{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=chemical_system&page=12137","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=chemical_system&page=12135","results":[{"id":"mp-619061","created_at":"2022-09-04T14:42:47.377491Z","structure_string":"Yb16 S24\n1.0\n-6.418249 6.418249 6.418249\n6.418249 -6.418249 6.418249\n6.418249 6.418249 -6.418249\nYb S\n16 24\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.250000 0.547988 0.297988 Yb\n0.750000 0.952012 0.202012 Yb\n0.547988 0.297988 0.250000 Yb\n0.952012 0.202012 0.750000 Yb\n0.297988 0.250000 0.547988 Yb\n0.202012 0.750000 0.952012 Yb\n0.750000 0.452012 0.702012 Yb\n0.250000 0.047988 0.797988 Yb\n0.452012 0.702012 0.750000 Yb\n0.047988 0.797988 0.250000 Yb\n0.702012 0.750000 0.452012 Yb\n0.797988 0.250000 0.047988 Yb\n0.280045 0.763021 0.218363 S\n0.455342 0.736979 0.017024 S\n0.219955 0.438317 0.482976 S\n0.044658 0.061683 0.281637 S\n0.763021 0.218363 0.280045 S\n0.736979 0.017024 0.455342 S\n0.438317 0.482976 0.219955 S\n0.061683 0.281637 0.044658 S\n0.218363 0.280045 0.763021 S\n0.017024 0.455342 0.736979 S\n0.482976 0.219955 0.438317 S\n0.281637 0.044658 0.061683 S\n0.719955 0.236979 0.781637 S\n0.544658 0.263021 0.982976 S\n0.780045 0.561683 0.517024 S\n0.955342 0.938317 0.718363 S\n0.236979 0.781637 0.719955 S\n0.263021 0.982976 0.544658 S\n0.561683 0.517024 0.780045 S\n0.938317 0.718363 0.955342 S\n0.781637 0.719955 0.236979 S\n0.982976 0.544658 0.263021 S\n0.517024 0.780045 0.561683 S\n0.718363 0.955342 0.938317 S\n","nsites":40,"nelements":2,"elements":["Yb","S"],"chemical_system":"S-Yb","density":5.55548269151185,"density_atomic":0.037822507229200907,"volume":1057.571349186443,"volume_molar":15.922108821359679,"formula_full":"Yb16 S24","formula_reduced":"Yb2S3","formula_anonymous":"A2B3","energy":-185.7520072,"energy_per_atom":-4.64380018,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-173.6800072,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.7468598,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.747000Z","spacegroup":206},{"id":"mp-16789","created_at":"2022-09-04T14:43:13.139080Z","structure_string":"Yb12 S18\n1.0\n4.085891 0.000000 0.000000\n0.000000 11.478086 0.000000\n0.000000 4.488797 15.081125\nYb S\n12 18\ndirect\n0.750000 0.512307 0.887540 Yb\n0.250000 0.487693 0.112460 Yb\n0.750000 0.506485 0.623475 Yb\n0.250000 0.493515 0.376525 Yb\n0.750000 0.089091 0.326265 Yb\n0.250000 0.910909 0.673735 Yb\n0.750000 0.797971 0.244103 Yb\n0.250000 0.202029 0.755897 Yb\n0.750000 0.210376 0.546251 Yb\n0.250000 0.789624 0.453749 Yb\n0.750000 0.219235 0.987431 Yb\n0.250000 0.780765 0.012569 Yb\n0.750000 0.973863 0.029668 S\n0.250000 0.026137 0.970332 S\n0.750000 0.628238 0.016575 S\n0.250000 0.371762 0.983425 S\n0.750000 0.320052 0.368036 S\n0.250000 0.679948 0.631964 S\n0.750000 0.713267 0.746591 S\n0.250000 0.286733 0.253409 S\n0.750000 0.279448 0.170127 S\n0.250000 0.720552 0.829873 S\n0.750000 0.959450 0.511235 S\n0.250000 0.040550 0.488765 S\n0.250000 0.946696 0.286234 S\n0.750000 0.053304 0.713766 S\n0.250000 0.357986 0.575617 S\n0.750000 0.642014 0.424383 S\n0.250000 0.664481 0.202204 S\n0.750000 0.335519 0.797796 S\n","nsites":30,"nelements":2,"elements":["Yb","S"],"chemical_system":"S-Yb","density":6.230210900258388,"density_atomic":0.042416151736824566,"volume":707.2777414164804,"volume_molar":14.197753717416422,"formula_full":"Yb12 S18","formula_reduced":"Yb2S3","formula_anonymous":"A2B3","energy":-148.38509509,"energy_per_atom":-4.9461698363333335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-139.33109509,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012643,"is_theoretical":false,"updated_at":"2021-11-28T01:36:12.881000Z","spacegroup":11},{"id":"mp-1105888","created_at":"2022-09-04T14:47:15.344962Z","structure_string":"Yb8 S12\n1.0\n4.050633 0.000000 0.000000\n0.000000 10.270610 0.000000\n0.000000 0.000000 11.433734\nYb S\n8 12\ndirect\n0.250000 0.171898 0.502973 Yb\n0.250000 0.328102 0.002973 Yb\n0.750000 0.828102 0.497027 Yb\n0.750000 0.671898 0.997027 Yb\n0.750000 0.518558 0.654673 Yb\n0.750000 0.981442 0.154673 Yb\n0.250000 0.481442 0.345327 Yb\n0.250000 0.018558 0.845327 Yb\n0.250000 0.655223 0.528558 S\n0.250000 0.844777 0.028558 S\n0.750000 0.344777 0.471442 S\n0.750000 0.155223 0.971442 S\n0.750000 0.056797 0.649791 S\n0.750000 0.443203 0.149791 S\n0.250000 0.943203 0.350209 S\n0.250000 0.556797 0.850209 S\n0.250000 0.372016 0.764721 S\n0.250000 0.127984 0.264721 S\n0.750000 0.627984 0.235279 S\n0.750000 0.872016 0.735279 S\n","nsites":20,"nelements":2,"elements":["Yb","S"],"chemical_system":"S-Yb","density":6.175814755017931,"density_atomic":0.0420458151322769,"volume":475.67159625945266,"volume_molar":14.322806541041565,"formula_full":"Yb8 S12","formula_reduced":"Yb2S3","formula_anonymous":"A2B3","energy":-100.58059485,"energy_per_atom":-5.0290297425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-94.54459485,"band_gap":1.7725000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022337,"is_theoretical":false,"updated_at":"2021-11-28T01:38:00.322000Z","spacegroup":62},{"id":"mp-1101633","created_at":"2022-09-04T14:47:11.039807Z","structure_string":"Yb16 S29\n1.0\n-5.364127 5.364127 8.229885\n5.364127 -5.364127 8.229885\n5.364127 5.364127 -8.229885\nYb S\n16 29\ndirect\n0.980659 0.980659 0.251397 Yb\n0.014786 0.770470 0.499075 Yb\n0.230723 0.230723 0.745133 Yb\n0.484289 0.985214 0.755684 Yb\n0.270738 0.019341 0.000000 Yb\n0.514410 0.769277 0.000000 Yb\n0.485590 0.485590 0.254867 Yb\n0.728606 0.229530 0.244316 Yb\n0.515711 0.271394 0.500925 Yb\n0.770470 0.014786 0.499075 Yb\n0.729262 0.729262 0.748603 Yb\n0.985214 0.484289 0.755684 Yb\n0.769277 0.514410 0.000000 Yb\n0.019341 0.270738 0.000000 Yb\n0.229530 0.728606 0.244316 Yb\n0.271394 0.515711 0.500925 Yb\n0.259410 0.259410 0.518219 S\n0.500000 0.244964 0.744964 S\n0.740590 0.258809 0.000000 S\n0.802030 0.802030 0.242399 S\n0.755036 0.500000 0.255036 S\n0.000000 0.231753 0.231753 S\n0.741191 0.741191 0.481781 S\n0.197589 0.940043 0.499207 S\n0.060980 0.060980 0.752487 S\n0.000000 0.768247 0.768247 S\n0.301618 0.802411 0.742454 S\n0.244964 0.500000 0.744964 S\n0.000000 0.000000 0.000000 S\n0.440370 0.197970 0.000000 S\n0.258809 0.740590 0.000000 S\n0.691507 0.939020 0.000000 S\n0.308493 0.308493 0.247513 S\n0.231753 0.000000 0.231753 S\n0.559164 0.059957 0.257546 S\n0.500000 0.755036 0.255036 S\n0.698382 0.440836 0.500793 S\n0.940043 0.197589 0.499207 S\n0.559630 0.559630 0.757601 S\n0.802411 0.301618 0.742454 S\n0.768247 0.000000 0.768247 S\n0.939020 0.691507 0.000000 S\n0.197970 0.440370 0.000000 S\n0.059957 0.559164 0.257546 S\n0.440836 0.698382 0.500793 S\n","nsites":45,"nelements":2,"elements":["Yb","S"],"chemical_system":"S-Yb","density":6.4837430425748055,"density_atomic":0.04750733324878791,"volume":947.2221849275894,"volume_molar":12.67623406361932,"formula_full":"Yb16 S29","formula_reduced":"Yb16S29","formula_anonymous":"A16B29","energy":-215.68745644,"energy_per_atom":-4.793054587555556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-201.10045644,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001024,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.833000Z","spacegroup":121},{"id":"mp-632532","created_at":"2022-09-04T14:48:09.862709Z","structure_string":"Yb4 S6\n1.0\n5.526868 4.204824 0.000000\n-5.526868 4.204824 0.000000\n0.000000 3.083359 4.825842\nYb S\n4 6\ndirect\n0.568443 0.834724 0.792477 Yb\n0.431557 0.165276 0.207523 Yb\n0.834724 0.568443 0.292477 Yb\n0.165276 0.431557 0.707523 Yb\n0.187691 0.430859 0.205856 S\n0.883208 0.116792 0.250000 S\n0.569141 0.812309 0.294144 S\n0.812309 0.569141 0.794144 S\n0.116792 0.883208 0.750000 S\n0.430859 0.187691 0.705856 S\n","nsites":10,"nelements":2,"elements":["Yb","S"],"chemical_system":"S-Yb","density":6.548494620894174,"density_atomic":0.04458307205557151,"volume":224.3003799185325,"volume_molar":13.5076846039088,"formula_full":"Yb4 S6","formula_reduced":"Yb2S3","formula_anonymous":"A2B3","energy":-50.01650783000001,"energy_per_atom":-5.0016507830000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.99850783000001,"band_gap":1.5016999999999996,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.67e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:27.521000Z","spacegroup":15},{"id":"mp-573084","created_at":"2022-09-04T14:44:44.525325Z","structure_string":"Yb12 S18\n1.0\n3.630603 -6.288389 0.000000\n3.630603 6.288389 0.000000\n0.000000 0.000000 15.483345\nYb S\n12 18\ndirect\n0.000000 0.000000 0.306264 Yb\n0.333333 0.666667 0.205173 Yb\n0.666667 0.333333 0.978697 Yb\n0.666667 0.333333 0.205173 Yb\n0.333333 0.666667 0.705173 Yb\n0.666667 0.333333 0.705173 Yb\n0.333333 0.666667 0.978697 Yb\n0.000000 0.000000 0.048545 Yb\n0.666667 0.333333 0.478697 Yb\n0.000000 0.000000 0.806264 Yb\n0.333333 0.666667 0.478697 Yb\n0.000000 0.000000 0.548545 Yb\n0.000000 0.718855 0.922200 S\n0.718855 0.718855 0.422200 S\n0.000000 0.506422 0.831689 S\n0.281145 0.000000 0.422200 S\n0.354789 0.354789 0.607694 S\n0.000000 0.645211 0.607694 S\n0.000000 0.493578 0.331689 S\n0.000000 0.354789 0.107694 S\n0.718855 0.000000 0.922200 S\n0.493578 0.000000 0.331689 S\n0.645211 0.645211 0.107694 S\n0.493578 0.493578 0.831689 S\n0.281145 0.281145 0.922200 S\n0.000000 0.281145 0.422200 S\n0.645211 0.000000 0.607694 S\n0.506422 0.000000 0.831689 S\n0.354789 0.000000 0.107694 S\n0.506422 0.506422 0.331689 S\n","nsites":30,"nelements":2,"elements":["Yb","S"],"chemical_system":"S-Yb","density":6.232751199870316,"density_atomic":0.042433446453732475,"volume":706.9894742749839,"volume_molar":14.191967099741175,"formula_full":"Yb12 S18","formula_reduced":"Yb2S3","formula_anonymous":"A2B3","energy":-146.02142589,"energy_per_atom":-4.867380862999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.96742589,"band_gap":1.2094,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0023298,"is_theoretical":false,"updated_at":"2021-11-28T01:36:39.726000Z","spacegroup":185},{"id":"mp-672705","created_at":"2022-09-04T14:44:18.222311Z","structure_string":"Yb2 S4\n1.0\n2.162163 4.369753 0.000000\n-2.162163 4.369753 0.000000\n0.000000 3.949165 6.928285\nYb S\n2 4\ndirect\n0.865940 0.134060 0.250000 Yb\n0.134060 0.865940 0.750000 Yb\n0.211272 0.471163 0.528441 S\n0.528837 0.788728 0.971559 S\n0.788728 0.528837 0.471559 S\n0.471163 0.211272 0.028441 S\n","nsites":6,"nelements":2,"elements":["Yb","S"],"chemical_system":"S-Yb","density":6.0164150122469895,"density_atomic":0.04583003510585158,"volume":130.91851197892535,"volume_molar":13.140161787113911,"formula_full":"Yb2 S4","formula_reduced":"YbS2","formula_anonymous":"AB2","energy":-30.09913818,"energy_per_atom":-5.01652303,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.08713818,"band_gap":1.2298999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0038868,"is_theoretical":false,"updated_at":"2021-11-28T01:36:38.610000Z","spacegroup":15},{"id":"mp-1193115","created_at":"2022-09-04T14:44:03.199101Z","structure_string":"Yb8 Zn4 S16\n1.0\n6.297907 0.000000 0.000000\n0.000000 8.066472 0.000000\n0.000000 0.000000 13.774496\nYb Zn S\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.005682 0.750000 0.267405 Yb\n0.494318 0.750000 0.767405 Yb\n0.994318 0.250000 0.732595 Yb\n0.505682 0.250000 0.232595 Yb\n0.596575 0.750000 0.093227 Zn\n0.903425 0.750000 0.593227 Zn\n0.403425 0.250000 0.906773 Zn\n0.096575 0.250000 0.406773 Zn\n0.234797 0.750000 0.092302 S\n0.265203 0.750000 0.592302 S\n0.765203 0.250000 0.907698 S\n0.734797 0.250000 0.407698 S\n0.759551 0.750000 0.433885 S\n0.740449 0.750000 0.933885 S\n0.240449 0.250000 0.566115 S\n0.259551 0.250000 0.066115 S\n0.750295 0.518866 0.167474 S\n0.749705 0.981134 0.667474 S\n0.249705 0.018866 0.832526 S\n0.250295 0.481134 0.332526 S\n0.249705 0.481134 0.832526 S\n0.250295 0.018866 0.332526 S\n0.750295 0.981134 0.167474 S\n0.749705 0.518866 0.667474 S\n","nsites":28,"nelements":3,"elements":["Yb","Zn","S"],"chemical_system":"S-Yb-Zn","density":5.12324758580426,"density_atomic":0.04001312218178056,"volume":699.7704371279835,"volume_molar":15.050414543112312,"formula_full":"Yb8 Zn4 S16","formula_reduced":"Yb2ZnS4","formula_anonymous":"AB2C4","energy":-122.75361422,"energy_per_atom":-4.384057650714285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-114.70561422,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.1624968,"is_theoretical":false,"updated_at":"2021-11-28T01:36:29.557000Z","spacegroup":62},{"id":"mp-675293","created_at":"2022-09-04T14:48:23.587875Z","structure_string":"Yb2 Y4 S8\n1.0\n-4.180701 4.180701 4.163535\n4.180701 -4.180701 4.163535\n4.180701 4.180701 -4.163535\nYb Y S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.997579 0.375000 0.122579 Y\n0.625000 0.747579 0.622579 Y\n0.252421 0.875000 0.877421 Y\n0.125000 0.002421 0.377421 Y\n0.879932 0.629466 0.894718 S\n0.370534 0.265251 0.250466 S\n0.235215 0.484749 0.605282 S\n0.370068 0.764785 0.249534 S\n0.879466 0.629932 0.394718 S\n0.515251 0.120534 0.750466 S\n0.734749 0.985215 0.105282 S\n0.014785 0.120068 0.749534 S\n","nsites":14,"nelements":3,"elements":["Yb","Y","S"],"chemical_system":"S-Y-Yb","density":5.466324909702062,"density_atomic":0.04809585038363151,"volume":291.0854031757515,"volume_molar":12.521123365040904,"formula_full":"Yb2 Y4 S8","formula_reduced":"Yb(YS2)2","formula_anonymous":"AB2C4","energy":-95.57225662,"energy_per_atom":-6.826589758571429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.54825662,"band_gap":2.1278,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0007489,"is_theoretical":true,"updated_at":"2021-11-28T01:39:31.944000Z","spacegroup":122},{"id":"mp-1001015","created_at":"2022-09-04T14:46:39.784221Z","structure_string":"Y4 Zn2 S8\n1.0\n0.000000 5.516157 5.516157\n5.516157 0.000000 5.516157\n5.516157 5.516157 0.000000\nY Zn S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.870463 0.376512 0.376512 S\n0.376512 0.870463 0.376512 S\n0.376512 0.376512 0.870463 S\n0.376512 0.376512 0.376512 S\n0.379537 0.873488 0.873488 S\n0.873488 0.379537 0.873488 S\n0.873488 0.873488 0.379537 S\n0.873488 0.873488 0.873488 S\n","nsites":14,"nelements":3,"elements":["Y","Zn","S"],"chemical_system":"S-Y-Zn","density":3.6751536205011552,"density_atomic":0.04170500566368863,"volume":335.691118540943,"volume_molar":14.439851198110036,"formula_full":"Y4 Zn2 S8","formula_reduced":"Y2ZnS4","formula_anonymous":"AB2C4","energy":-88.82620274,"energy_per_atom":-6.344728767142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.80220274,"band_gap":0.6718999999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":3.9e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:46.194000Z","spacegroup":227},{"id":"mp-1194113","created_at":"2022-09-04T14:43:56.431867Z","structure_string":"Y8 Zn4 S16\n1.0\n6.345172 0.000000 0.000000\n0.000000 7.917951 0.000000\n0.000000 0.000000 13.598706\nY Zn S\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.002771 0.750000 0.265828 Y\n0.497229 0.750000 0.765828 Y\n0.997229 0.250000 0.734172 Y\n0.502771 0.250000 0.234172 Y\n0.588960 0.750000 0.092501 Zn\n0.911040 0.750000 0.592501 Zn\n0.411040 0.250000 0.907499 Zn\n0.088960 0.250000 0.407499 Zn\n0.225408 0.750000 0.091176 S\n0.274592 0.750000 0.591176 S\n0.774592 0.250000 0.908824 S\n0.725408 0.250000 0.408824 S\n0.757177 0.750000 0.431257 S\n0.742823 0.750000 0.931257 S\n0.242823 0.250000 0.568743 S\n0.257177 0.250000 0.068743 S\n0.755189 0.513871 0.167634 S\n0.744811 0.986129 0.667634 S\n0.244811 0.013871 0.832366 S\n0.255189 0.486129 0.332366 S\n0.244811 0.486129 0.832366 S\n0.255189 0.013871 0.332366 S\n0.755189 0.986129 0.167634 S\n0.744811 0.513871 0.667634 S\n","nsites":28,"nelements":3,"elements":["Y","Zn","S"],"chemical_system":"S-Y-Zn","density":3.6115326924995723,"density_atomic":0.04098304641065656,"volume":683.2093378182677,"volume_molar":14.694224288885712,"formula_full":"Y8 Zn4 S16","formula_reduced":"Y2ZnS4","formula_anonymous":"AB2C4","energy":-178.59851865,"energy_per_atom":-6.378518523214285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-170.55051865,"band_gap":2.3355,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0070277,"is_theoretical":false,"updated_at":"2021-11-28T01:36:08.308000Z","spacegroup":62},{"id":"mp-1197050","created_at":"2022-09-04T14:40:10.949793Z","structure_string":"Y8 Zr4 S20\n1.0\n7.271887 0.000000 0.000000\n0.000000 7.768030 0.000000\n0.000000 0.000000 11.615667\nY Zr S\n8 4 20\ndirect\n0.522425 0.497356 0.320966 Y\n0.977575 0.002644 0.820966 Y\n0.477575 0.997356 0.679034 Y\n0.022425 0.502644 0.179034 Y\n0.477575 0.502644 0.679034 Y\n0.022425 0.997356 0.179034 Y\n0.522425 0.002644 0.320966 Y\n0.977575 0.497356 0.820966 Y\n0.077682 0.750000 0.493686 Zr\n0.422318 0.750000 0.993686 Zr\n0.922318 0.250000 0.506314 Zr\n0.577682 0.250000 0.006314 Zr\n0.839018 0.962855 0.594893 S\n0.660982 0.537145 0.094893 S\n0.160982 0.462855 0.405107 S\n0.339018 0.037145 0.905107 S\n0.160982 0.037145 0.405107 S\n0.339018 0.462855 0.905107 S\n0.839018 0.537145 0.594893 S\n0.660982 0.962855 0.094893 S\n0.830398 0.750000 0.318280 S\n0.669602 0.750000 0.818280 S\n0.169602 0.250000 0.681720 S\n0.330398 0.250000 0.181720 S\n0.448123 0.750000 0.497825 S\n0.051877 0.750000 0.997825 S\n0.551877 0.250000 0.502175 S\n0.948123 0.250000 0.002175 S\n0.190199 0.750000 0.708389 S\n0.309801 0.750000 0.208389 S\n0.809801 0.250000 0.291611 S\n0.690199 0.250000 0.791611 S\n","nsites":32,"nelements":3,"elements":["Y","Zr","S"],"chemical_system":"S-Y-Zr","density":4.3463951782678745,"density_atomic":0.04876944456473975,"volume":656.1485431215258,"volume_molar":12.348184019208619,"formula_full":"Y8 Zr4 S20","formula_reduced":"Y2ZrS5","formula_anonymous":"AB2C5","energy":-238.35680497,"energy_per_atom":-7.4486501553125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-228.29680497,"band_gap":1.2348,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0057389,"is_theoretical":false,"updated_at":"2021-11-28T01:34:53.532000Z","spacegroup":62}]}