{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=energy_above_hull&page=10262","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=energy_above_hull&page=10260","results":[{"id":"mp-1347146","created_at":"2022-09-04T14:43:23.522500Z","structure_string":"Ca4 Ni4 O10\n1.0\n3.785547 -0.000001 -0.000001\n-0.000001 5.350356 -0.000164\n-0.000002 -0.000300 10.314484\nCa Ni O\n4 4 10\ndirect\n0.500001 0.195462 0.870500 Ca\n0.500001 0.804600 0.129428 Ca\n0.500001 0.695348 0.629595 Ca\n0.500001 0.304587 0.370486 Ca\n0.999999 0.228527 0.625868 Ni\n0.000002 0.771491 0.374132 Ni\n0.000000 0.271374 0.125917 Ni\n0.000000 0.728606 0.874097 Ni\n0.000001 0.499973 0.499981 O\n0.000000 0.080029 0.288161 O\n0.000000 0.580032 0.211812 O\n0.000000 0.419951 0.788138 O\n0.500000 0.290209 0.100895 O\n0.500000 0.709637 0.899134 O\n0.000001 0.919952 0.711811 O\n0.500000 0.209818 0.600855 O\n0.000001 0.000089 0.999987 O\n0.500001 0.790314 0.399203 O\n","nsites":18,"nelements":3,"elements":["Ca","Ni","O"],"chemical_system":"Ca-Ni-O","density":4.412101913466801,"density_atomic":0.08616158439831004,"volume":208.90980737760262,"volume_molar":6.989357034291165,"formula_full":"Ca4 Ni4 O10","formula_reduced":"Ca2Ni2O5","formula_anonymous":"A2B2C5","energy":-115.75766578,"energy_per_atom":-6.430981432222222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-98.72366578,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0005513,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.561000Z","spacegroup":55},{"id":"mp-1225053","created_at":"2022-09-04T14:43:50.000271Z","structure_string":"Dy1 Zn1 Cu1 As2\n1.0\n2.062469 -3.572301 0.000000\n2.062469 3.572301 0.000000\n0.000000 0.000000 6.730932\nDy Zn Cu As\n1 1 1 2\ndirect\n0.000000 0.000000 0.016469 Dy\n0.333333 0.666667 0.623411 Zn\n0.666667 0.333333 0.360491 Cu\n0.666667 0.333333 0.749028 As\n0.333333 0.666667 0.250602 As\n","nsites":5,"nelements":4,"elements":["Dy","Zn","Cu","As"],"chemical_system":"As-Cu-Dy-Zn","density":7.3882329459920895,"density_atomic":0.05041146642316881,"volume":99.1837840627074,"volume_molar":11.945974174701373,"formula_full":"Dy1 Zn1 Cu1 As2","formula_reduced":"DyZnCuAs2","formula_anonymous":"ABCD2","energy":-22.61234581,"energy_per_atom":-4.522469162,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.61234581,"band_gap":0.0363999999999995,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.37e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:20.006000Z","spacegroup":156},{"id":"mp-1204412","created_at":"2022-09-04T14:43:23.903654Z","structure_string":"Mo4 Pb2 Se4 O22\n1.0\n8.099061 0.000000 0.000000\n-3.294318 -7.682226 0.000000\n-3.787033 0.417266 -8.158795\nMo Pb Se O\n4 2 4 22\ndirect\n0.728420 0.623727 0.194916 Mo\n0.271580 0.376273 0.805084 Mo\n0.721214 0.032453 0.954880 Mo\n0.278786 0.967547 0.045120 Mo\n0.572031 0.774636 0.526946 Pb\n0.427969 0.225364 0.473054 Pb\n0.748712 0.446205 0.855870 Se\n0.251288 0.553795 0.144130 Se\n0.760796 0.225943 0.312707 Se\n0.239204 0.774057 0.687293 Se\n0.946277 0.610229 0.214897 O\n0.053723 0.389771 0.785103 O\n0.778142 0.712162 0.382327 O\n0.221858 0.287838 0.617673 O\n0.730574 0.829167 0.076457 O\n0.269426 0.170833 0.923543 O\n0.640499 0.370618 0.280161 O\n0.359501 0.629382 0.719839 O\n0.593931 0.478730 0.932025 O\n0.406069 0.521270 0.067975 O\n0.943770 0.192217 0.078015 O\n0.056230 0.807783 0.921985 O\n0.757956 0.974602 0.795204 O\n0.242044 0.025398 0.204796 O\n0.621178 0.219383 0.811365 O\n0.378822 0.780617 0.188635 O\n0.600994 0.092652 0.128839 O\n0.399006 0.907348 0.871161 O\n0.664525 0.506797 0.659988 O\n0.335475 0.493203 0.340012 O\n0.680352 0.107727 0.452133 O\n0.319648 0.892273 0.547867 O\n","nsites":32,"nelements":4,"elements":["Mo","Pb","Se","O"],"chemical_system":"Mo-O-Pb-Se","density":4.795472302455827,"density_atomic":0.06303796836599128,"volume":507.6305729621811,"volume_molar":9.553196138930327,"formula_full":"Mo4 Pb2 Se4 O22","formula_reduced":"Mo2PbSe2O11","formula_anonymous":"AB2C2D11","energy":-226.62381932,"energy_per_atom":-7.08199435375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-198.70181932,"band_gap":2.476,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0031602,"is_theoretical":false,"updated_at":"2021-11-28T01:36:22.189000Z","spacegroup":2},{"id":"mp-1186981","created_at":"2022-09-04T14:43:24.414881Z","structure_string":"Sc6 Os2\n1.0\n3.137872 -5.434953 0.000000\n3.137872 5.434953 0.000000\n0.000000 0.000000 4.646859\nSc Os\n6 2\ndirect\n0.824127 0.175873 0.750000 Sc\n0.351746 0.175873 0.750000 Sc\n0.824127 0.648254 0.750000 Sc\n0.175873 0.824127 0.250000 Sc\n0.648254 0.824127 0.250000 Sc\n0.175873 0.351746 0.250000 Sc\n0.666667 0.333333 0.250000 Os\n0.333333 0.666667 0.750000 Os\n","nsites":8,"nelements":2,"elements":["Sc","Os"],"chemical_system":"Os-Sc","density":6.811966931276546,"density_atomic":0.050474204135077895,"volume":158.49680321041984,"volume_molar":11.931125736789602,"formula_full":"Sc6 Os2","formula_reduced":"Sc3Os","formula_anonymous":"AB3","energy":-61.83529253,"energy_per_atom":-7.72941156625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.83529253,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0109573,"is_theoretical":true,"updated_at":"2021-11-28T01:36:20.912000Z","spacegroup":194},{"id":"mp-1211825","created_at":"2022-09-04T14:43:24.421560Z","structure_string":"Lu4 I4 O36\n1.0\n10.787080 0.000000 0.000000\n0.000000 7.258414 0.000000\n0.000000 5.811076 8.733257\nLu I O\n4 4 36\ndirect\n0.591083 0.825310 0.180412 Lu\n0.408917 0.174690 0.819588 Lu\n0.091083 0.174690 0.319588 Lu\n0.908917 0.825310 0.680412 Lu\n0.815137 0.026391 0.266142 I\n0.184863 0.973609 0.733858 I\n0.315137 0.973609 0.233858 I\n0.684863 0.026391 0.766142 I\n0.927689 0.924778 0.438574 O\n0.072311 0.075222 0.561426 O\n0.427689 0.075222 0.061426 O\n0.572311 0.924778 0.938574 O\n0.228861 0.911680 0.406671 O\n0.771139 0.088320 0.593329 O\n0.728861 0.088320 0.093329 O\n0.271139 0.911680 0.906671 O\n0.726549 0.526598 0.195699 O\n0.273451 0.473402 0.804301 O\n0.226549 0.473402 0.304301 O\n0.773451 0.526598 0.695699 O\n0.728782 0.758631 0.371920 O\n0.271218 0.241369 0.628080 O\n0.228782 0.241369 0.128080 O\n0.771218 0.758631 0.871920 O\n0.530013 0.462614 0.290119 O\n0.469987 0.537386 0.709881 O\n0.030013 0.537386 0.209881 O\n0.969987 0.462614 0.790119 O\n0.454212 0.384513 0.233226 O\n0.545788 0.615487 0.766774 O\n0.954212 0.615487 0.266774 O\n0.045788 0.384513 0.733226 O\n0.212967 0.806902 0.190880 O\n0.787033 0.193098 0.809120 O\n0.712967 0.193098 0.309120 O\n0.287033 0.806902 0.690880 O\n0.445889 0.787425 0.344202 O\n0.554111 0.212575 0.655798 O\n0.945889 0.212575 0.155798 O\n0.054111 0.787425 0.844202 O\n0.944587 0.832742 0.178785 O\n0.055413 0.167258 0.821215 O\n0.444587 0.167258 0.321215 O\n0.555413 0.832742 0.678785 O\n","nsites":44,"nelements":3,"elements":["Lu","I","O"],"chemical_system":"I-Lu-O","density":4.331034439923334,"density_atomic":0.064347369933091,"volume":683.7886310777211,"volume_molar":9.358798605540334,"formula_full":"Lu4 I4 O36","formula_reduced":"LuIO9","formula_anonymous":"ABC9","energy":-222.79796905000003,"energy_per_atom":-5.063590205681819,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-222.79796905000003,"band_gap":0.6520999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9994735,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.046000Z","spacegroup":14},{"id":"mp-1037618","created_at":"2022-09-04T14:43:24.491738Z","structure_string":"Rb1 Mg30 Fe1 O32\n1.0\n8.616080 0.000000 0.000000\n0.000000 8.616080 0.000000\n0.000000 0.000000 8.620247\nRb Mg Fe O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249982 0.249982 0.000000 Mg\n0.249982 0.750018 0.000000 Mg\n0.750018 0.249982 0.000000 Mg\n0.750018 0.750018 0.000000 Mg\n0.250623 0.250623 0.500000 Mg\n0.250623 0.749377 0.500000 Mg\n0.749377 0.250623 0.500000 Mg\n0.749377 0.749377 0.500000 Mg\n0.000000 0.252150 0.251736 Mg\n0.000000 0.747850 0.251736 Mg\n0.500000 0.248002 0.253094 Mg\n0.500000 0.751998 0.253094 Mg\n0.000000 0.252150 0.748264 Mg\n0.000000 0.747850 0.748264 Mg\n0.500000 0.248002 0.746906 Mg\n0.500000 0.751998 0.746906 Mg\n0.252150 0.000000 0.251736 Mg\n0.248002 0.500000 0.253094 Mg\n0.747850 0.000000 0.251736 Mg\n0.751998 0.500000 0.253094 Mg\n0.252150 0.000000 0.748264 Mg\n0.248002 0.500000 0.746906 Mg\n0.747850 0.000000 0.748264 Mg\n0.751998 0.500000 0.746906 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.244502 O\n0.000000 0.500000 0.254655 O\n0.500000 0.000000 0.254655 O\n0.500000 0.500000 0.278746 O\n0.000000 0.000000 0.755498 O\n0.000000 0.500000 0.745345 O\n0.500000 0.000000 0.745345 O\n0.500000 0.500000 0.721254 O\n0.249161 0.249161 0.248751 O\n0.249161 0.750839 0.248751 O\n0.750839 0.249161 0.248751 O\n0.750839 0.750839 0.248751 O\n0.249161 0.249161 0.751249 O\n0.249161 0.750839 0.751249 O\n0.750839 0.249161 0.751249 O\n0.750839 0.750839 0.751249 O\n0.000000 0.238859 0.000000 O\n0.000000 0.761141 0.000000 O\n0.500000 0.220622 0.000000 O\n0.500000 0.779378 0.000000 O\n0.000000 0.246165 0.500000 O\n0.000000 0.753835 0.500000 O\n0.500000 0.243733 0.500000 O\n0.500000 0.756267 0.500000 O\n0.238859 0.000000 0.000000 O\n0.220622 0.500000 0.000000 O\n0.761141 0.000000 0.000000 O\n0.779378 0.500000 0.000000 O\n0.246165 0.000000 0.500000 O\n0.243733 0.500000 0.500000 O\n0.753835 0.000000 0.500000 O\n0.756267 0.500000 0.500000 O\n","nsites":64,"nelements":4,"elements":["Rb","Mg","Fe","O"],"chemical_system":"Fe-Mg-O-Rb","density":3.587214647625413,"density_atomic":0.1000093992489217,"volume":639.939850460506,"volume_molar":6.021574777197685,"formula_full":"Rb1 Mg30 Fe1 O32","formula_reduced":"RbMg30FeO32","formula_anonymous":"ABC30D32","energy":-400.6466834,"energy_per_atom":-6.260104428125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-376.4066834,"band_gap":2.5309,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.002915,"is_theoretical":true,"updated_at":"2021-11-28T01:36:21.248000Z","spacegroup":123},{"id":"mp-1184813","created_at":"2022-09-04T14:43:24.728751Z","structure_string":"Ho1 Si1 O3\n1.0\n3.709600 0.000000 0.000000\n0.000000 3.709600 0.000000\n0.000000 0.000000 3.709600\nHo Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Ho","Si","O"],"chemical_system":"Ho-O-Si","density":7.839893360987574,"density_atomic":0.09794646257419476,"volume":51.048295860736005,"volume_molar":6.148400464629553,"formula_full":"Ho1 Si1 O3","formula_reduced":"HoSiO3","formula_anonymous":"ABC3","energy":-38.78515803,"energy_per_atom":-7.757031606,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.72415803,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0051438,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.117000Z","spacegroup":221},{"id":"mp-1173861","created_at":"2022-09-04T14:43:24.739078Z","structure_string":"Na3 Mg4 In1 Si8 O22 F2\n1.0\n5.351448 0.000000 0.000000\n2.320283 9.666311 0.000000\n1.160752 4.832218 9.180149\nNa Mg In Si O F\n3 4 1 8 22 2\ndirect\n0.500048 0.273901 0.452987 Na\n0.499943 0.722778 0.555332 Na\n0.073949 0.470841 0.998933 Na\n0.999976 0.002449 0.994203 Mg\n0.500472 0.089698 0.819448 Mg\n0.500391 0.913551 0.171774 Mg\n0.999655 0.183245 0.633304 Mg\n0.999730 0.817874 0.363891 In\n0.796132 0.881152 0.666541 Si\n0.796765 0.539374 0.338095 Si\n0.203691 0.121379 0.338918 Si\n0.204305 0.452094 0.665572 Si\n0.291687 0.802389 0.832034 Si\n0.292636 0.632940 0.166341 Si\n0.707971 0.200888 0.166289 Si\n0.708894 0.365632 0.832115 Si\n0.291478 0.655104 0.999349 O\n0.709318 0.345562 0.999368 O\n0.787042 0.888879 0.509217 O\n0.797293 0.392585 0.494043 O\n0.203864 0.113776 0.493953 O\n0.214301 0.602031 0.509450 O\n0.080758 0.776832 0.746633 O\n0.079435 0.525522 0.252818 O\n0.922411 0.221804 0.252048 O\n0.921047 0.475848 0.747427 O\n0.730510 0.046317 0.670400 O\n0.720566 0.714616 0.328861 O\n0.280037 0.956303 0.328782 O\n0.270415 0.282849 0.670519 O\n0.217988 0.968770 0.833881 O\n0.217149 0.802372 0.166497 O\n0.782460 0.031357 0.166840 O\n0.781849 0.197837 0.833499 O\n0.579421 0.772650 0.765767 O\n0.579584 0.539574 0.233299 O\n0.417528 0.229045 0.230587 O\n0.417716 0.460644 0.768577 O\n0.710813 0.899715 0.001149 F\n0.287773 0.100821 0.001259 F\n","nsites":40,"nelements":6,"elements":["Na","Mg","In","Si","O","F"],"chemical_system":"F-In-Mg-Na-O-Si","density":3.131970801070519,"density_atomic":0.08423220848059035,"volume":474.8777305205907,"volume_molar":7.149451342460863,"formula_full":"Na3 Mg4 In1 Si8 O22 F2","formula_reduced":"Na3Mg4InSi8(O11F)2","formula_anonymous":"AB2C3D4E8F22","energy":-293.88750400000004,"energy_per_atom":-7.347187600000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-277.849504,"band_gap":4.0872,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002373,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.639000Z","spacegroup":1},{"id":"mp-625112","created_at":"2022-09-04T14:43:24.857925Z","structure_string":"H16 Pt2 O12\n1.0\n5.561041 0.000000 0.000000\n0.851187 5.614628 0.000000\n0.621888 0.006825 7.318307\nH Pt O\n16 2 12\ndirect\n0.611063 0.886800 0.845028 H\n0.474292 0.166515 0.841029 H\n0.135745 0.380651 0.643214 H\n0.891985 0.258825 0.743644 H\n0.246543 0.910869 0.250770 H\n0.530104 0.828979 0.150669 H\n0.150040 0.477531 0.333849 H\n0.867823 0.622101 0.350661 H\n0.537868 0.560357 0.001507 H\n0.436658 0.455189 0.512634 H\n0.378209 0.230756 0.085617 H\n0.754103 0.605750 0.592273 H\n0.028934 0.945545 0.983523 H\n0.164266 0.848042 0.712960 H\n0.853679 0.175483 0.211863 H\n0.946716 0.026956 0.484872 H\n0.498530 0.997703 0.505345 Pt\n0.999975 0.500674 0.004929 Pt\n0.593923 0.035202 0.764286 O\n0.961609 0.409865 0.741426 O\n0.408929 0.964588 0.242141 O\n0.037652 0.595902 0.265189 O\n0.649059 0.682616 0.016421 O\n0.314892 0.340543 0.512413 O\n0.353370 0.341436 0.981354 O\n0.664710 0.655186 0.483904 O\n0.134169 0.801898 0.923908 O\n0.180597 0.875976 0.575440 O\n0.877265 0.191238 0.074020 O\n0.810101 0.129591 0.426108 O\n","nsites":30,"nelements":3,"elements":["H","Pt","O"],"chemical_system":"H-O-Pt","density":4.3478200936599904,"density_atomic":0.13129057384264334,"volume":228.50079119888775,"volume_molar":4.586879761236903,"formula_full":"H16 Pt2 O12","formula_reduced":"H8PtO6","formula_anonymous":"AB6C8","energy":-160.03605582,"energy_per_atom":-5.334535194,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-151.79205582,"band_gap":1.5662000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0010124,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.889000Z","spacegroup":1},{"id":"mp-1199652","created_at":"2022-09-04T14:43:23.930784Z","structure_string":"Mg8 B8 O24\n1.0\n-0.027640 0.000000 -3.220323\n0.000000 -10.434268 0.000000\n-12.425228 0.000000 1.215541\nMg B O\n8 8 24\ndirect\n0.758274 0.630715 0.993557 Mg\n0.241726 0.130715 0.506443 Mg\n0.241726 0.369285 0.006443 Mg\n0.758274 0.869285 0.493557 Mg\n0.289144 0.917533 0.095135 Mg\n0.710856 0.417533 0.404865 Mg\n0.710856 0.082467 0.904865 Mg\n0.289144 0.582467 0.595135 Mg\n0.242745 0.669675 0.357491 B\n0.757255 0.169675 0.142509 B\n0.757255 0.330325 0.642509 B\n0.242745 0.830325 0.857491 B\n0.378751 0.546393 0.190166 B\n0.621249 0.046393 0.309834 B\n0.621249 0.453607 0.809834 B\n0.378751 0.953607 0.690166 B\n0.214218 0.564822 0.423762 O\n0.785782 0.064822 0.076238 O\n0.785782 0.435178 0.576238 O\n0.214218 0.935178 0.923762 O\n0.233288 0.791400 0.400696 O\n0.766712 0.291400 0.099304 O\n0.766712 0.208600 0.599304 O\n0.233288 0.708600 0.900696 O\n0.285833 0.656347 0.249055 O\n0.714167 0.156347 0.250945 O\n0.714167 0.343653 0.750945 O\n0.285833 0.843653 0.749055 O\n0.396470 0.952031 0.255799 O\n0.603530 0.452031 0.244201 O\n0.603530 0.047969 0.744201 O\n0.396470 0.547969 0.755799 O\n0.278280 0.546315 0.081744 O\n0.721720 0.046315 0.418256 O\n0.721720 0.453685 0.918256 O\n0.278280 0.953685 0.581744 O\n0.786877 0.799224 0.076623 O\n0.213123 0.299224 0.423377 O\n0.213123 0.200776 0.923377 O\n0.786877 0.700776 0.576623 O\n","nsites":40,"nelements":3,"elements":["Mg","B","O"],"chemical_system":"B-Mg-O","density":2.6423115231454246,"density_atomic":0.09572595254271064,"volume":417.8595139301743,"volume_molar":6.291022026981726,"formula_full":"Mg8 B8 O24","formula_reduced":"MgBO3","formula_anonymous":"ABC3","energy":-286.47524711,"energy_per_atom":-7.16188117775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-269.98724711,"band_gap":0.1887999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0040719,"is_theoretical":false,"updated_at":"2021-11-28T01:36:19.335000Z","spacegroup":14},{"id":"mp-773053","created_at":"2022-09-04T14:43:23.931469Z","structure_string":"Mg1 Cr3 Se3 S3 O24\n1.0\n8.463736 0.000000 0.000000\n-4.201685 7.350945 0.000000\n-4.126285 -2.406675 7.584583\nMg Cr Se S O\n1 3 3 3 24\ndirect\n0.710165 0.868440 0.563135 Mg\n0.303774 0.146407 0.450637 Cr\n0.703294 0.346590 0.068124 Cr\n0.292648 0.647845 0.930163 Cr\n0.790141 0.744590 0.255125 Se\n0.788836 0.536437 0.750231 Se\n0.205985 0.461924 0.252733 Se\n0.492549 0.963423 0.748494 S\n0.499366 0.037848 0.248999 S\n0.223465 0.259156 0.749819 S\n0.987926 0.973415 0.299834 O\n0.730830 0.710421 0.407790 O\n0.709638 0.681423 0.711662 O\n0.319054 0.980705 0.605291 O\n0.371999 0.886068 0.080515 O\n0.868065 0.602280 0.240110 O\n0.649637 0.991979 0.706509 O\n0.020106 0.626762 0.760239 O\n0.829774 0.509456 0.945966 O\n0.415975 0.306474 0.919049 O\n0.379627 0.770149 0.764080 O\n0.618969 0.319881 0.593733 O\n0.368317 0.669791 0.404338 O\n0.592370 0.227492 0.220620 O\n0.587406 0.701483 0.057623 O\n0.177791 0.473275 0.056160 O\n0.963936 0.346287 0.227835 O\n0.340845 0.012868 0.297506 O\n0.168914 0.397711 0.763243 O\n0.601041 0.105003 0.917086 O\n0.669379 0.026372 0.388680 O\n0.294592 0.316109 0.302229 O\n0.280161 0.286748 0.609317 O\n0.043429 0.065191 0.703133 O\n","nsites":34,"nelements":5,"elements":["Mg","Cr","Se","S","O"],"chemical_system":"Cr-Mg-O-S-Se","density":3.157736317622077,"density_atomic":0.07205131756876514,"volume":471.8858883815789,"volume_molar":8.35812718379858,"formula_full":"Mg1 Cr3 Se3 S3 O24","formula_reduced":"MgCr3Se3(SO8)3","formula_anonymous":"AB3C3D3E24","energy":-231.46740659,"energy_per_atom":-6.807864899705883,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-208.98240659,"band_gap":0.1548999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9994864,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.413000Z","spacegroup":1},{"id":"mp-6453","created_at":"2022-09-04T14:43:23.934287Z","structure_string":"K12 Nd4 Si24 O60\n1.0\n7.389902 0.000000 0.000000\n0.000000 14.811453 0.000000\n0.000000 0.000000 16.038082\nK Nd Si O\n12 4 24 60\ndirect\n0.500000 0.535961 0.382852 K\n0.500000 0.593753 0.938073 K\n0.500000 0.406247 0.061927 K\n0.500000 0.093753 0.561927 K\n0.000000 0.621842 0.710524 K\n0.000000 0.378158 0.289476 K\n0.000000 0.121842 0.789476 K\n0.000000 0.878158 0.210524 K\n0.500000 0.906247 0.438073 K\n0.500000 0.035961 0.117148 K\n0.500000 0.464039 0.617148 K\n0.500000 0.964039 0.882852 K\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.714024 0.199198 0.961225 Si\n0.714024 0.800802 0.038775 Si\n0.285976 0.699198 0.538775 Si\n0.285976 0.300802 0.461225 Si\n0.285976 0.800802 0.038775 Si\n0.285976 0.199198 0.961225 Si\n0.714024 0.300802 0.461225 Si\n0.714024 0.699198 0.538775 Si\n0.000000 0.779755 0.409168 Si\n0.000000 0.220245 0.590832 Si\n0.000000 0.279755 0.090832 Si\n0.000000 0.720245 0.909168 Si\n0.710703 0.365333 0.853707 Si\n0.710703 0.634667 0.146293 Si\n0.289297 0.865333 0.646293 Si\n0.000000 0.876728 0.788776 Si\n0.289297 0.134667 0.353707 Si\n0.000000 0.123272 0.211224 Si\n0.289297 0.365333 0.853707 Si\n0.710703 0.134667 0.353707 Si\n0.289297 0.634667 0.146293 Si\n0.000000 0.623272 0.288776 Si\n0.000000 0.376728 0.711224 Si\n0.710703 0.865333 0.646293 Si\n0.759805 0.257795 0.875619 O\n0.500000 0.783266 0.013540 O\n0.500000 0.216734 0.986460 O\n0.500000 0.283266 0.486460 O\n0.500000 0.716734 0.513540 O\n0.760375 0.094492 0.947307 O\n0.760375 0.905508 0.052693 O\n0.239625 0.594492 0.552693 O\n0.239625 0.405508 0.447307 O\n0.239625 0.905508 0.052693 O\n0.239625 0.094492 0.947307 O\n0.760375 0.405508 0.447307 O\n0.760375 0.594492 0.552693 O\n0.759805 0.742205 0.124381 O\n0.240195 0.757795 0.624381 O\n0.240195 0.242205 0.375619 O\n0.240195 0.742205 0.124381 O\n0.500000 0.630173 0.178602 O\n0.759805 0.242205 0.375619 O\n0.759805 0.757795 0.624381 O\n0.748344 0.430713 0.931209 O\n0.748344 0.569287 0.068791 O\n0.251656 0.930713 0.568791 O\n0.251656 0.069287 0.431209 O\n0.251656 0.569287 0.068791 O\n0.240195 0.257795 0.875619 O\n0.748344 0.069287 0.431209 O\n0.748344 0.930713 0.568791 O\n0.818641 0.756360 0.958461 O\n0.818641 0.243640 0.041539 O\n0.181359 0.256360 0.541539 O\n0.181359 0.743640 0.458461 O\n0.181359 0.243640 0.041539 O\n0.181359 0.756360 0.958461 O\n0.818641 0.743640 0.458461 O\n0.818641 0.256360 0.541539 O\n0.000000 0.613610 0.895382 O\n0.000000 0.386390 0.104618 O\n0.000000 0.113610 0.604618 O\n0.000000 0.886390 0.395382 O\n0.000000 0.769187 0.816254 O\n0.000000 0.230813 0.183746 O\n0.000000 0.269187 0.683746 O\n0.000000 0.730813 0.316254 O\n0.000000 0.945271 0.865297 O\n0.000000 0.054729 0.134703 O\n0.000000 0.445271 0.634703 O\n0.000000 0.554729 0.365297 O\n0.819825 0.893832 0.731310 O\n0.819825 0.106168 0.268690 O\n0.180175 0.393832 0.768690 O\n0.180175 0.606168 0.231310 O\n0.180175 0.106168 0.268690 O\n0.180175 0.893832 0.731310 O\n0.819825 0.606168 0.231310 O\n0.819825 0.393832 0.768690 O\n0.500000 0.869827 0.678602 O\n0.500000 0.130173 0.321398 O\n0.500000 0.369827 0.821398 O\n0.251656 0.430713 0.931209 O\n","nsites":100,"nelements":4,"elements":["K","Nd","Si","O"],"chemical_system":"K-Nd-O-Si","density":2.5352548871699274,"density_atomic":0.05696540986636563,"volume":1755.451250760569,"volume_molar":10.571574529398202,"formula_full":"K12 Nd4 Si24 O60","formula_reduced":"K3Nd(Si2O5)3","formula_anonymous":"AB3C6D15","energy":-776.52630133,"energy_per_atom":-7.7652630133,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-735.30630133,"band_gap":4.1358,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1307641,"is_theoretical":false,"updated_at":"2021-11-28T01:36:18.993000Z","spacegroup":55}]}