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Material: Nb5SnSe8 | monoclinic | C2/m (12) | a=3.43 A b=9.56 A c=9.87 A | 14 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -6.7939 eV/atom
Force Nb: (0.000, -0.000, 0.000) eV/A
Force Nb: (-0.226, 0.000, -0.053) eV/A
Force Nb: (0.226, -0.000, 0.053) eV/A
Force Nb: (0.797, -0.000, 0.915) eV/A
Force Nb: (... | 515 |
Material: Nb3Al(PO4)6 | trigonal | R3 (146) | a=8.71 A b=8.71 A c=8.96 A | 34 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -8.3616 eV/atom
Force Nb: (0.000, 0.000, -0.029) eV/A
Force Nb: (0.000, -0.000, 0.043) eV/A
Force Nb: (0.000, -0.000, 0.031) eV/A
Force Al: (0.000, -0.000, 0.035) eV/A
Force P: (-0... | 509 |
Material: Y4Ga21Ni10 | monoclinic | C2/m (12) | a=4.19 A b=10.86 A c=13.01 A | 35 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -4.6988 eV/atom
Force Y: (-0.102, -0.000, 0.029) eV/A
Force Y: (0.102, 0.000, -0.029) eV/A
Force Y: (0.065, 0.000, -0.025) eV/A
Force Y: (-0.065, -0.000, 0.025) eV/A
Force Ga: ... | 514 |
Material: Li2MnF4 | orthorhombic | Pbam (55) | a=3.14 A b=10.10 A c=5.05 A | 14 atoms/cell
Simulation: DFT relaxation step 10
Energy per atom: -5.9842 eV/atom
Force Li: (-0.006, -0.014, -0.029) eV/A
Force Li: (0.006, -0.014, 0.029) eV/A
Force Li: (-0.006, 0.014, -0.029) eV/A
Force Li: (0.006, 0.014, 0.029) eV/A
Force M... | 513 |
Material: La2WO6 | trigonal | R-3 (148) | a=5.72 A b=5.72 A c=5.72 A | 9 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -8.9932 eV/atom
Force La: (0.162, 0.115, 0.277) eV/A
Force La: (-0.162, -0.115, -0.277) eV/A
Force W: (-0.000, -0.000, -0.000) eV/A
Force O: (0.558, -0.236, 0.142) eV/A
Force O: (-0.272... | 505 |
Material: CaP4O11 | orthorhombic | Aea2 (41) | a=8.74 A b=8.74 A c=12.68 A | 64 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -7.6205 eV/atom
Force Ca: (0.046, -0.093, 0.076) eV/A
Force Ca: (0.095, -0.042, 0.076) eV/A
Force Ca: (0.046, -0.093, -0.076) eV/A
Force Ca: (0.095, -0.042, -0.076) eV/A
Force P:... | 511 |
Material: Mg2Sn | monoclinic | C2/c (15) | a=8.86 A b=5.12 A c=5.66 A | 12 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -2.2123 eV/atom
Force Mg: (0.016, -0.022, 0.093) eV/A
Force Mg: (-0.016, -0.022, -0.093) eV/A
Force Mg: (0.016, 0.022, 0.093) eV/A
Force Mg: (-0.016, 0.022, -0.093) eV/A
Force Mg: (0.... | 512 |
Material: Mg6TiBi | orthorhombic | Amm2 (38) | a=6.37 A b=6.12 A c=5.33 A | 8 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -2.6249 eV/atom
Force Mg: (-0.015, -0.030, 0.000) eV/A
Force Mg: (-0.033, 0.002, 0.000) eV/A
Force Mg: (0.008, 0.058, 0.000) eV/A
Force Mg: (0.054, -0.022, 0.000) eV/A
Force Mg: (0... | 513 |
Material: Li3AlF6 | orthorhombic | Pna2_1 (33) | a=4.94 A b=8.33 A c=9.63 A | 40 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -5.5690 eV/atom
Force Li: (-0.007, -0.045, -0.014) eV/A
Force Li: (0.020, -0.033, 0.001) eV/A
Force Li: (-0.007, 0.045, -0.014) eV/A
Force Li: (0.020, 0.033, -0.001) eV/A
Force ... | 520 |
Material: NaLiSO4 | trigonal | P31c (159) | a=7.77 A b=7.77 A c=9.96 A | 42 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -6.1409 eV/atom
Force Na: (-0.000, 0.000, -0.000) eV/A
Force Na: (-0.000, -0.000, -0.000) eV/A
Force Na: (0.001, -0.000, -0.000) eV/A
Force Na: (-0.000, -0.000, -0.000) eV/A
Force Na... | 517 |
Material: KMg14Cd | orthorhombic | Amm2 (38) | a=6.37 A b=6.37 A c=10.50 A | 16 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -1.4275 eV/atom
Force K: (-0.003, -0.002, 0.000) eV/A
Force Mg: (-0.010, -0.006, 0.000) eV/A
Force Mg: (0.041, 0.024, 0.000) eV/A
Force Mg: (0.045, -0.086, 0.000) eV/A
Force Mg: ... | 513 |
Material: K4CO4 | tetragonal | P4_2/n (86) | a=5.53 A b=7.16 A c=7.16 A | 18 atoms/cell
Simulation: DFT relaxation step 39
Energy per atom: -5.3766 eV/atom
Force K: (0.027, -0.074, 0.006) eV/A
Force K: (-0.027, -0.006, -0.074) eV/A
Force K: (-0.027, 0.006, 0.074) eV/A
Force K: (-0.027, -0.074, 0.006) eV/A
Force K: (-0.... | 507 |
Material: InAg3(PO4)2 | monoclinic | C2/m (12) | a=5.24 A b=5.24 A c=7.44 A | 14 atoms/cell
Simulation: DFT relaxation step 1
Energy per atom: -6.2595 eV/atom
Force In: (0.000, 0.000, 0.000) eV/A
Force Ag: (0.049, 0.031, -0.041) eV/A
Force Ag: (-0.049, -0.031, 0.041) eV/A
Force Ag: (0.000, 0.000, 0.000) eV/A
Force P: (... | 508 |
Material: Zn(FeO2)2 | orthorhombic | Imma (74) | a=6.17 A b=6.17 A c=6.12 A | 14 atoms/cell
Simulation: DFT relaxation step 8
Energy per atom: -7.0910 eV/atom
Force Zn: (0.000, 0.000, 0.000) eV/A
Force Zn: (0.000, 0.000, 0.000) eV/A
Force Fe: (-0.211, -0.149, 0.000) eV/A
Force Fe: (0.211, 0.149, 0.000) eV/A
Force Fe: (... | 506 |
Material: Na2CoCSO7 | monoclinic | P2_1/m (11) | a=5.28 A b=11.31 A c=11.29 A | 48 atoms/cell
Simulation: DFT relaxation step 33
Energy per atom: -6.7630 eV/atom
Force Na: (-0.011, -0.004, 0.004) eV/A
Force Na: (-0.003, 0.007, 0.004) eV/A
Force Na: (0.000, -0.004, -0.000) eV/A
Force Na: (-0.011, 0.011, 0.003) eV/A
Forc... | 517 |
Material: Eu(Ni3S4)2 | trigonal | R-3 (148) | a=6.38 A b=6.38 A c=6.40 A | 15 atoms/cell
Simulation: DFT relaxation step 16
Energy per atom: -5.9812 eV/atom
Force Eu: (0.010, 0.002, 0.009) eV/A
Force Ni: (-0.072, 0.190, -0.198) eV/A
Force Ni: (-0.249, -0.111, 0.203) eV/A
Force Ni: (0.062, -0.192, 0.188) eV/A
Force Ni: ... | 512 |
Material: Li2Fe2(PO4)3 | triclinic | P1 (1) | a=8.71 A b=12.20 A c=8.81 A | 76 atoms/cell
Simulation: DFT relaxation step 5
Energy per atom: -7.4607 eV/atom
Force Li: (-0.003, 0.005, -0.011) eV/A
Force Li: (0.017, 0.017, -0.005) eV/A
Force Li: (-0.012, 0.002, 0.008) eV/A
Force Li: (-0.013, -0.014, 0.003) eV/A
Force Li:... | 518 |
Material: NaBe2N3F8 | trigonal | P-3m1 (164) | a=5.43 A b=5.43 A c=7.11 A | 14 atoms/cell
Simulation: DFT relaxation step 10
Energy per atom: -4.7424 eV/atom
Force Na: (-0.000, -0.000, 0.000) eV/A
Force Be: (-0.000, -0.000, -0.334) eV/A
Force Be: (-0.000, -0.000, 0.334) eV/A
Force N: (-0.000, -0.000, 0.298) eV/A
Force ... | 519 |
Material: BaMg6Si | orthorhombic | Amm2 (38) | a=7.74 A b=6.07 A c=4.94 A | 8 atoms/cell
Simulation: DFT relaxation step 27
Energy per atom: -2.0653 eV/atom
Force Ba: (-0.055, -0.032, 0.000) eV/A
Force Mg: (0.047, 0.009, 0.000) eV/A
Force Mg: (0.031, 0.036, 0.000) eV/A
Force Mg: (0.025, -0.022, 0.000) eV/A
Force Mg: (-... | 510 |
Material: AgPt4 | trigonal | R-3m (166) | a=2.88 A b=2.88 A c=12.10 A | 5 atoms/cell
Simulation: DFT relaxation step 1
Energy per atom: -5.3631 eV/atom
Force Ag: (0.000, -0.000, -0.000) eV/A
Force Pt: (0.231, -0.231, -0.231) eV/A
Force Pt: (0.076, -0.076, -0.076) eV/A
Force Pt: (-0.076, 0.076, 0.076) eV/A
Force Pt: (-0... | 395 |
Material: PH5N2O3 | triclinic | P-1 (2) | a=8.24 A b=8.23 A c=8.59 A | 44 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -5.9303 eV/atom
Force P: (-0.045, 0.044, 0.112) eV/A
Force P: (0.045, -0.044, -0.112) eV/A
Force P: (0.049, 0.031, 0.014) eV/A
Force P: (-0.049, -0.031, -0.014) eV/A
Force H: (-0.074, ... | 503 |
Material: Li7CrO6 | monoclinic | Cc (9) | a=5.60 A b=5.60 A c=10.74 A | 28 atoms/cell
Simulation: DFT relaxation step 7
Energy per atom: -5.8321 eV/atom
Force Li: (0.052, -0.072, -0.047) eV/A
Force Li: (-0.011, -0.003, -0.005) eV/A
Force Li: (-0.017, -0.004, 0.028) eV/A
Force Li: (0.022, -0.031, 0.049) eV/A
Force Li: (... | 511 |
Material: LiCuCO3 | hexagonal | P-6 (174) | a=8.25 A b=8.25 A c=3.17 A | 18 atoms/cell
Simulation: DFT relaxation step 1
Energy per atom: -6.6089 eV/atom
Force Li: (0.027, -0.021, 0.000) eV/A
Force Li: (-0.026, 0.026, 0.000) eV/A
Force Li: (-0.003, -0.006, 0.000) eV/A
Force Cu: (-0.021, 0.075, 0.000) eV/A
Force Cu: (0.... | 508 |
Material: CaMg6Si | orthorhombic | Amm2 (38) | a=6.71 A b=6.15 A c=5.04 A | 8 atoms/cell
Simulation: DFT relaxation step 67
Energy per atom: -2.1114 eV/atom
Force Ca: (-0.032, -0.018, 0.000) eV/A
Force Mg: (-0.031, -0.015, 0.000) eV/A
Force Mg: (-0.029, -0.020, 0.000) eV/A
Force Mg: (0.004, 0.007, 0.000) eV/A
Force Mg:... | 511 |
Material: SrLaZr2 | cubic | Fm-3m (225) | a=5.55 A b=5.55 A c=5.55 A | 4 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -5.3207 eV/atom
Force Sr: (0.000, 0.000, 0.000) eV/A
Force La: (0.000, 0.000, 0.000) eV/A
Force Zr: (0.000, 0.000, 0.000) eV/A
Force Zr: (0.000, 0.000, 0.000) eV/A
Max force: 0.000 eV/A... | 350 |
Material: TlV3CdCu4O13 | monoclinic | P2_1/m (11) | a=6.34 A b=8.46 A c=10.96 A | 44 atoms/cell
Simulation: DFT relaxation step 8
Energy per atom: -6.7043 eV/atom
Force Tl: (-0.004, -0.000, -0.008) eV/A
Force Tl: (0.004, -0.000, 0.008) eV/A
Force V: (-0.181, -0.000, 0.251) eV/A
Force V: (0.181, -0.000, -0.251) eV/A
For... | 519 |
Material: RbMg6Zr | orthorhombic | Amm2 (38) | a=6.52 A b=6.52 A c=5.26 A | 8 atoms/cell
Simulation: DFT relaxation step 47
Energy per atom: -2.0896 eV/atom
Force Rb: (0.004, -0.002, 0.000) eV/A
Force Mg: (-0.284, -0.061, 0.000) eV/A
Force Mg: (-0.089, 0.277, 0.000) eV/A
Force Mg: (0.250, -0.144, 0.000) eV/A
Force Mg: ... | 512 |
Material: Ca5Si(PO6)2 | orthorhombic | P2_12_12_1 (19) | a=6.78 A b=10.18 A c=15.55 A | 80 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -7.6686 eV/atom
Force Ca: (0.023, 0.075, -0.034) eV/A
Force Ca: (0.023, -0.075, 0.034) eV/A
Force Ca: (-0.023, 0.075, 0.034) eV/A
Force Ca: (-0.023, -0.075, -0.034) eV... | 528 |
Material: NaCuN | orthorhombic | Amm2 (38) | a=3.36 A b=3.28 A c=4.24 A | 3 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -4.4214 eV/atom
Force Na: (-0.000, -0.044, -0.000) eV/A
Force Cu: (-0.000, -0.074, 0.000) eV/A
Force N: (0.000, 0.118, -0.000) eV/A
Max force: 0.118 eV/A
Stress trace: 0.0015 eV/A^3
| 320 |
Material: MgMoWS4 | monoclinic | Cm (8) | a=7.05 A b=7.34 A c=7.34 A | 14 atoms/cell
Simulation: DFT relaxation step 33
Energy per atom: -6.9165 eV/atom
Force Mg: (0.104, -0.086, -0.017) eV/A
Force Mg: (0.929, -0.133, 0.387) eV/A
Force Mo: (-0.200, -0.147, 0.414) eV/A
Force Mo: (0.004, 0.335, 0.043) eV/A
Force W: (-0.7... | 507 |
Material: LiHf8(N2O)4 | triclinic | P1 (1) | a=5.46 A b=5.48 A c=10.53 A | 21 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -10.3069 eV/atom
Force Li: (0.028, -0.008, -0.002) eV/A
Force Hf: (0.001, 0.019, -0.038) eV/A
Force Hf: (-0.012, 0.002, 0.027) eV/A
Force Hf: (0.031, 0.047, -0.019) eV/A
Force Hf: ... | 513 |
Material: ZrBrN | trigonal | R-3m (166) | a=10.29 A b=10.29 A c=10.29 A | 6 atoms/cell
Simulation: DFT relaxation step 15
Energy per atom: -8.0752 eV/atom
Force Zr: (0.002, 0.001, 0.011) eV/A
Force Zr: (-0.002, -0.001, -0.011) eV/A
Force Br: (0.013, 0.008, 0.069) eV/A
Force Br: (-0.013, -0.008, -0.069) eV/A
Force N: (-... | 435 |
Material: BN | triclinic | P1 (1) | a=10.83 A b=10.83 A c=10.36 A | 100 atoms/cell
Simulation: DFT relaxation step 56
Energy per atom: -8.3107 eV/atom
Force B: (0.024, -0.033, -0.021) eV/A
Force B: (0.025, 0.017, 0.017) eV/A
Force B: (-0.024, 0.012, -0.008) eV/A
Force B: (0.011, -0.001, -0.019) eV/A
Force B: (-0.202, 0... | 502 |
Material: YNbO2 | tetragonal | I4_1/amd (141) | a=6.20 A b=6.20 A c=7.21 A | 16 atoms/cell
Simulation: DFT relaxation step 11
Energy per atom: -8.9853 eV/atom
Force Y: (0.000, -0.000, -0.000) eV/A
Force Y: (0.000, -0.000, -0.000) eV/A
Force Y: (0.000, -0.000, -0.000) eV/A
Force Y: (0.000, -0.000, -0.000) eV/A
Force Nb:... | 517 |
Material: La3TaO7 | orthorhombic | Cmmm (65) | a=3.89 A b=6.96 A c=6.96 A | 11 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -9.3520 eV/atom
Force La: (-0.000, -0.000, 0.000) eV/A
Force La: (-0.000, -0.000, 0.000) eV/A
Force La: (-0.000, -0.000, -0.000) eV/A
Force Ta: (-0.000, -0.000, 0.000) eV/A
Force ... | 515 |
Material: LiInO2 | tetragonal | I4_1/amd (141) | a=4.39 A b=4.39 A c=5.59 A | 8 atoms/cell
Simulation: DFT relaxation step 8
Energy per atom: -5.7000 eV/atom
Force Li: (0.000, 0.000, 0.000) eV/A
Force Li: (0.000, 0.000, 0.000) eV/A
Force O: (0.047, 0.056, 0.110) eV/A
Force O: (0.047, 0.056, 0.110) eV/A
Force O: (-0.047... | 507 |
Material: HfMg14Ni | hexagonal | P-6m2 (187) | a=6.30 A b=6.30 A c=10.07 A | 16 atoms/cell
Simulation: DFT relaxation step 5
Energy per atom: -2.3119 eV/atom
Force Hf: (0.000, -0.000, 0.000) eV/A
Force Mg: (-0.027, -0.016, 0.000) eV/A
Force Mg: (0.054, 0.031, 0.000) eV/A
Force Mg: (0.000, 0.031, 0.000) eV/A
Force Mg: (... | 514 |
Material: SrCa7Mn6Al2O22 | orthorhombic | Amm2 (38) | a=7.65 A b=7.65 A c=7.55 A | 38 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -7.5116 eV/atom
Force Sr: (0.091, 0.091, 0.000) eV/A
Force Ca: (0.280, 0.280, 0.000) eV/A
Force Ca: (0.288, -0.281, 0.000) eV/A
Force Ca: (0.265, -0.273, 0.000) eV/A
Force ... | 519 |
Material: Fe3O4 | orthorhombic | Pbcm (57) | a=15.94 A b=5.83 A c=6.62 A | 56 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -7.9268 eV/atom
Force Fe: (0.067, 0.186, 0.000) eV/A
Force Fe: (0.059, 0.035, 0.000) eV/A
Force Fe: (-1.146, 0.464, 0.000) eV/A
Force Fe: (-0.059, -0.035, 0.000) eV/A
Force Fe: (0.... | 510 |
Material: Na2SiO3 | orthorhombic | Cmc2_1 (36) | a=4.84 A b=6.15 A c=6.13 A | 12 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -6.5127 eV/atom
Force O: (-0.343, -0.281, 0.162) eV/A
Force O: (-0.343, 0.281, -0.162) eV/A
Force O: (-0.038, -0.308, -0.140) eV/A
Force O: (-0.038, 0.308, 0.140) eV/A
Force O: ... | 515 |
Material: Be4SiNi | cubic | F-43m (216) | a=4.21 A b=4.21 A c=4.21 A | 6 atoms/cell
Simulation: DFT relaxation step 1
Energy per atom: -4.4700 eV/atom
Force Be: (-0.008, -0.008, 0.008) eV/A
Force Be: (-0.008, 0.008, -0.008) eV/A
Force Be: (0.008, -0.008, -0.008) eV/A
Force Be: (0.008, 0.008, 0.008) eV/A
Force Si: (-0.0... | 435 |
Material: Ti2CuSb3 | tetragonal | P-4m2 (115) | a=3.81 A b=3.81 A c=8.27 A | 6 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -5.7745 eV/atom
Force Ti: (-0.000, 0.000, -0.038) eV/A
Force Ti: (-0.000, -0.000, 0.038) eV/A
Force Cu: (0.000, -0.000, 0.000) eV/A
Force Sb: (-0.000, 0.000, -0.020) eV/A
Force Sb... | 438 |
Material: TcH4NO4 | tetragonal | I4_1/a (88) | a=6.06 A b=6.06 A c=7.74 A | 20 atoms/cell
Simulation: DFT relaxation step 45
Energy per atom: -6.4977 eV/atom
Force H: (-0.087, 0.096, 0.054) eV/A
Force H: (-0.041, -0.070, 0.114) eV/A
Force H: (0.087, -0.096, -0.054) eV/A
Force H: (0.041, 0.070, -0.114) eV/A
Force H: (0.... | 509 |
Material: AsH6NO4 | orthorhombic | P2_12_12_1 (19) | a=7.58 A b=8.26 A c=8.11 A | 48 atoms/cell
Simulation: DFT relaxation step 50
Energy per atom: -5.5215 eV/atom
Force As: (0.164, -0.618, 0.409) eV/A
Force As: (-0.164, 0.618, 0.409) eV/A
Force As: (0.164, 0.618, -0.409) eV/A
Force As: (-0.164, -0.618, -0.409) eV/A
Fo... | 519 |
Material: TiS2 | hexagonal | P6/mmm (191) | a=4.20 A b=4.20 A c=2.84 A | 3 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -5.6720 eV/atom
Force Ti: (0.000, 0.001, 0.000) eV/A
Force S: (-0.008, 0.005, 0.000) eV/A
Force S: (0.008, -0.005, 0.000) eV/A
Max force: 0.010 eV/A
Stress trace: -0.0575 eV/A^3
| 315 |
Material: CaCO3 | orthorhombic | Pmmn (59) | a=4.34 A b=5.14 A c=4.96 A | 10 atoms/cell
Simulation: DFT relaxation step 12
Energy per atom: -7.7308 eV/atom
Force C: (-0.002, 0.000, 0.000) eV/A
Force C: (0.002, 0.000, 0.000) eV/A
Force O: (0.008, 0.000, -0.002) eV/A
Force O: (0.008, 0.000, 0.002) eV/A
Force O: (-0.018, ... | 501 |
Material: Na5Ti2Si2PO13 | triclinic | P-1 (2) | a=5.46 A b=7.18 A c=14.62 A | 46 atoms/cell
Simulation: DFT relaxation step 13
Energy per atom: -7.4246 eV/atom
Force O: (-0.017, 0.001, 0.043) eV/A
Force O: (0.017, -0.001, -0.043) eV/A
Force O: (0.009, -0.040, 0.041) eV/A
Force O: (-0.009, 0.040, -0.041) eV/A
Force O: (... | 511 |
Material: GdMnB4 | orthorhombic | Pbam (55) | a=3.43 A b=5.93 A c=11.48 A | 24 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -8.0599 eV/atom
Force Gd: (0.000, -0.084, -0.079) eV/A
Force Gd: (0.000, -0.084, 0.079) eV/A
Force Gd: (-0.000, 0.084, 0.079) eV/A
Force Gd: (0.000, 0.084, -0.079) eV/A
Force Mn: ... | 512 |
Material: Fe2CoO4 | orthorhombic | Imma (74) | a=6.07 A b=6.07 A c=6.06 A | 14 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -7.5058 eV/atom
Force Co: (0.000, 0.000, 0.000) eV/A
Force Co: (0.000, 0.000, 0.000) eV/A
Force Fe: (0.212, 0.122, -0.173) eV/A
Force Fe: (-0.212, -0.122, 0.173) eV/A
Force Fe: (0... | 507 |
Material: SrHgPb | hexagonal | P6_3mc (186) | a=5.66 A b=5.66 A c=8.11 A | 6 atoms/cell
Simulation: DFT relaxation step 13
Energy per atom: -1.9707 eV/atom
Force Sr: (0.000, 0.001, 0.232) eV/A
Force Sr: (-0.000, -0.001, 0.232) eV/A
Force Hg: (0.000, 0.000, 0.084) eV/A
Force Hg: (-0.000, -0.000, 0.084) eV/A
Force Pb: (0... | 437 |
Material: Ce2Nb2S7O30 | tetragonal | P-42_1m (113) | a=7.93 A b=14.20 A c=14.20 A | 82 atoms/cell
Simulation: DFT relaxation step 4
Energy per atom: -7.0761 eV/atom
Force Ce: (-0.034, -0.034, -0.072) eV/A
Force Ce: (0.034, -0.034, 0.072) eV/A
Force Ce: (0.034, 0.034, -0.072) eV/A
Force Ce: (-0.034, 0.034, 0.072) eV/A
F... | 523 |
Material: FeCu2SnSe4 | trigonal | R3m (160) | a=4.15 A b=4.15 A c=13.30 A | 8 atoms/cell
Simulation: DFT relaxation step 6
Energy per atom: -4.6566 eV/atom
Force Fe: (0.050, -0.050, -0.050) eV/A
Force Cu: (0.003, -0.003, -0.003) eV/A
Force Cu: (-0.563, 0.563, 0.563) eV/A
Force Sn: (0.165, -0.165, -0.165) eV/A
Force Se:... | 516 |
Material: Li2Fe3CoO8 | trigonal | R-3m (166) | a=5.80 A b=5.80 A c=5.80 A | 14 atoms/cell
Simulation: DFT relaxation step 6
Energy per atom: -6.9243 eV/atom
Force Li: (-0.117, -0.068, -0.048) eV/A
Force Li: (0.117, 0.068, 0.048) eV/A
Force Fe: (0.000, 0.000, 0.000) eV/A
Force Fe: (0.000, 0.000, 0.000) eV/A
Force Fe: (0... | 510 |
Material: MgV6(HO3)6 | triclinic | P1 (1) | a=5.61 A b=8.97 A c=7.82 A | 31 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -7.3931 eV/atom
Force Mg: (0.005, 0.006, -0.007) eV/A
Force V: (-0.011, 0.010, -0.001) eV/A
Force V: (0.013, -0.011, 0.010) eV/A
Force V: (0.010, -0.001, -0.004) eV/A
Force V: (-0.01... | 505 |
Material: Pr2Ga3Cu | trigonal | P3m1 (156) | a=4.49 A b=4.49 A c=7.66 A | 6 atoms/cell
Simulation: DFT relaxation step 6
Energy per atom: -4.3422 eV/atom
Force Pr: (0.000, -0.005, -0.261) eV/A
Force Pr: (0.000, 0.006, 0.082) eV/A
Force Ga: (-0.000, -0.005, -0.030) eV/A
Force Ga: (-0.000, -0.003, 0.067) eV/A
Force Ga: (... | 435 |
Material: Ba2Na2Zr2Si6O23 | monoclinic | P2_1/c (14) | a=12.49 A b=13.32 A c=13.34 A | 140 atoms/cell
Simulation: DFT relaxation step 9
Energy per atom: -7.5563 eV/atom
Force Ba: (0.068, -0.080, 0.172) eV/A
Force Ba: (0.074, 0.100, -0.151) eV/A
Force Ba: (0.074, 0.100, 0.151) eV/A
Force Ba: (0.068, -0.080, -0.172) eV/A... | 528 |
Material: CaAl2(Si2O7)2 | monoclinic | C2/c (15) | a=11.92 A b=11.92 A c=12.05 A | 84 atoms/cell
Simulation: DFT relaxation step 17
Energy per atom: -7.6147 eV/atom
Force Ca: (-0.078, 0.110, 0.027) eV/A
Force Ca: (0.078, 0.110, -0.027) eV/A
Force Ca: (0.078, -0.110, -0.027) eV/A
Force Ca: (-0.078, -0.110, 0.027) eV/A
F... | 524 |
Material: Nb3S4 | trigonal | P-3m1 (164) | a=3.31 A b=3.31 A c=13.10 A | 7 atoms/cell
Simulation: DFT relaxation step 7
Energy per atom: -8.0185 eV/atom
Force Nb: (0.000, -0.000, 0.012) eV/A
Force Nb: (0.000, 0.000, -0.012) eV/A
Force Nb: (-0.000, 0.000, -0.000) eV/A
Force S: (0.000, 0.000, 0.045) eV/A
Force S: (0.000,... | 469 |
Material: CuH16(ClO8)2 | monoclinic | P2_1/c (14) | a=6.29 A b=12.40 A c=9.22 A | 70 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -4.5798 eV/atom
Force Cu: (0.000, 0.000, 0.000) eV/A
Force Cu: (0.000, 0.000, 0.000) eV/A
Force H: (-3.012, 1.301, 14.323) eV/A
Force H: (3.012, 1.301, -14.323) eV/A
Force H... | 521 |
Material: Ca2Pt3O8 | trigonal | R-3m (166) | a=6.32 A b=6.32 A c=6.32 A | 13 atoms/cell
Simulation: DFT relaxation step 4
Energy per atom: -6.5472 eV/atom
Force O: (0.086, 0.060, 0.150) eV/A
Force O: (-0.086, -0.060, -0.150) eV/A
Force O: (0.022, 0.016, -0.034) eV/A
Force O: (0.001, -0.043, 0.002) eV/A
Force O: (-0.040... | 505 |
Material: MgMn6O5F7 | triclinic | P1 (1) | a=7.54 A b=5.96 A c=5.95 A | 19 atoms/cell
Simulation: DFT relaxation step 5
Energy per atom: -7.4584 eV/atom
Force Mg: (-0.114, 0.158, 0.820) eV/A
Force Mn: (0.057, 0.143, 0.110) eV/A
Force Mn: (0.519, -0.634, -0.329) eV/A
Force Mn: (-0.019, -0.468, 0.055) eV/A
Force Mn: (0.2... | 509 |
Material: Mg30BWO32 | tetragonal | P4/mmm (123) | a=8.55 A b=8.55 A c=8.57 A | 64 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -6.3809 eV/atom
Force Mg: (-0.000, 0.000, 0.000) eV/A
Force Mg: (-0.000, 0.000, 0.000) eV/A
Force Mg: (-0.000, 0.000, 0.000) eV/A
Force Mg: (-0.000, 0.000, 0.000) eV/A
Force Mg... | 516 |
Material: Li4Mn5NiO12 | monoclinic | C2/m (12) | a=5.13 A b=5.13 A c=10.25 A | 22 atoms/cell
Simulation: DFT relaxation step 4
Energy per atom: -7.3079 eV/atom
Force Li: (0.029, 0.063, 0.007) eV/A
Force Li: (0.029, -0.063, -0.007) eV/A
Force Li: (-0.029, 0.063, 0.007) eV/A
Force Li: (-0.029, -0.063, -0.007) eV/A
Force ... | 514 |
Material: Nb21S8 | tetragonal | I4/m (87) | a=3.38 A b=12.09 A c=12.09 A | 29 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -9.1409 eV/atom
Force S: (-0.001, -0.003, 0.005) eV/A
Force S: (0.000, -0.005, -0.003) eV/A
Force S: (-0.000, 0.005, 0.003) eV/A
Force S: (0.001, 0.003, -0.005) eV/A
Force S: (-0.0... | 507 |
Material: UCoNiGe2 | tetragonal | I-4m2 (119) | a=4.05 A b=4.05 A c=5.56 A | 5 atoms/cell
Simulation: DFT relaxation step 4
Energy per atom: -7.0071 eV/atom
Force U: (0.000, 0.000, 0.000) eV/A
Force Co: (0.000, 0.000, 0.000) eV/A
Force Ni: (0.000, 0.000, 0.000) eV/A
Force Ge: (-0.000, -0.000, -0.595) eV/A
Force Ge: (0.... | 396 |
Material: KCoPCO7 | monoclinic | P2_1 (4) | a=9.93 A b=6.09 A c=5.29 A | 22 atoms/cell
Simulation: DFT relaxation step 15
Energy per atom: -7.1819 eV/atom
Force K: (-0.078, -0.160, -0.002) eV/A
Force K: (0.078, -0.160, 0.002) eV/A
Force Co: (0.331, 0.039, 0.006) eV/A
Force Co: (-0.331, 0.039, -0.006) eV/A
Force P: (0.2... | 510 |
Material: Pr3NiGe2 | orthorhombic | Pnma (62) | a=4.34 A b=11.92 A c=11.67 A | 24 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -5.5937 eV/atom
Force Pr: (0.054, 0.000, -0.060) eV/A
Force Pr: (-0.054, 0.000, 0.060) eV/A
Force Pr: (-0.054, -0.000, -0.060) eV/A
Force Pr: (0.054, -0.000, 0.060) eV/A
Force ... | 517 |
Material: NaMg14MnO16 | tetragonal | P4/mmm (123) | a=8.52 A b=8.52 A c=4.33 A | 32 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -6.3824 eV/atom
Force Na: (-0.000, 0.000, 0.000) eV/A
Force Mg: (0.000, 0.000, 0.000) eV/A
Force Mg: (-0.000, 0.000, 0.000) eV/A
Force Mg: (-0.000, -0.074, -0.000) eV/A
Force... | 518 |
Material: Na | cubic | I-43m (217) | a=11.54 A b=11.54 A c=11.54 A | 29 atoms/cell
Simulation: DFT relaxation step 1
Energy per atom: -1.2710 eV/atom
Force Na: (0.000, 0.000, 0.000) eV/A
Force Na: (-0.001, -0.001, -0.001) eV/A
Force Na: (-0.001, -0.000, -0.000) eV/A
Force Na: (-0.001, 0.000, 0.000) eV/A
Force Na: (-0.0... | 509 |
Material: W2O5 | orthorhombic | Pmmn (59) | a=3.89 A b=3.91 A c=13.35 A | 14 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -9.2589 eV/atom
Force W: (-0.039, -0.564, 1.465) eV/A
Force W: (-0.103, 0.448, -1.677) eV/A
Force W: (0.081, 0.523, 1.631) eV/A
Force W: (0.038, -0.568, -1.491) eV/A
Force O: (0.039... | 505 |
Material: MgScAu2 | cubic | Fm-3m (225) | a=4.75 A b=4.75 A c=4.75 A | 4 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -4.3716 eV/atom
Force Mg: (-0.000, -0.000, 0.000) eV/A
Force Sc: (-0.000, -0.000, 0.000) eV/A
Force Au: (0.000, 0.000, 0.000) eV/A
Force Au: (-0.000, -0.000, -0.000) eV/A
Max force: 0.0... | 357 |
Material: CsCr3O8 | orthorhombic | Pnma (62) | a=5.57 A b=8.66 A c=16.89 A | 48 atoms/cell
Simulation: DFT relaxation step 43
Energy per atom: -7.7196 eV/atom
Force Cs: (0.000, -0.005, 0.005) eV/A
Force Cs: (0.000, 0.005, -0.005) eV/A
Force Cs: (0.000, -0.005, -0.005) eV/A
Force Cs: (0.000, 0.005, 0.005) eV/A
Force Cr:... | 517 |
Material: Mo3S7Cl4 | monoclinic | P2_1/c (14) | a=12.36 A b=9.59 A c=12.26 A | 56 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -6.0551 eV/atom
Force Mo: (0.017, 0.015, 0.007) eV/A
Force Mo: (0.028, -0.059, -0.013) eV/A
Force Mo: (-0.032, -0.052, -0.025) eV/A
Force Mo: (-0.032, 0.052, 0.025) eV/A
Force ... | 520 |
Material: Cs2Tm2Mg(WO4)4 | triclinic | P1 (1) | a=7.82 A b=7.84 A c=7.57 A | 25 atoms/cell
Simulation: DFT relaxation step 7
Energy per atom: -8.2625 eV/atom
Force Cs: (0.401, -0.873, 0.162) eV/A
Force Cs: (-0.159, 0.112, 0.040) eV/A
Force Tm: (-0.037, -0.570, -0.389) eV/A
Force Tm: (0.065, 0.317, 0.249) eV/A
Force Mg:... | 512 |
Material: CoPO4 | orthorhombic | Cmcm (63) | a=4.71 A b=4.71 A c=6.38 A | 12 atoms/cell
Simulation: DFT relaxation step 6
Energy per atom: -7.4550 eV/atom
Force Co: (-0.000, 0.000, 0.000) eV/A
Force Co: (0.000, 0.000, 0.000) eV/A
Force P: (0.231, 0.158, 0.000) eV/A
Force P: (-0.231, -0.158, 0.000) eV/A
Force O: (-0.132... | 502 |
Material: ScAg(PSe3)2 | trigonal | P-31c (163) | a=6.54 A b=6.54 A c=15.17 A | 20 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -4.9015 eV/atom
Force Sc: (0.000, 0.000, 0.000) eV/A
Force Sc: (0.000, 0.000, 0.000) eV/A
Force Ag: (0.000, 0.000, 0.000) eV/A
Force Ag: (0.000, 0.000, 0.000) eV/A
Force P: (0.... | 504 |
Material: ZrMn(CuSe2)2 | monoclinic | Cm (8) | a=4.64 A b=6.85 A c=6.62 A | 8 atoms/cell
Simulation: DFT relaxation step 1
Energy per atom: -5.7096 eV/atom
Force Zr: (-0.018, 0.008, 0.114) eV/A
Force Mn: (0.016, -0.009, -0.025) eV/A
Force Cu: (0.029, -0.015, -0.008) eV/A
Force Cu: (-0.017, 0.008, 0.037) eV/A
Force Se: ... | 513 |
Material: PrAg2 | hexagonal | P6/mmm (191) | a=4.85 A b=4.85 A c=3.62 A | 3 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -3.7540 eV/atom
Force Pr: (0.000, 0.000, 0.000) eV/A
Force Ag: (-0.005, 0.003, 0.000) eV/A
Force Ag: (0.005, -0.003, 0.000) eV/A
Max force: 0.005 eV/A
Stress trace: 0.0022 eV/A^3
| 317 |
Material: Sn2SO5 | tetragonal | P-42_1c (114) | a=9.07 A b=11.25 A c=11.25 A | 64 atoms/cell
Simulation: DFT relaxation step 65
Energy per atom: -6.4199 eV/atom
Force O: (0.013, 0.006, 0.004) eV/A
Force O: (0.013, -0.006, -0.004) eV/A
Force O: (-0.013, -0.004, 0.006) eV/A
Force O: (-0.013, 0.004, -0.006) eV/A
Force O: ... | 512 |
Material: Na2PdO3 | monoclinic | C2 (5) | a=5.71 A b=5.72 A c=39.22 A | 96 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -5.1458 eV/atom
Force Na: (0.003, -0.021, -0.034) eV/A
Force Na: (-0.006, 0.001, -0.015) eV/A
Force Na: (-0.003, -0.044, 0.004) eV/A
Force Na: (0.002, 0.014, -0.002) eV/A
Force Na: (-... | 511 |
Material: Li4Mn3Nb3(SbO8)2 | triclinic | P1 (1) | a=6.32 A b=6.16 A c=10.55 A | 28 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -7.8649 eV/atom
Force Li: (-0.007, -0.006, -0.047) eV/A
Force Li: (-0.009, -0.012, 0.003) eV/A
Force Li: (-0.008, 0.007, 0.001) eV/A
Force Li: (0.004, 0.006, 0.010) eV/A
Force... | 520 |
Material: GdInPd | hexagonal | P-62m (189) | a=7.76 A b=7.76 A c=3.93 A | 9 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -8.1466 eV/atom
Force Pd: (0.000, 0.000, 0.000) eV/A
Force Pd: (0.000, 0.000, 0.000) eV/A
Force Pd: (0.000, 0.000, 0.000) eV/A
Force In: (-0.012, -0.021, 0.000) eV/A
Force In: (-0.01... | 504 |
Material: SmAl3(BO3)4 | monoclinic | C2/c (15) | a=5.96 A b=5.96 A c=11.20 A | 40 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -8.3436 eV/atom
Force Sm: (0.000, -0.016, 0.000) eV/A
Force Sm: (0.000, 0.016, 0.000) eV/A
Force Al: (0.030, -0.018, 0.002) eV/A
Force Al: (-0.030, 0.018, -0.002) eV/A
Force Al... | 516 |
Material: Ge7H18O23 | triclinic | P1 (1) | a=7.96 A b=7.68 A c=7.75 A | 48 atoms/cell
Simulation: DFT relaxation step 10
Energy per atom: -5.8558 eV/atom
Force Ge: (-0.112, -0.059, -0.028) eV/A
Force Ge: (-0.027, -0.083, -0.104) eV/A
Force Ge: (-0.033, 0.045, 0.013) eV/A
Force Ge: (0.012, -0.004, -0.024) eV/A
Force Ge:... | 513 |
Material: BaTbO3 | trigonal | R-3c (167) | a=6.24 A b=6.24 A c=6.24 A | 10 atoms/cell
Simulation: DFT relaxation step 1
Energy per atom: -7.4022 eV/atom
Force O: (0.011, 0.034, -0.021) eV/A
Force Ba: (-0.012, 0.002, 0.006) eV/A
Force O: (-0.011, -0.034, 0.022) eV/A
Force O: (-0.026, 0.036, -0.001) eV/A
Force Tb: (-0.00... | 508 |
Material: Nb4FeSe8 | hexagonal | P6_3/mmc (194) | a=6.97 A b=6.97 A c=12.91 A | 26 atoms/cell
Simulation: DFT relaxation step 5
Energy per atom: -6.9885 eV/atom
Force Nb: (-0.000, -0.002, -0.000) eV/A
Force Nb: (-0.000, 0.002, -0.000) eV/A
Force Nb: (-0.000, 0.167, -0.000) eV/A
Force Nb: (-0.065, -0.095, -0.000) eV/A
F... | 526 |
Material: Ba2AlSb3O8 | tetragonal | P4/mmm (123) | a=4.26 A b=4.26 A c=11.88 A | 14 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -6.2608 eV/atom
Force Ba: (0.000, -0.000, -0.114) eV/A
Force Ba: (0.000, 0.000, 0.114) eV/A
Force Al: (-0.000, 0.000, 0.000) eV/A
Force Sb: (-0.000, -0.000, -0.080) eV/A
Forc... | 518 |
Material: Eu2V2O5 | orthorhombic | Ima2 (46) | a=5.59 A b=5.78 A c=8.83 A | 18 atoms/cell
Simulation: DFT relaxation step 3
Energy per atom: -9.8614 eV/atom
Force Eu: (0.144, -0.164, 0.007) eV/A
Force Eu: (-0.144, 0.164, 0.007) eV/A
Force Eu: (-0.144, -0.164, 0.007) eV/A
Force Eu: (0.144, 0.164, 0.007) eV/A
Force V: (0... | 508 |
Material: SnMo5O8 | monoclinic | P2_1/c (14) | a=8.39 A b=9.95 A c=10.68 A | 56 atoms/cell
Simulation: DFT relaxation step 5
Energy per atom: -8.4661 eV/atom
Force O: (-0.025, -0.009, 0.044) eV/A
Force O: (0.025, -0.009, -0.044) eV/A
Force O: (0.025, 0.009, -0.044) eV/A
Force O: (-0.025, 0.009, 0.044) eV/A
Force O: (0.... | 509 |
Material: CsScBr3 | orthorhombic | Pnma (62) | a=4.05 A b=9.87 A c=16.90 A | 20 atoms/cell
Simulation: DFT relaxation step 26
Energy per atom: -4.3588 eV/atom
Force Cs: (-0.000, -0.004, -0.005) eV/A
Force Cs: (0.000, 0.004, 0.005) eV/A
Force Cs: (-0.000, -0.004, 0.005) eV/A
Force Cs: (0.000, 0.004, -0.005) eV/A
Force S... | 518 |
Material: Cu3SbS3 | orthorhombic | P2_12_12_1 (19) | a=6.56 A b=8.09 A c=10.28 A | 28 atoms/cell
Simulation: DFT relaxation step 83
Energy per atom: -4.5250 eV/atom
Force S: (0.004, 0.019, 0.001) eV/A
Force S: (0.004, -0.019, -0.001) eV/A
Force S: (-0.004, -0.019, 0.001) eV/A
Force S: (-0.004, 0.019, -0.001) eV/A
Force... | 515 |
Material: NbP4(S2Cl)5 | triclinic | P-1 (2) | a=10.30 A b=11.73 A c=12.33 A | 40 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -5.0057 eV/atom
Force Nb: (-0.002, -0.001, 0.002) eV/A
Force Nb: (0.002, 0.001, -0.002) eV/A
Force P: (-0.004, -0.014, -0.006) eV/A
Force P: (0.002, 0.006, 0.042) eV/A
Force P: ... | 509 |
Material: MgBiF5 | monoclinic | C2/c (15) | a=5.77 A b=5.77 A c=8.21 A | 14 atoms/cell
Simulation: DFT relaxation step 15
Energy per atom: -5.2669 eV/atom
Force Mg: (0.087, 0.145, -0.076) eV/A
Force Mg: (-0.087, -0.145, 0.076) eV/A
Force Bi: (0.000, 0.000, 0.000) eV/A
Force Bi: (0.000, 0.000, 0.000) eV/A
Force F: (0.02... | 507 |
Material: Ca2MnReO6 | monoclinic | P2_1/c (14) | a=5.52 A b=5.71 A c=7.92 A | 20 atoms/cell
Simulation: DFT relaxation step 6
Energy per atom: -8.1780 eV/atom
Force Ca: (0.022, 0.071, -0.035) eV/A
Force Ca: (0.022, -0.071, -0.035) eV/A
Force Ca: (-0.022, -0.071, 0.035) eV/A
Force Ca: (-0.022, 0.071, 0.035) eV/A
Force M... | 518 |
Material: Ba3Sr4B3O9F5 | hexagonal | P6_3mc (186) | a=10.90 A b=10.90 A c=7.08 A | 48 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -7.1174 eV/atom
Force Ba: (0.035, -0.014, 0.024) eV/A
Force Ba: (-0.004, 0.035, 0.020) eV/A
Force Ba: (-0.035, -0.012, 0.023) eV/A
Force Ba: (-0.035, 0.014, 0.024) eV/A
For... | 520 |
Material: Ba2NF | tetragonal | I4_1/amd (141) | a=8.17 A b=10.80 A c=7.04 A | 8 atoms/cell
Simulation: DFT relaxation step 5
Energy per atom: -5.3832 eV/atom
Force Ba: (-0.037, 0.004, 0.029) eV/A
Force Ba: (0.059, -0.005, -0.051) eV/A
Force Ba: (0.026, 0.005, -0.017) eV/A
Force Ba: (-0.000, -0.008, 0.061) eV/A
Force N:... | 514 |
Material: Si(CO)2 | orthorhombic | Immm (71) | a=2.90 A b=7.44 A c=7.44 A | 10 atoms/cell
Simulation: DFT relaxation step 10
Energy per atom: -7.2053 eV/atom
Force Si: (-0.016, 0.098, -0.134) eV/A
Force Si: (0.016, -0.098, 0.134) eV/A
Force C: (-0.046, 0.291, -0.397) eV/A
Force C: (-0.095, -0.402, -0.284) eV/A
Force C:... | 511 |
Material: Li2Fe3SnO8 | monoclinic | P2_1 (4) | a=8.62 A b=8.58 A c=8.60 A | 56 atoms/cell
Simulation: DFT relaxation step 5
Energy per atom: -6.9608 eV/atom
Force Li: (-0.138, 0.096, 0.144) eV/A
Force Li: (-0.000, -0.067, -0.026) eV/A
Force Li: (0.022, -0.051, -0.017) eV/A
Force Li: (0.047, -0.048, 0.047) eV/A
Force Li... | 518 |
Material: Ce4SnO10 | orthorhombic | Immm (71) | a=3.74 A b=5.28 A c=9.89 A | 15 atoms/cell
Simulation: DFT relaxation step 0
Energy per atom: -8.5474 eV/atom
Force Ce: (0.197, -0.197, 0.000) eV/A
Force Ce: (0.027, -0.027, 0.000) eV/A
Force Ce: (-0.027, 0.027, 0.000) eV/A
Force Ce: (-0.197, 0.197, 0.000) eV/A
Force Sn: ... | 512 |
Material: HoBrO | trigonal | R-3m (166) | a=10.25 A b=10.25 A c=10.25 A | 6 atoms/cell
Simulation: DFT relaxation step 2
Energy per atom: -7.0755 eV/atom
Force Ho: (0.000, 0.000, -0.028) eV/A
Force Ho: (0.000, 0.000, 0.028) eV/A
Force Br: (0.000, 0.000, 0.131) eV/A
Force Br: (0.000, 0.000, -0.131) eV/A
Force O: (0.000,... | 428 |
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