energy_per_atom": -3.20840927075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.02548332,
"band_gap": 0.5497999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.561000Z",
"spacegroup": 85
},
{
"id": "mp-1206336",
"created_at": "2022-09-04T14:44:52.417412Z",
"structure_string": "La2 Ag1 Bi3\n1.0\n11.145852 0.000000 0.000000\n0.000000 11.145852 0.000000\n0.000000 0.000000 43.861241\nLa Ag Bi\n2 1 3\ndirect\n0.500000 0.500000 0.243696 La\n0.500000 0.500000 0.756304 La\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.692350 Bi\n0.500000 0.500000 0.307650 Bi\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Ag",
"Bi"
],
"chemical_system": "Ag-Bi-La",
"density": 0.30859457337557866,
"density_atomic": 0.001101143174320658,
"volume": 5448.882706557805,
"volume_molar": 546.8989773936813,
"formula_full": "La2 Ag1 Bi3",
"formula_reduced": "La2AgBi3",
"formula_anonymous": "AB2C3",
"energy": -11.60138885,
"energy_per_atom": -1.9335648083333332,
"energy_above_hull": null,
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"energy_uncorrected": -11.60138885,
"band_gap": 0.1204999999999998,
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"total_magnetization": 3.8886073,
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"updated_at": "2021-11-28T01:36:42.631000Z",
"spacegroup": 123
},
{
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"nelements": 3,
"elements": [
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"chemical_system": "As-Cs-S",
"density": 3.0987325113043176,
"density_atomic": 0.033478429630427894,
"volume": 5496.076190884592,
"volume_molar": 17.988121983256327,
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"energy_per_atom": -4.662930996086957,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 1.5072,
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"is_magnetic": false,
"total_magnetization": 5.68e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.493000Z",
"spacegroup": 60
},
{
"id": "mp-1195265",
"created_at": "2022-09-04T14:47:39.613329Z",
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{
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{
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"structure_string": "Na4 Si32 H28 O80\n1.0\n7.452846 0.002288 -0.002917\n-0.029481 15.068887 -0.030582\n-0.019285 -0.098678 49.254960\nNa Si H O\n4 32 28 80\ndirect\n0.017396 0.052852 0.262179 Na\n0.518727 0.155955 0.279850 Na\n0.009043 0.598253 0.158955 Na\n0.504212 0.705825 0.186847 Na\n0.521209 0.259185 0.372642 Si\n0.530277 0.462493 0.365000 Si\n0.246291 0.018040 0.329647 Si\n0.234048 0.221995 0.327104 Si\n0.823230 0.010671 0.324399 Si\n0.806924 0.216889 0.326913 Si\n0.319060 0.359159 0.278608 Si\n0.731281 0.353979 0.278530 Si\n0.213619 0.403442 0.163914 Si\n0.800305 0.395655 0.163941 Si\n0.286628 0.037363 0.121893 Si\n0.301246 0.242685 0.125466 Si\n0.710923 0.030853 0.122848 Si\n0.720949 0.237909 0.124727 Si\n0.013038 0.282444 0.079138 Si\n0.003459 0.487402 0.070010 Si\n0.514118 0.760744 0.367330 Si\n0.536147 0.965657 0.370864 Si\n0.237086 0.513736 0.320536 Si\n0.227992 0.720646 0.320621 Si\n0.819369 0.509207 0.319722 Si\n0.804253 0.715151 0.322267 Si\n0.319550 0.879260 0.282074 Si\n0.732052 0.866108 0.278208 Si\n0.211678 0.884675 0.165393 Si\n0.800085 0.871975 0.163421 Si\n0.289278 0.535774 0.114319 Si\n0.307239 0.741058 0.120076 Si\n0.714852 0.528785 0.114010 Si\n0.731758 0.733193 0.115729 Si\n0.022886 0.783496 0.073338 Si\n0.998021 0.988259 0.076973 Si\n0.240786 0.087433 0.190290 H\n0.848713 0.952235 0.225844 H\n0.290379 0.995705 0.203797 H\n0.985150 0.017395 0.211058 H\n0.230332 0.212640 0.250104 H\n0.775520 0.116916 0.236119 H\n0.272266 0.120392 0.234851 H\n0.811333 0.213986 0.250105 H\n0.525142 0.431340 0.187302 H\n0.033825 0.331628 0.254863 H\n0.001187 0.156062 0.051720 H\n0.021434 0.022232 0.032577 H\n0.533224 0.142456 0.400967 H\n0.626664 0.997443 0.413970 H\n0.286614 0.549017 0.192209 H\n0.826859 0.642881 0.203273 H\n0.184359 0.634697 0.205695 H\n0.732484 0.551889 0.193575 H\n0.955408 0.736326 0.236623 H\n0.636003 0.778759 0.231090 H\n0.002443 0.771502 0.208567 H\n0.514453 0.718068 0.248671 H\n0.497412 0.879417 0.188388 H\n0.043057 0.881985 0.257093 H\n0.033390 0.663844 0.044354 H\n0.047676 0.513954 0.024935 H\n0.507346 0.636902 0.393541 H\n0.578396 0.503329 0.408353 H\n0.571798 0.025827 0.398428 O\n0.516195 0.207304 0.401276 O\n0.530752 0.365204 0.378909 O\n0.336763 0.242627 0.355272 O\n0.698650 0.230011 0.355113 O\n0.352286 0.484609 0.347363 O\n0.704867 0.475217 0.345893 O\n0.032088 0.003513 0.333978 O\n0.019764 0.234334 0.331676 O\n0.280424 0.118696 0.318028 O\n0.775133 0.113616 0.316615 O\n0.311391 0.281729 0.302741 O\n0.722223 0.278647 0.303557 O\n0.285805 0.454607 0.293992 O\n0.778786 0.449606 0.293004 O\n0.524594 0.356514 0.267452 O\n0.186840 0.331893 0.254444 O\n0.864080 0.321631 0.255334 O\n0.228941 0.054616 0.207192 O\n0.262576 0.149169 0.253072 O\n0.867564 0.014339 0.220145 O\n0.772101 0.150635 0.253296 O\n0.345864 0.443372 0.186056 O\n0.671765 0.429141 0.187918 O\n0.005975 0.405535 0.174733 O\n0.257637 0.303283 0.152028 O\n0.204955 0.470203 0.136635 O\n0.769837 0.294850 0.151931 O\n0.785187 0.462699 0.137176 O\n0.256893 0.138565 0.133041 O\n0.757809 0.132941 0.131189 O\n0.498068 0.019469 0.115846 O\n0.510995 0.252036 0.117017 O\n0.187291 0.272245 0.098972 O\n0.835637 0.268971 0.098283 O\n0.179235 0.525997 0.086013 O\n0.817588 0.512378 0.085445 O\n0.017411 0.381968 0.065934 O\n0.978463 0.049183 0.049268 O\n0.017541 0.221108 0.052346 O\n0.536767 0.530044 0.391597 O\n0.492880 0.702201 0.394408 O\n0.523305 0.862671 0.378942 O\n0.342522 0.754521 0.346676 O\n0.695802 0.736969 0.350148 O\n0.349872 0.005204 0.358415 O\n0.699008 0.977699 0.349192 O\n0.028177 0.500280 0.328828 O\n0.016698 0.731744 0.328112 O\n0.276065 0.617669 0.313398 O\n0.770645 0.612324 0.312997 O\n0.275178 0.780091 0.293874 O\n0.734268 0.779063 0.298083 O\n0.329781 0.950510 0.307557 O\n0.792975 0.954650 0.296588 O\n0.520995 0.879902 0.268975 O\n0.170543 0.912888 0.260679 O\n0.860283 0.857278 0.252370 O\n0.250508 0.613417 0.189684 O\n0.000481 0.716014 0.218922 O\n0.766252 0.612678 0.187877 O\n0.576515 0.720851 0.231316 O\n0.345703 0.898335 0.190727 O\n0.651630 0.847636 0.185439 O\n0.005256 0.871908 0.176629 O\n0.271899 0.794422 0.148355 O\n0.211397 0.969873 0.144850 O\n0.814274 0.792797 0.139964 O\n0.767187 0.966207 0.147635 O\n0.255389 0.637075 0.126108 O\n0.767768 0.629526 0.124422 O\n0.500878 0.520587 0.108606 O\n0.517566 0.748853 0.111760 O\n0.185173 0.777622 0.095635 O\n0.833115 0.753519 0.087321 O\n0.175571 0.019934 0.093728 O\n0.820071 0.003315 0.095259 O\n0.012877 0.887927 0.065206 O\n0.994387 0.541120 0.040864 O\n0.061178 0.727448 0.045914 O\n",
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},
{
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0.332554 Tl\n0.676327 0.655480 0.832554 Tl\n0.667446 0.323673 0.155480 Tl\n0.167446 0.176327 0.844520 Tl\n0.332554 0.823673 0.344520 Tl\n0.832554 0.676327 0.655480 Tl\n0.844520 0.332554 0.676327 Tl\n0.155480 0.832554 0.823673 Tl\n0.655480 0.667446 0.176327 Tl\n0.344520 0.167446 0.323673 Tl\n0.676327 0.844520 0.332554 Tl\n0.823673 0.155480 0.832554 Tl\n0.176327 0.655480 0.667446 Tl\n0.323673 0.344520 0.167446 Tl\n0.332554 0.676327 0.844520 Tl\n0.832554 0.823673 0.155480 Tl\n0.667446 0.176327 0.655480 Tl\n0.167446 0.323673 0.344520 Tl\n0.013721 0.666172 0.480791 Tl\n0.986279 0.166172 0.019209 Tl\n0.486279 0.333828 0.980791 Tl\n0.513721 0.833828 0.519209 Tl\n0.480791 0.013721 0.666172 Tl\n0.019209 0.986279 0.166172 Tl\n0.980791 0.486279 0.333828 Tl\n0.519209 0.513721 0.833828 Tl\n0.666172 0.480791 0.013721 Tl\n0.166172 0.019209 0.986279 Tl\n0.333828 0.980791 0.486279 Tl\n0.833828 0.519209 0.513721 Tl\n0.986279 0.333828 0.519209 Tl\n0.013721 0.833828 0.980791 Tl\n0.513721 0.666172 0.019209 Tl\n0.486279 0.166172 0.480791 Tl\n0.519209 0.986279 0.333828 Tl\n0.980791 0.013721 0.833828 Tl\n0.019209 0.513721 0.666172 Tl\n0.480791 0.486279 0.166172 Tl\n0.333828 0.519209 0.986279 Tl\n0.833828 0.980791 0.013721 Tl\n0.666172 0.019209 0.513721 Tl\n0.166172 0.480791 0.486279 Tl\n0.323364 0.676636 0.176636 Pb\n0.676636 0.176636 0.323364 Pb\n0.176636 0.323364 0.676636 Pb\n0.823364 0.823364 0.823364 Pb\n0.676636 0.323364 0.823364 Pb\n0.323364 0.823364 0.676636 Pb\n0.823364 0.676636 0.323364 Pb\n0.176636 0.176636 0.176636 Pb\n0.145966 0.509118 0.298400 S\n0.854034 0.009118 0.201600 S\n0.354034 0.490882 0.798400 S\n0.645966 0.990882 0.701600 S\n0.298400 0.145966 0.509118 S\n0.201600 0.854034 0.009118 S\n0.798400 0.354034 0.490882 S\n0.701600 0.645966 0.990882 S\n0.509118 0.298400 0.145966 S\n0.009118 0.201600 0.854034 S\n0.490882 0.798400 0.354034 S\n0.990882 0.701600 0.645966 S\n0.854034 0.490882 0.701600 S\n0.145966 0.990882 0.798400 S\n0.645966 0.509118 0.201600 S\n0.354034 0.009118 0.298400 S\n0.701600 0.854034 0.490882 S\n0.798400 0.145966 0.990882 S\n0.201600 0.645966 0.509118 S\n0.298400 0.354034 0.009118 S\n0.490882 0.701600 0.854034 S\n0.990882 0.798400 0.145966 S\n0.509118 0.201600 0.645966 S\n0.009118 0.298400 0.354034 S\n0.001756 0.509514 0.144253 S\n0.998244 0.009514 0.355747 S\n0.498244 0.490486 0.644253 S\n0.501756 0.990486 0.855747 S\n0.144253 0.001756 0.509514 S\n0.355747 0.998244 0.009514 S\n0.644253 0.498244 0.490486 S\n0.855747 0.501756 0.990486 S\n0.509514 0.144253 0.001756 S\n0.009514 0.355747 0.998244 S\n0.490486 0.644253 0.498244 S\n0.990486 0.855747 0.501756 S\n0.998244 0.490486 0.855747 S\n0.001756 0.990486 0.644253 S\n0.501756 0.509514 0.355747 S\n0.498244 0.009514 0.144253 S\n0.855747 0.998244 0.490486 S\n0.644253 0.001756 0.990486 S\n0.355747 0.501756 0.509514 S\n0.144253 0.498244 0.009514 S\n0.490486 0.855747 0.998244 S\n0.990486 0.644253 0.001756 S\n0.509514 0.355747 0.501756 S\n0.009514 0.144253 0.498244 S\n0.291266 0.525206 0.155963 S\n0.708734 0.025206 0.344037 S\n0.208734 0.474794 0.655963 S\n0.791266 0.974794 0.844037 S\n0.155963 0.291266 0.525206 S\n0.344037 0.708734 0.025206 S\n0.655963 0.208734 0.474794 S\n0.844037 0.791266 0.974794 S\n0.525206 0.155963 0.291266 S\n0.025206 0.344037 0.708734 S\n0.474794 0.655963 0.208734 S\n0.974794 0.844037 0.791266 S\n0.708734 0.474794 0.844037 S\n0.291266 0.974794 0.655963 S\n0.791266 0.525206 0.344037 S\n0.208734 0.025206 0.155963 S\n0.844037 0.708734 0.474794 S\n0.655963 0.291266 0.974794 S\n0.344037 0.791266 0.525206 S\n0.155963 0.208734 0.025206 S\n0.474794 0.844037 0.708734 S\n0.974794 0.655963 0.291266 S\n0.525206 0.344037 0.791266 S\n0.025206 0.155963 0.208734 S\n0.344794 0.648630 0.365088 S\n0.655206 0.148630 0.134912 S\n0.155206 0.351370 0.865088 S\n0.844794 0.851370 0.634912 S\n0.365088 0.344794 0.648630 S\n0.134912 0.655206 0.148630 S\n0.865088 0.155206 0.351370 S\n0.634912 0.844794 0.851370 S\n0.648630 0.365088 0.344794 S\n0.148630 0.134912 0.655206 S\n0.351370 0.865088 0.155206 S\n0.851370 0.634912 0.844794 S\n0.655206 0.351370 0.634912 S\n0.344794 0.851370 0.865088 S\n0.844794 0.648630 0.134912 S\n0.155206 0.148630 0.365088 S\n0.634912 0.655206 0.351370 S\n0.865088 0.344794 0.851370 S\n0.134912 0.844794 0.648630 S\n0.365088 0.155206 0.148630 S\n0.351370 0.634912 0.655206 S\n0.851370 0.865088 0.344794 S\n0.648630 0.134912 0.844794 S\n0.148630 0.365088 0.155206 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n-0.000000 0.500000 0.500000 S\n-0.000000 0.000000 -0.000000 S\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Hf",
"Tl",
"Pb",
"S"
],
"chemical_system": "Hf-Pb-S-Tl",
"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
"volume": 5559.296869282525,
"volume_molar": 16.095609746849366,
"formula_full": "Hf28 Tl72 Pb8 S100",
"formula_reduced": "Hf7Tl18Pb2S25",
"formula_anonymous": "A2B7C18D25",
"energy": -1127.67504012,
"energy_per_atom": -5.421514615961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.37504012,
"band_gap": 1.4819,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.123000Z",
"spacegroup": 205
},
{
"id": "mp-1100389",
"created_at": "2022-09-04T14:45:18.224811Z",
"structure_string": "Ca2 Sn2 S6\n1.0\n10.040271 17.248054 0.000000\n-10.040271 17.248054 0.000000\n0.000000 9.442268 16.122195\nCa Sn S\n2 2 6\ndirect\n0.735478 0.764623 0.245852 Ca\n0.235377 0.264522 0.754148 Ca\n0.500002 0.499998 0.000000 Sn\n0.999997 0.000003 0.500000 Sn\n0.034556 0.982779 0.942788 S\n0.017221 0.965444 0.057212 S\n0.482765 0.534729 0.541184 S\n0.465271 0.517235 0.458816 S\n0.256085 0.243954 0.315950 S\n0.756046 0.743915 0.684050 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 0.1516528638117836,
"density_atomic": 0.0017908544743125607,
"volume": 5583.926635824841,
"volume_molar": 336.2719219445045,
"formula_full": "Ca2 Sn2 S6",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -21.996252150000004,
"energy_per_atom": -2.199625215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.97825215,
"band_gap": 0.0442,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.5698615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.648000Z",
"spacegroup": 5
}
]
}