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0.433409 Si\n0.022800 0.232263 0.933409 Si\n0.977200 0.767737 0.433409 Si\n0.723073 0.693260 0.974911 O\n0.276927 0.306740 0.474911 O\n0.276927 0.193260 0.974911 O\n0.723073 0.806740 0.474911 O\n0.122612 0.610465 0.910307 O\n0.877388 0.389535 0.410307 O\n0.877388 0.110465 0.910307 O\n0.122612 0.889535 0.410307 O\n0.929228 0.806115 0.847366 O\n0.070772 0.193885 0.347366 O\n0.070772 0.306115 0.847366 O\n0.929228 0.693885 0.347366 O\n0.355559 0.030646 0.777683 O\n0.644441 0.969354 0.277683 O\n0.644441 0.530646 0.777683 O\n0.355559 0.469354 0.277683 O\n0.860378 0.309089 0.998705 O\n0.139622 0.690911 0.498705 O\n0.139622 0.809089 0.998705 O\n0.860378 0.190911 0.498705 O\n0.395040 0.426639 0.111370 O\n0.604960 0.573361 0.611370 O\n0.604960 0.926639 0.111370 O\n0.395040 0.073361 0.611370 O\n0.588395 0.146422 0.171882 O\n0.411605 0.853578 0.671882 O\n0.411605 0.646422 0.171882 O\n0.588395 0.353578 0.671882 O\n0.227736 0.988553 0.200587 O\n0.772264 0.011447 0.700587 O\n0.772264 0.488553 0.200587 O\n0.227736 0.511447 0.700587 O\n","nsites":64,"nelements":4,"elements":["K","Cd","Si","O"],"chemical_system":"Cd-K-O-Si","density":3.5506830178863495,"density_atomic":0.060511967136499666,"volume":1057.642033940695,"volume_molar":9.951983128255566,"formula_full":"K16 Cd8 Si8 O32","formula_reduced":"K2CdSiO4","formula_anonymous":"ABC2D4","energy":-377.68002179,"energy_per_atom":-5.90125034046875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-355.69602179,"band_gap":2.6153,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0033332,"is_theoretical":false,"updated_at":"2021-11-28T01:35:55.212000Z","spacegroup":29},{"id":"mp-601228","created_at":"2022-09-04T14:42:44.155277Z","structure_string":"Na4 H8 C4 S4 O16 F12\n1.0\n7.523702 0.000000 0.000000\n0.000000 10.270202 0.000000\n0.000000 3.880837 9.979615\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.030971 0.498354 0.768725 Na\n0.469029 0.498354 0.268725 Na\n0.969029 0.501646 0.231275 Na\n0.530971 0.501646 0.731275 Na\n0.760302 0.220798 0.417173 H\n0.239051 0.834655 0.514394 H\n0.260302 0.779202 0.082827 H\n0.739051 0.165345 0.985606 H\n0.239698 0.779202 0.582827 H\n0.260949 0.834655 0.014394 H\n0.760949 0.165345 0.485606 H\n0.739698 0.220798 0.917173 H\n0.691358 0.856541 0.394666 C\n0.308642 0.143459 0.605334 C\n0.191358 0.143459 0.105334 C\n0.808642 0.856541 0.894666 C\n0.671536 0.693517 0.936766 S\n0.171536 0.306483 0.563234 S\n0.328464 0.306483 0.063234 S\n0.828464 0.693517 0.436766 S\n0.238051 0.520721 0.116268 O\n0.725010 0.636485 0.337212 O\n0.506204 0.265791 0.107401 O\n0.261949 0.520721 0.616268 O\n0.774990 0.636485 0.837212 O\n0.294194 0.389556 0.923701 O\n0.705806 0.610444 0.076299 O\n0.274990 0.363515 0.662788 O\n0.738051 0.479279 0.383732 O\n0.761949 0.479279 0.883732 O\n0.205806 0.389556 0.423701 O\n0.493796 0.734209 0.892599 O\n0.225010 0.363515 0.162788 O\n0.006204 0.734209 0.392599 O\n0.794194 0.610444 0.576299 O\n0.993796 0.265791 0.607401 O\n0.270824 0.055649 0.730114 F\n0.766742 0.917746 0.983135 F\n0.229176 0.055649 0.230114 F\n0.233258 0.082254 0.016865 F\n0.017070 0.175380 0.095922 F\n0.733258 0.917746 0.483135 F\n0.982930 0.824620 0.904078 F\n0.266742 0.082254 0.516865 F\n0.517070 0.824620 0.404078 F\n0.482930 0.175380 0.595922 F\n0.770824 0.944351 0.769886 F\n0.729176 0.944351 0.269886 F\n","nsites":48,"nelements":6,"elements":["Na","H","C","S","O","F"],"chemical_system":"C-F-H-Na-O-S","density":1.6372228894978231,"density_atomic":0.06224677835779934,"volume":771.1242455648428,"volume_molar":9.674622396333938,"formula_full":"Na4 H8 C4 S4 O16 F12","formula_reduced":"NaH2CSO4F3","formula_anonymous":"ABCD2E3F4","energy":-247.27038333,"energy_per_atom":-5.151466319374999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-234.28638333,"band_gap":3.1436,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:59.125000Z","spacegroup":14},{"id":"mp-18857","created_at":"2022-09-04T14:42:47.065088Z","structure_string":"Sr2 Fe1 Mo1 O6\n1.0\n-2.844536 2.844536 3.958300\n2.844536 -2.844536 3.958300\n2.844536 2.844536 -3.958300\nSr Fe Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Mo\n0.256473 0.256473 0.000000 O\n0.743527 0.743527 0.000000 O\n0.777060 0.275369 0.052429 O\n0.222940 0.724631 0.947571 O\n0.275369 0.222940 0.498309 O\n0.724631 0.777060 0.501691 O\n","nsites":10,"nelements":4,"elements":["Sr","Fe","Mo","O"],"chemical_system":"Fe-Mo-O-Sr","density":5.483020492104341,"density_atomic":0.078056384865701,"volume":128.11251785751264,"volume_molar":7.715116156559548,"formula_full":"Sr2 Fe1 Mo1 O6","formula_reduced":"Sr2FeMoO6","formula_anonymous":"ABC2D6","energy":-77.70317613,"energy_per_atom":-7.7703176130000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-68.12317613,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0001816,"is_theoretical":false,"updated_at":"2021-11-28T01:35:51.745000Z","spacegroup":87}]}