A computer implemented method for finding materials having defined properties, during which a material containing ions of at least one Mendeléev Table component element with unclosed electron shells is selected based on information available in the state of art, the method comprising the steps defining at least one kind of ions being the basis for calculations and material simulations by choosing at least one component element of a chosen material directly from the Mendeléev Table, determining an oxidation state of atoms of the component element being selected in the chosen material to define their electron configuration, for selected at least one kind of ions of the component element, after determining values of quantum numbers of an orbital magnetic moment L, answering a question whether Crystal Electric Field coefficients are known and, in case when Crystal Electric Field coefficients are known, inputting Crystal Electric Field coefficients defined by Stevens coefficients having a form of B m n or, in case when Crystal Electric Field coefficients are not known, after selecting a method for finding values of Crystal Electric Field coefficients, carrying out (520, 530, 540) calculations of Stevens coefficients with the form B m n and inputting Crystal Electric Field coefficients defined by Stevens coefficients having the form of B m n, starting calculations with predefined parameters or, after selecting a calculation method, carrying out calculations of a spin magnetic moment S and orbital magnetic moment L when an |L,S,L z,S z > basis is chosen according to a chosen calculation space or a total magnetic moment J corresponding to a ground state of the selected ions when an |L,S,J,J z > basis is chosen for finding a complete set of Crystal Electric Field coefficients, defined by Stevens coefficients having the form of B m n, expressed in energy units and defining an immediate charge environment of the selected ions in a crystal lattice by calculation of Stevens coefficients having the form of B m n, based on the Stevens coefficients having the form of B m n, generating a total energy operator (1410, 1420, 1430, 1440, 1510, 1520, 1530, 1540), called a Hamiltonian matrix containing matrix components being elements of Stevens operators multiplied by the defined Stevens coefficients B m n (H CEF =∑B m n O m n), (x, y, z) or (x, z) components of operators of magnetic field potential, projection operators of orbital magnetic moment, spin magnetic moment and total magnetic moment, and components of operators of the spin-orbit coupling, after carrying out operations on the matrix, creating a model of an ideal material containing the selected ions, the selected ions being spatially oriented identically and not interacting with each other, but interacting with external magnetic and electric fields, with a calculated structure of energy states together with their spectral properties, and being subjected to classical Boltzmann statistics, and having the directional (x, y, z) or (x, z) components of magnetic properties calculated, based on the model of the ideal material, defining calorimetric, electron and magnetic properties in a form of temperature dependencies of material containing ions in the defined environment of the Crystal Electric Field, and verifying the properties of the ideal material with properties of a real material, whether the properties of the material obtained from calculations correspond to the properties of the material being searched for.