material_id large_stringlengths 12 12 | formula large_stringlengths 1 22 | energy float64 -1,788.46 -0.03 | e_above_hull float64 0 5.55 | band_gap float64 0 9.37 | total_mag float64 -117.59 383 | n_sites uint32 1 256 | structure large_stringlengths 515 68.9k |
|---|---|---|---|---|---|---|---|
agm004629402 | Pr2Nd3Y6Sc | -68.704037 | 0.032843 | 0.0078 | 0.000006 | 12 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.2307936, -0.00075781, 0.00317187], [-3.11453665, 5.39652211, 0.00317187], [-1.04237485, -1.80486048, 11.70328373]], "pbc": [true, true, true], "a": 6.230794453425362, "b": 6.23079445084424, "c": 11.887426834477724, "alpha": 95.00067719631551, "beta": 95.00067718681419, "gamma": 119.99780978065522, "volume": 393.5621371185466}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.33382359, 0.66617641, 0.0], "xyz": [0.005155043790597501, 3.5947827508706878, 0.0031718700000000002], "properties": {"magmom": -0.0, "charge": 8.903, "forces": [-0.00208351, 0.00120331, 0.0]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.66617641, 0.33382359, 0.0], "xyz": [3.111101906209403, 1.8009815491293129, 0.0031718700000000002], "properties": {"magmom": -0.0, "charge": 8.903, "forces": [0.00208351, -0.00120331, 0.0]}, "label": "Pr"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.16679779, 0.83320221, 0.5], "xyz": [-2.0769436424798524, 3.5938375073326236, 5.8548137350000005], "properties": {"magmom": 0.0, "charge": 8.939, "forces": [-0.00098218, 0.00056725, 0.0]}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.83320221, 0.16679779, 0.5], "xyz": [4.150825742479853, -0.002933687332623225, 5.8548137350000005], "properties": {"magmom": 0.0, "charge": 8.939, "forces": [0.00098218, -0.00056725, 0.0]}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.0369410500000003, 1.7954519100000002, 5.8548137350000005], "properties": {"magmom": 0.0, "charge": 8.94, "forces": [0.0, 0.0, 0.0]}, "label": "Nd"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.91807556, 0.58792687, 0.75247984], "xyz": [3.1048534790816067, 1.8139435009652491, 8.811261912552649], "properties": {"magmom": -0.0, "charge": 9.066, "forces": [-0.00124292, -0.00213419, 0.00023624]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.75195497, 0.75195497, 0.2481451], "xyz": [2.084624689958807, 3.609504498037923, 2.908882718330611], "properties": {"magmom": -0.0, "charge": 9.067, "forces": [0.0016012, 0.00277246, -0.00343282]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.08192444, 0.41207313, 0.24752016], "xyz": [-1.0309713790816064, 1.7769603190347514, 2.898365557447353], "properties": {"magmom": -0.0, "charge": 9.066, "forces": [0.00124292, 0.00213419, -0.00023624]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.58792687, 0.91807556, 0.75247984], "xyz": [0.01950493942673422, 3.595848396116554, 8.811261912552649], "properties": {"magmom": -0.0, "charge": 9.066, "forces": [-0.0012274, -0.00214315, 0.00023624]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.24804503, 0.24804503, 0.7518549], "xyz": [-0.010742589958806505, -0.01860067803792298, 8.80074475166939], "properties": {"magmom": -0.0, "charge": 9.067, "forces": [-0.0016012, -0.00277246, 0.00343282]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.41207313, 0.08192444, 0.24752016], "xyz": [2.054377160573266, -0.0049445761165536626, 2.898365557447353], "properties": {"magmom": -0.0, "charge": 9.066, "forces": [0.0012274, 0.00214315, -0.00023624]}, "label": "Y"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 9.275, "forces": [0.0, 0.0, 0.0]}, "label": "Sc"}]} |
agm049041954 | NaPmS2 | -86.234112 | 0.000912 | 2.0199 | 0.000001 | 16 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 5.79615702, 5.79615702], [5.79615702, 0.0, 5.79615702], [5.79615702, 5.79615702, 0.0]], "pbc": [true, true, true], "a": 8.197003867328023, "b": 8.197003867328023, "c": 8.197003867328023, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 389.44884674692565}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.125, 0.125, 0.625], "xyz": [4.347117765, 4.347117765, 1.449039255], "properties": {"magmom": -0.0, "charge": 6.019, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.625, 0.125, 0.125], "xyz": [1.449039255, 4.347117765, 4.347117765], "properties": {"magmom": -0.0, "charge": 6.019, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.125, 0.125, 0.125], "xyz": [1.449039255, 1.449039255, 1.449039255], "properties": {"magmom": -0.0, "charge": 6.019, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.125, 0.625, 0.125], "xyz": [4.347117765, 1.449039255, 4.347117765], "properties": {"magmom": -0.0, "charge": 6.019, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.625, 0.625, 0.125], "xyz": [4.347117765, 4.347117765, 7.245196275], "properties": {"magmom": -0.0, "charge": 8.913, "forces": [0.0, 0.0, 0.0]}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.125, 0.625, 0.625], "xyz": [7.245196275, 4.347117765, 4.347117765], "properties": {"magmom": -0.0, "charge": 8.913, "forces": [0.0, 0.0, 0.0]}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.625, 0.625, 0.625], "xyz": [7.245196275, 7.245196275, 7.245196275], "properties": {"magmom": -0.0, "charge": 8.913, "forces": [0.0, 0.0, 0.0]}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.625, 0.125, 0.625], "xyz": [4.347117765, 7.245196275, 4.347117765], "properties": {"magmom": -0.0, "charge": 8.913, "forces": [0.0, 0.0, 0.0]}, "label": "Pm"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.38088591, 0.38088591, 0.38088591], "xyz": [4.4153490821311765, 4.4153490821311765, 4.4153490821311765], "properties": {"magmom": 0.0, "charge": 3.772, "forces": [0.00075353, 0.00075353, 0.00075353]}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.38088591, 0.85734227, 0.38088591], "xyz": [7.176964957868823, 4.4153490821311765, 7.176964957868823], "properties": {"magmom": 0.0, "charge": 3.772, "forces": [-0.00075353, 0.00075353, -0.00075353]}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.86911409, 0.39265773, 0.86911409], "xyz": [7.313427592131176, 10.075043467868824, 7.313427592131176], "properties": {"magmom": 0.0, "charge": 3.772, "forces": [0.00075353, -0.00075353, 0.00075353]}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.86911409, 0.86911409, 0.86911409], "xyz": [10.075043467868824, 10.075043467868824, 10.075043467868824], "properties": {"magmom": 0.0, "charge": 3.772, "forces": [-0.00075353, -0.00075353, -0.00075353]}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.85734227, 0.38088591, 0.38088591], "xyz": [4.4153490821311765, 7.176964957868823, 7.176964957868823], "properties": {"magmom": 0.0, "charge": 3.772, "forces": [0.00075353, -0.00075353, -0.00075353]}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.38088591, 0.38088591, 0.85734227], "xyz": [7.176964957868823, 7.176964957868823, 4.4153490821311765], "properties": {"magmom": 0.0, "charge": 3.772, "forces": [-0.00075353, -0.00075353, 0.00075353]}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.86911409, 0.86911409, 0.39265773], "xyz": [7.313427592131176, 7.313427592131176, 10.075043467868824], "properties": {"magmom": 0.0, "charge": 3.772, "forces": [0.00075353, 0.00075353, -0.00075353]}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.39265773, 0.86911409, 0.86911409], "xyz": [10.075043467868824, 7.313427592131176, 7.313427592131176], "properties": {"magmom": 0.0, "charge": 3.772, "forces": [-0.00075353, 0.00075353, 0.00075353]}, "label": "S"}]} |
agm003233864 | Ca2W3O8 | -191.118246 | 0.085864 | 2.7938 | 12.000001 | 26 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.52957327, -0.0, 0.0], [-3.26478764, 5.65477646, 0.0], [0.0, 0.0, 10.27704057]], "pbc": [true, true, true], "a": 6.52957327, "b": 6.529573887082288, "c": 10.27704057, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000705671603, "volume": 379.46201797799756}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.666667, 0.333334, 0.0303753], "xyz": [3.2647862999993307, 1.88492925651764, 0.31216819042592103], "properties": {"magmom": 0.007, "charge": 8.15, "forces": [0.0, -0.0, -0.00146587]}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.333333, 0.666666, 0.5303763], "xyz": [-6.699993300354786e-07, 3.76984720348236, 5.450698752466492], "properties": {"magmom": 0.007, "charge": 8.15, "forces": [0.0, -0.0, -0.00146587]}, "label": "Ca"}, {"species": [{"element": "Ca", 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{"species": [{"element": "O", "occu": 1}], "abc": [0.666667, 0.333334, 0.63724442], "xyz": [3.2647862999993307, 1.88492925651764, 6.54898675734612], "properties": {"magmom": 0.049, "charge": 5.033, "forces": [-0.0, 0.0, 7.558e-05]}, "label": "O"}]} |
agm002448606 | OsI3Cl | -9.192921 | 1.803228 | 0 | 5.228093 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.7199879, 0.0, 0.0], [0.0, 5.7199879, 0.0], [0.0, 0.0, 5.7199879]], "pbc": [true, true, true], "a": 5.7199879, "b": 5.7199879, "c": 5.7199879, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 187.14806032459234}, "properties": {}, "sites": [{"species": [{"element": "I", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.85999395, 0.0], "properties": {"magmom": 0.204, "charge": 4.199, "forces": [0.0, 0.0, 0.0]}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.85999395], "properties": {"magmom": 0.148, "charge": 3.866, "forces": [0.0, 0.0, 0.0]}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.85999395, 0.0, 0.0], "properties": {"magmom": 0.126, "charge": 4.519, "forces": [0.0, 0.0, 0.0]}, "label": "I"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.85999395, 2.85999395, 2.85999395], "properties": {"magmom": 3.76, "charge": 11.775, "forces": [0.0, 0.0, 0.0]}, "label": "Os"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.032, "charge": 4.95, "forces": [0.0, 0.0, 0.0]}, "label": "Cl"}]} |
agm001465624 | HfZr2SeN | -35.258794 | 2.0038 | 0 | 0.107774 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.1952518, 0.0, 0.0], [0.0, 3.86263683, 0.0], [0.0, 0.0, 5.1952518]], "pbc": [true, true, true], "a": 5.1952518, "b": 3.86263683, "c": 5.1952518, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 104.25504501706438}, "properties": {}, "sites": [{"species": [{"element": "Hf", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.5976259, 1.931318415, 2.5976259], "properties": {"magmom": 0.023, "charge": 8.053, "forces": [0.0, 0.0, 0.0]}, "label": "Hf"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 4.016, "forces": [0.0, 0.0, 0.0]}, "label": "Se"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.5976259], "properties": {"magmom": 0.015, "charge": 9.963, "forces": [0.0, 0.0, 0.0]}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.5976259, 0.0, 0.0], "properties": {"magmom": 0.031, "charge": 9.928, "forces": [0.0, 0.0, 0.0]}, "label": "Zr"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 1.931318415, 0.0], "properties": {"magmom": -0.001, "charge": 3.563, "forces": [0.0, 0.0, 0.0]}, "label": "N"}]} |
agm003310069 | Pm2Y3Hg2 | -31.160635 | 0.086821 | 0 | -0.000003 | 7 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.43874817, 0.00048303, 0.00012549], [-2.71896538, 4.69888667, -0.35601273], [-3.458e-05, -2.52228655, 8.2239118]], "pbc": [true, true, true], "a": 5.438748192897339, "b": 5.4405012396896195, "c": 8.602014574254447, "alpha": 108.4096992293865, "beta": 90.00045851290703, "gamma": 119.97939782173223, "volume": 205.2986437524258}, "properties": {}, "sites": [{"species": [{"element": "Pm", "occu": 1}], "abc": [0.92382556, 0.84743679, 0.27120142], "xyz": [2.7202939019557912, 3.2984079776519355, 1.9287542038739438], "properties": {"magmom": 0.0, "charge": 8.998, "forces": [0.00081, 0.00323357, 0.00049556]}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.07617444, 0.15256321, 0.72879858], "xyz": [-0.0005456919557914768, -1.121324827651935, 5.939270356126056], "properties": {"magmom": 0.0, "charge": 8.998, "forces": [-0.00081, -0.00323357, -0.00049556]}, "label": "Pm"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.719374085, 0.000241515, 6.2745e-05], "properties": {"magmom": 0.0, "charge": 8.914, "forces": [0.0, -0.0, 0.0]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.65767392, 0.31524906, 0.47272378], "xyz": [2.7197552018508713, 0.28929244983844904, 3.7754885255022907], "properties": {"magmom": -0.0, "charge": 9.183, "forces": [-3.8e-06, -0.00097739, 0.00328109]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.34232608, 0.68475094, 0.52727622], "xyz": [-6.991850871554069e-06, 1.8877907001615517, 4.092536034497709], "properties": {"magmom": -0.0, "charge": 9.183, "forces": [3.8e-06, 0.00097739, -0.00328109]}, "label": "Y"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.78573067, 0.57142345, 0.8564383], "xyz": [2.719681050068799, 0.5252507586210772, 6.8399376202632], "properties": {"magmom": -0.0, "charge": 10.539, "forces": [-0.00032103, -0.00028742, 0.00024903]}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.21426933, 0.42857655, 0.1435617], "xyz": [6.715993120109151e-05, 1.6518323913789235, 1.0280869397368], "properties": {"magmom": -0.0, "charge": 10.539, "forces": [0.00032103, 0.00028742, -0.00024903]}, "label": "Hg"}]} |
agm001551640 | HfCrPdF2 | -32.650711 | 0.910817 | 0 | 4.429872 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.01437853, 0.0, 0.0], [0.0, 5.97639901, 0.0], [0.0, 0.0, 4.01437853]], "pbc": [true, true, true], "a": 4.01437853, "b": 5.97639901, "c": 4.01437853, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 96.31107439308899}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.988199505, 0.0], "properties": {"magmom": 4.093, "charge": 10.602, "forces": [0.0, 0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.044, "charge": 8.212, "forces": [0.0, 0.0, 0.0]}, "label": "Hf"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.007189265, 2.988199505, 2.007189265], "properties": {"magmom": -0.047, "charge": 8.542, "forces": [0.0, 0.0, 0.0]}, "label": "Pd"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.007189265], "properties": {"magmom": 0.005, "charge": 6.236, "forces": [0.0, 0.0, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.007189265, 0.0, 0.0], "properties": {"magmom": 0.003, "charge": 6.072, "forces": [0.0, 0.0, 0.0]}, "label": "F"}]} |
agm001512479 | NaBe2VTe | -13.188743 | 2.032943 | 0 | 0.08401 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.73327303, 0.0, 0.0], [0.0, 5.32491865, 0.0], [0.0, 0.0, 4.73327303]], "pbc": [true, true, true], "a": 4.73327303, "b": 5.32491865, "c": 4.73327303, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 119.29880423988222}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.662459325, 0.0], "properties": {"magmom": 0.012, "charge": 6.09, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.012, "charge": 3.573, "forces": [0.0, 0.0, 0.0]}, "label": "Te"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.366636515], "properties": {"magmom": 0.007, "charge": 2.734, "forces": [0.0, 0.0, 0.0]}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.366636515, 0.0, 0.0], "properties": {"magmom": -0.007, "charge": 2.616, "forces": [0.0, 0.0, 0.0]}, "label": "Be"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.366636515, 2.662459325, 2.366636515], "properties": {"magmom": 0.047, "charge": 9.192, "forces": [0.0, 0.0, 0.0]}, "label": "V"}]} |
agm006190798 | Li2(TiH3)3 | -58.789846 | 0.363074 | 0 | 0.019662 | 14 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.38030591, -9e-08, 0.0], [-2.19015361, 3.79345716, -0.0], [0.0, -0.0, 5.3475317]], "pbc": [true, true, true], "a": 4.380305910000001, "b": 4.380307073727971, "c": 5.3475317, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000228186316, "volume": 88.85727450447071}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.333333, 0.666667, 0.8219838], "xyz": [-2.6268198401764145e-06, 2.52897267448575, 4.395584427386461], "properties": {"magmom": 0.0, "charge": 2.768, "forces": [-0.0, 0.0, -0.01459007]}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.666667, 0.333333, 0.1780162], "xyz": [2.19015492681984, 1.26448439551425, 0.9519472726135401], "properties": {"magmom": 0.0, "charge": 2.768, "forces": [0.0, -0.0, 0.01459007]}, "label": "Li"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.333333, 0.666667, 0.3426573], "xyz": [-2.6268198401764145e-06, 2.52897267448575, 1.8323707739864101], "properties": {"magmom": 0.002, "charge": 8.532, "forces": [-0.0, -0.0, 0.00155387]}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.012, "charge": 8.518, "forces": [-0.0, -0.0, 0.0]}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.666667, 0.333333, 0.6573427], "xyz": [2.19015492681984, 1.26448439551425, 3.5151609260135896], "properties": {"magmom": 0.002, "charge": 8.532, "forces": [-0.0, 0.0, -0.00155387]}, "label": "Ti"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.84638282, 0.69276564, 0.35047551], "xyz": [2.1901525012385057, 2.6279767010855286, 1.874178899798667], "properties": {"magmom": -0.0, "charge": 0.531, "forces": [0.0, -0.01000761, -0.0106354]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.84638282, 0.15361718, 0.35047551], "xyz": [3.370970447233446, 0.582740115195555, 1.874178899798667], "properties": {"magmom": -0.0, "charge": 0.531, "forces": [-0.00866685, 0.00500381, -0.0106354]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.190152955, -4.5e-08, 0.0], "properties": {"magmom": -0.0, "charge": 0.564, "forces": [-0.0, 0.0, 0.0]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.15361718, 0.84638282, 0.64952449], "xyz": [-1.1808181472334462, 3.210716954804445, 3.4733528002013334], "properties": {"magmom": -0.0, "charge": 0.531, "forces": [0.00866685, -0.00500381, 0.0106354]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.69276564, 0.84638282, 0.64952449], "xyz": [1.1808170384719519, 3.2107169062810836, 3.4733528002013334], "properties": {"magmom": -0.0, "charge": 0.531, "forces": [-0.00866684, -0.00500381, 0.0106354]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.30723436, 0.15361718, 0.35047551], "xyz": [1.0093352615280478, 0.5827401637189163, 1.874178899798667], "properties": {"magmom": -0.0, "charge": 0.531, "forces": [0.00866684, 0.00500381, -0.0106354]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.15361718, 0.30723436, 0.64952449], "xyz": [-2.0123850576959566e-07, 1.1654803689144713, 3.4733528002013334], "properties": {"magmom": -0.0, "charge": 0.531, "forces": [-0.0, 0.01000761, 0.0106354]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.095076805, 1.89672858, 0.0], "properties": {"magmom": -0.0, "charge": 0.564, "forces": [-0.0, 0.0, 0.0]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.09507615, 1.896728535, 0.0], "properties": {"magmom": -0.0, "charge": 0.564, "forces": [-0.0, 0.0, 0.0]}, "label": "H"}]} |
agm058133698 | CsNa2ThI6 | -32.231561 | 0.104863 | 0.035 | 1.026317 | 10 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.62010871, -4.02356396, -0.04229257], [9.62010871, 4.02356396, -0.04229257], [7.9670358, -0.0, 6.72782934]], "pbc": [true, true, true], "a": 10.42772013404205, "b": 10.42772013404205, "c": 10.42772012794007, "alpha": 45.39337412612586, "beta": 45.39337412612586, "gamma": 45.39337414858877, "volume": 523.5412824315379}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [13.60362661, 0.0, 3.3216221000000004], "properties": {"magmom": 0.002, "charge": 6.561, "forces": [-0.0, 0.0, 0.0]}, "label": "Cs"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.33064957, 0.33064957, 0.33064957], "xyz": [8.996066578074116, -1.8254601418601625e-17, 2.196585838134994], "properties": {"magmom": 0.003, "charge": 6.011, "forces": [-0.00431334, -0.0, -0.00105319]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.66935043, 0.66935043, 0.66935043], "xyz": [18.211186641925885, 1.956266396576892e-17, 4.446658361865007], "properties": {"magmom": 0.003, "charge": 6.011, "forces": [0.00431334, 0.0, 0.00105319]}, "label": "Na"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.577, "charge": 9.229, "forces": [-0.0, 0.0, 0.0]}, "label": "Th"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.38597433, 0.73966133, 0.06716766], "xyz": [11.363864568874828, 1.42308226632052, 0.40428652870209825], "properties": {"magmom": -0.004, "charge": 4.336, "forces": [-0.00065408, 5.15e-06, 0.00205468]}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.61402567, 0.26033867, 0.93283234], "xyz": [15.843388651125174, -1.42308226632052, 6.238957671297903], "properties": {"magmom": -0.004, "charge": 4.336, "forces": [0.00065408, -5.15e-06, -0.00205468]}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.93283234, 0.61402567, 0.26033867], "xyz": [16.955069719148653, -1.2827390276196133, 1.6860935416945921], "properties": {"magmom": -0.004, "charge": 4.336, "forces": [-0.00011027, 0.00186556, 0.00107568]}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.26033867, 0.93283234, 0.61402567], "xyz": [16.370399320829485, 2.7058212939401334, 4.080597649676762], "properties": {"magmom": -0.004, "charge": 4.336, "forces": [-0.00011238, -0.00186041, 0.00108434]}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.73966133, 0.06716766, 0.38597433], "xyz": [10.836853899170517, -2.705821293940133, 2.562646550323238], "properties": {"magmom": -0.004, "charge": 4.336, "forces": [0.00011238, 0.00186041, -0.00108434]}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.06716766, 0.38597433, 0.73966133], "xyz": [10.252183500851347, 1.282739027619613, 4.957150658305408], "properties": {"magmom": -0.004, "charge": 4.336, "forces": [0.00011027, -0.00186556, -0.00107568]}, "label": "I"}]} |
agm005088446 | CrInPbF6 | -92.830471 | 0.06118 | 1.9461 | 5.923126 | 18 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.14462577, 0.0, 0.0], [-3.07231289, 5.32140202, 0.0], [0.0, 0.0, 9.52946384]], "pbc": [true, true, true], "a": 6.14462577, "b": 6.144625778069828, "c": 9.52946384, "alpha": 90.0, "beta": 90.0, "gamma": 120.0000000103911, "volume": 311.5946372009086}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.33333333, 0.66666667, 0.25], "xyz": [-3.405646243244464e-08, 3.5476013644046733, 2.38236596], "properties": {"magmom": 2.945, "charge": 10.372, "forces": [-0.0, -0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.66666667, 0.33333333, 0.75], "xyz": [3.0723129140564622, 1.7738006555953265, 7.1470978800000005], "properties": {"magmom": 2.945, "charge": 10.372, "forces": [-0.0, -0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.66666667, 0.33333333, 0.25], "xyz": [3.0723129140564622, 1.7738006555953265, 2.38236596], "properties": {"magmom": -0.023, "charge": 11.202, "forces": [-0.0, -0.0, 0.0]}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.33333333, 0.66666667, 0.75], "xyz": [-3.405646243244464e-08, 3.5476013644046733, 7.1470978800000005], "properties": {"magmom": -0.023, "charge": 11.202, "forces": [-0.0, -0.0, 0.0]}, "label": "In"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.002, "charge": 11.655, "forces": [-0.0, -0.0, 0.0]}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.76473192], "properties": {"magmom": -0.002, "charge": 11.655, "forces": [-0.0, -0.0, 0.0]}, "label": "Pb"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.60772147, 0.69335837, 0.13130655], "xyz": [1.6040071480038929, 3.689638630701907, 1.2512810201801519], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [0.00312599, 8.403e-05, -0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0856369, 0.39227753, 0.13130655], "xyz": [-0.6789926092734486, 2.0874664405426104, 1.2512810201801519], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [-0.00149022, -0.00274921, -0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.39227853, 0.0856379, 0.63130655], "xyz": [2.147298340413187, 0.455713694048558, 6.016012940180152], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [-0.00163577, -0.00266517, -0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.9143631, 0.60772247, 0.86869345], "xyz": [3.7513054892734488, 3.2339355794573894, 8.278182819819849], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [0.00149022, 0.00274921, 0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.30664063, 0.39227753, 0.36869345], "xyz": [0.6789926053506737, 2.0874664405426104, 3.5134508998198477], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [0.00149022, -0.00274921, 0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0856369, 0.69335837, 0.36869345], "xyz": [-1.6040071549374764, 3.689638630701907, 3.5134508998198477], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [-0.00312599, 8.403e-05, 0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.69335937, 0.0856379, 0.86869345], "xyz": [3.997327428730434, 0.455713694048558, 8.278182819819849], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [0.00163577, -0.00266517, 0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.60772147, 0.9143621, 0.36869345], "xyz": [0.9250145395868132, 4.865688325951441, 3.5134508998198477], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [0.00163577, 0.00266517, 0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.9143631, 0.30664163, 0.63130655], "xyz": [4.6763200349374765, 1.6317633892980925, 6.016012940180152], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [0.00312599, -8.403e-05, -0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.30664063, 0.9143621, 0.13130655], "xyz": [-0.9250145487304335, 4.865688325951441, 1.2512810201801519], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [-0.00163577, 0.00266517, -0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.69335937, 0.60772247, 0.63130655], "xyz": [2.3933202746493265, 3.2339355794573894, 6.016012940180152], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [-0.00149022, 0.00274921, -0.00439376]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.39227853, 0.30664163, 0.86869345], "xyz": [1.4683057319961073, 1.6317633892980925, 8.278182819819849], "properties": {"magmom": -0.005, "charge": 6.08, "forces": [-0.00312599, -8.403e-05, 0.00439376]}, "label": "F"}]} |
agm002521613 | Mg3BiRh | -11.614506 | 1.213884 | 0 | -0.000236 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.3053616, 0.0, 0.0], [0.0, 5.3053616, 0.0], [0.0, 0.0, 5.3053616]], "pbc": [true, true, true], "a": 5.3053616, "b": 5.3053616, "c": 5.3053616, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 149.32927925952615}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.6526808, 0.0], "properties": {"magmom": 0.0, "charge": 6.259, "forces": [0.0, 0.0, 0.0]}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.6526808], "properties": {"magmom": 0.0, "charge": 6.278, "forces": [0.0, 0.0, 0.0]}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.6526808, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 6.253, "forces": [0.0, 0.0, 0.0]}, "label": "Mg"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.6526808, 2.6526808, 2.6526808], "properties": {"magmom": -0.003, "charge": 13.195, "forces": [0.0, 0.0, 0.0]}, "label": "Rh"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.001, "charge": 4.49, "forces": [0.0, 0.0, 0.0]}, "label": "Bi"}]} |
agm001504377 | Cr2CoSnF | -25.455482 | 0.97786 | 0.0037 | 9.394207 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.42932989, 0.0, 0.0], [0.0, 4.31707823, 0.0], [0.0, 0.0, 4.42932989]], "pbc": [true, true, true], "a": 4.42932989, "b": 4.31707823, "c": 4.42932989, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 84.69659924728644}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.214664945], "properties": {"magmom": 4.306, "charge": 10.747, "forces": [0.0, 0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.214664945, 0.0, 0.0], "properties": {"magmom": 4.037, "charge": 10.512, "forces": [0.0, 0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.158539115, 0.0], "properties": {"magmom": 0.671, "charge": 7.965, "forces": [0.0, 0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.214664945, 2.158539115, 2.214664945], "properties": {"magmom": -0.163, "charge": 12.24, "forces": [0.0, 0.0, 0.0]}, "label": "Sn"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.027, "charge": 6.096, "forces": [0.0, 0.0, 0.0]}, "label": "F"}]} |
agm001273055 | CeMgBi | -12.406194 | 0.194642 | 0 | 1.005687 | 3 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.13060473, 0.0, -0.0], [0.0, 4.90618015, -0.0], [-0.0, -2.45309007, 4.24887665]], "pbc": [true, true, true], "a": 4.13060473, "b": 4.90618015, "c": 4.906180151446523, "alpha": 119.99999992282225, "beta": 90.0, "gamma": 90.0, "volume": 86.10557122950344}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.16583337, 0.66666667, 0.33333333], "xyz": [0.6849921025138401, 2.4530901011975677, 1.4162922025037443], "properties": {"magmom": 0.002, "charge": 6.319, "forces": [0.00030737, 0.0, -0.0]}, "label": "Mg"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.1673717, 0.0, 0.0], "xyz": [0.6913463356881411, 0.0, 0.0], "properties": {"magmom": -0.029, "charge": 4.093, "forces": [-0.00034106, -0.0, 0.0]}, "label": "Bi"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.66679494, 0.33333333, 0.66666667], "xyz": [2.754266333104066, -2.119756753880022e-08, 2.8325844474962554], "properties": {"magmom": 0.916, "charge": 9.249, "forces": [3.368e-05, 0.0, -0.0]}, "label": "Ce"}]} |
agm002544204 | Na3TaOs | -13.431854 | 2.840035 | 0 | 7.87008 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.78824705, 0.0, 0.0], [0.0, 5.78824705, 0.0], [0.0, 0.0, 5.78824705]], "pbc": [true, true, true], "a": 5.78824705, "b": 5.78824705, "c": 5.78824705, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 193.92829415644988}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.894123525, 0.0], "properties": {"magmom": 0.04, "charge": 6.063, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.894123525], "properties": {"magmom": 0.032, "charge": 6.062, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.894123525, 0.0, 0.0], "properties": {"magmom": 0.053, "charge": 6.059, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.894123525, 2.894123525, 2.894123525], "properties": {"magmom": 2.679, "charge": 11.992, "forces": [0.0, 0.0, 0.0]}, "label": "Os"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 2.585, "charge": 8.855, "forces": [0.0, 0.0, 0.0]}, "label": "Ta"}]} |
agm001640794 | Zr2TcMoH | -42.557905 | 0.178992 | 0 | 0.000002 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.66790037, 0.0, 0.0], [0.0, 4.66790037, 0.0], [0.0, 0.0, 3.49957122]], "pbc": [true, true, true], "a": 4.66790037, "b": 4.66790037, "c": 3.49957122, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 76.25318571143836}, "properties": {}, "sites": [{"species": [{"element": "H", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 0.625, "forces": [0.0, 0.0, 0.0]}, "label": "H"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 1.74978561], "properties": {"magmom": 0.0, "charge": 10.823, "forces": [0.0, 0.0, 0.0]}, "label": "Mo"}, {"species": [{"element": "Tc", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.333950185, 2.333950185, 1.74978561], "properties": {"magmom": 0.0, "charge": 11.343, "forces": [0.0, 0.0, 0.0]}, "label": "Tc"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.333950185, 0.0], "properties": {"magmom": -0.0, "charge": 10.099, "forces": [0.0, 0.0, 0.0]}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.333950185, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 10.099, "forces": [0.0, 0.0, 0.0]}, "label": "Zr"}]} |
agm001535174 | NbTlMo2H | -27.114632 | 2.190409 | 0 | 2.575113 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.79491606, 0.0, 0.0], [0.0, 5.6427097, 0.0], [0.0, 0.0, 4.79491606]], "pbc": [true, true, true], "a": 4.79491606, "b": 5.6427097, "c": 4.79491606, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 129.73278023548986}, "properties": {}, "sites": [{"species": [{"element": "H", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.39745803, 2.82135485, 2.39745803], "properties": {"magmom": -0.189, "charge": 0.377, "forces": [0.0, 0.0, 0.0]}, "label": "H"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.82135485, 0.0], "properties": {"magmom": 0.001, "charge": 11.205, "forces": [0.0, 0.0, 0.0]}, "label": "Tl"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.39745803], "properties": {"magmom": 1.162, "charge": 10.364, "forces": [0.0, 0.0, 0.0]}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.39745803, 0.0, 0.0], "properties": {"magmom": 1.694, "charge": 10.618, "forces": [0.0, 0.0, 0.0]}, "label": "Mo"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.417, "charge": 10.434, "forces": [0.0, 0.0, 0.0]}, "label": "Nb"}]} |
agm002447658 | CoAs3Cl | -15.652495 | 1.871761 | 0 | 2.057167 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.80282529, 0.0, 0.0], [0.0, 4.80282529, 0.0], [0.0, 0.0, 4.80282529]], "pbc": [true, true, true], "a": 4.80282529, "b": 4.80282529, "c": 4.80282529, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 110.78739901194785}, "properties": {}, "sites": [{"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.401412645, 0.0], "properties": {"magmom": -0.003, "charge": 2.453, "forces": [0.0, 0.0, 0.0]}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.401412645], "properties": {"magmom": -0.004, "charge": 2.559, "forces": [0.0, 0.0, 0.0]}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.401412645, 0.0, 0.0], "properties": {"magmom": 0.015, "charge": 2.796, "forces": [0.0, 0.0, 0.0]}, "label": "As"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.401412645, 2.401412645, 2.401412645], "properties": {"magmom": 2.081, "charge": 7.533, "forces": [0.0, 0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.018, "charge": 5.035, "forces": [0.0, 0.0, 0.0]}, "label": "Cl"}]} |
agm002746157 | TiOsPb2 | -24.092251 | 0.967304 | 0.0359 | -0.000144 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.41058702, 3.41058702], [3.41058702, 0.0, 3.41058702], [3.41058702, 3.41058702, 0.0]], "pbc": [true, true, true], "a": 4.823298419337639, "b": 4.823298419337639, "c": 4.823298419337639, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 79.3446046143387}, "properties": {}, "sites": [{"species": [{"element": "Pb", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.70529351, 1.70529351, 1.70529351], "properties": {"magmom": 0.0, "charge": 12.148, "forces": [0.0, 0.0, 0.0]}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.11588053, 5.11588053, 5.11588053], "properties": {"magmom": 0.0, "charge": 12.148, "forces": [-0.0, -0.0, -0.0]}, "label": "Pb"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.41058702, 3.41058702, 3.41058702], "properties": {"magmom": -0.0, "charge": 12.379, "forces": [-0.0, -0.0, -0.0]}, "label": "Os"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 8.451, "forces": [-0.0, -0.0, -0.0]}, "label": "Ti"}]} |
agm005086500 | CrSnPbF6 | -93.854806 | 0.150591 | 0.0536 | 8.000001 | 18 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.07396156, 0.0, 0.0], [-3.03698078, 5.26020501, 0.0], [0.0, 0.0, 9.71180605]], "pbc": [true, true, true], "a": 6.07396156, "b": 6.073961557774178, "c": 9.71180605, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000001212214, "volume": 310.29495201500447}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.66666667, 0.33333333, 0.25], "xyz": [3.0369808103698075, 1.7534016524659832, 2.4279515125], "properties": {"magmom": 3.787, "charge": 10.408, "forces": [-0.0, 0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.33333333, 0.66666667, 0.75], "xyz": [-3.0369808133397497e-08, 3.5068033575340167, 7.2838545375], "properties": {"magmom": 3.787, "charge": 10.408, "forces": [-0.0, 0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.027, "charge": 11.854, "forces": [-0.0, 0.0, 0.0]}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.855903025], "properties": {"magmom": 0.027, "charge": 11.854, "forces": [-0.0, 0.0, 0.0]}, "label": "Sn"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.33333333, 0.66666667, 0.25], "xyz": [-3.0369808133397497e-08, 3.5068033575340167, 2.4279515125], "properties": {"magmom": 0.013, "charge": 11.715, "forces": [-0.0, 0.0, 0.0]}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.66666667, 0.33333333, 0.75], "xyz": [3.0369808103698075, 1.7534016524659832, 7.2838545375], "properties": {"magmom": 0.013, "charge": 11.715, "forces": [-0.0, 0.0, 0.0]}, "label": "Pb"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.68158906, 0.63606701, 0.13225082], "xyz": [2.208222465994466, 3.34584287269772, 1.2843943137934608], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [-0.00257765, -0.00017962, -0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.95447795, 0.31840994, 0.13225082], "xyz": [4.8304575102266485, 1.6749015616217995, 1.2843943137934608], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [0.00113327, 0.00232213, -0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.31841094, 0.95447895, 0.63225082], "xyz": [-0.964718416221115, 5.02075495472954, 6.140297338793461], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [0.00144439, 0.0021425, -0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.04552205, 0.68159006, 0.86774918], "xyz": [-1.7934767302266488, 3.5853034483782005, 8.427411736206539], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [-0.00113327, -0.00232213, 0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.36393199, 0.31840994, 0.36774918], "xyz": [1.2435040497733514, 1.6749015616217995, 3.571508711206539], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [-0.00113327, 0.00232213, 0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.95447795, 0.63606701, 0.36774918], "xyz": [3.865739094005534, 3.34584287269772, 3.571508711206539], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [0.00257765, -0.00017962, 0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.63606801, 0.95447895, 0.86774918], "xyz": [0.9647184162211143, 5.02075495472954, 8.427411736206539], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [-0.00144439, 0.0021425, 0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.68158906, 0.04552105, 0.36774918], "xyz": [4.001699196221114, 0.2394500552704605, 3.571508711206539], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [-0.00144439, -0.0021425, 0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.04552205, 0.36393299, 0.63225082], "xyz": [-0.8287583140055342, 1.9143621373022799, 6.140297338793461], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [-0.00257765, 0.00017962, -0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.36393199, 0.04552105, 0.13225082], "xyz": [2.0722623637788855, 0.2394500552704605, 1.2843943137934608], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [0.00144439, -0.0021425, -0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.63606801, 0.68159006, 0.63225082], "xyz": [1.7934767302266486, 3.5853034483782005, 6.140297338793461], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [0.00113327, -0.00232213, -0.00173385]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.31841094, 0.36393299, 0.86774918], "xyz": [0.8287583140055339, 1.9143621373022799, 8.427411736206539], "properties": {"magmom": -0.005, "charge": 6.069, "forces": [0.00257765, 0.00017962, 0.00173385]}, "label": "F"}]} |
agm005446179 | ScIrAu4 | -28.35295 | 0.452445 | 0 | 0.000075 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.82120846, 3.82120846], [3.82120846, 0.0, 3.82120846], [3.82120846, 3.82120846, 0.0]], "pbc": [true, true, true], "a": 5.404004828786808, "b": 5.404004828786808, "c": 5.404004828786808, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 111.5917754655617}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 9.122, "forces": [0.0, 0.0, 0.0]}, "label": "Sc"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.73181269, 5.73181269, 5.73181269], "properties": {"magmom": 0.0, "charge": 7.771, "forces": [0.0, 0.0, 0.0]}, "label": "Ir"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.87439422, 0.37520193, 0.37520193], "xyz": [2.8674495782486558, 4.774967379963429, 4.774967379963429], "properties": {"magmom": -0.0, "charge": 9.745, "forces": [-1.213e-05, 1.213e-05, 1.213e-05]}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.37520193, 0.37520193, 0.87439422], "xyz": [4.774967379963429, 4.774967379963429, 2.8674495782486558], "properties": {"magmom": -0.0, "charge": 9.745, "forces": [1.213e-05, 1.213e-05, -1.213e-05]}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.37520193, 0.87439422, 0.37520193], "xyz": [4.774967379963429, 2.8674495782486558, 4.774967379963429], "properties": {"magmom": -0.0, "charge": 9.745, "forces": [1.213e-05, -1.213e-05, 1.213e-05]}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.37520193, 0.37520193, 0.37520193], "xyz": [2.8674495782486558, 2.8674495782486558, 2.8674495782486558], "properties": {"magmom": -0.0, "charge": 9.745, "forces": [-1.213e-05, -1.213e-05, -1.213e-05]}, "label": "Au"}]} |
agm006885586 | TlCuAgH6 | -26.749973 | 0.258422 | 0 | -0.000001 | 9 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.39009442, -4.13976498, 0.0], [2.39009442, 4.13976498, 0.0], [0.0, 0.0, 5.37429191]], "pbc": [true, true, true], "a": 4.780188848377178, "b": 4.780188848377178, "c": 5.37429191, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000011594304, "volume": 106.35110137948672}, "properties": {}, "sites": [{"species": [{"element": "Tl", "occu": 1}], "abc": [0.66666667, 0.33333333, 0.0], "xyz": [2.39009442, -1.3799216875984335, 0.0], "properties": {"magmom": 0.0, "charge": 11.11, "forces": [-0.0, 0.0, 0.0]}, "label": "Tl"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.33333333, 0.66666667, 0.5], "xyz": [2.39009442, 1.3799216875984333, 2.687145955], "properties": {"magmom": -0.0, "charge": 15.378, "forces": [-0.0, 0.0, 0.0]}, "label": "Cu"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.687145955], "properties": {"magmom": 0.0, "charge": 9.566, "forces": [-0.0, 0.0, 0.0]}, "label": "Ag"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.1095818, 0.74381843, 0.30748085], "xyz": [2.0397071277497165, 2.6255905899072176, 1.6524918446349237], "properties": {"magmom": -0.0, "charge": 0.513, "forces": [0.00405007, 0.0007653, 0.0007561]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.1095818, 0.36576337, 0.69251915], "xyz": [1.1361198383909514, 1.0605314920074185, 3.7218000653650765], "properties": {"magmom": -0.0, "charge": 0.513, "forces": [0.00136227, -0.00389011, -0.0007561]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.63423663, 0.74381843, 0.69251915], "xyz": [3.2936817093587654, 0.45364289808536423, 3.7218000653650765], "properties": {"magmom": -0.0, "charge": 0.513, "forces": [0.0026878, 0.00312481, -0.0007561]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.25618157, 0.8904182, 0.69251915], "xyz": [2.7404817122502836, 2.625590589907217, 3.7218000653650765], "properties": {"magmom": -0.0, "charge": 0.513, "forces": [-0.00405007, 0.0007653, -0.0007561]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.63423663, 0.8904182, 0.30748085], "xyz": [3.644069001609049, 1.060531492007419, 1.6524918446349237], "properties": {"magmom": -0.0, "charge": 0.513, "forces": [-0.00136227, -0.00389011, 0.0007561]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.25618157, 0.36576337, 0.30748085], "xyz": [1.486507130641235, 0.45364289808536373, 1.6524918446349237], "properties": {"magmom": -0.0, "charge": 0.513, "forces": [-0.0026878, 0.00312481, 0.0007561]}, "label": "H"}]} |
agm001462404 | TaP2OsI | -29.582224 | 1.764191 | 0.0253 | -0.000001 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.73640662, 0.0, 0.0], [0.0, 5.12762908, 0.0], [0.0, 0.0, 4.73640662]], "pbc": [true, true, true], "a": 4.73640662, "b": 5.12762908, "c": 4.73640662, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 115.0309114001548}, "properties": {}, "sites": [{"species": [{"element": "I", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.36820331, 2.56381454, 2.36820331], "properties": {"magmom": 0.0, "charge": 4.128, "forces": [0.0, 0.0, 0.0]}, "label": "I"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.36820331], "properties": {"magmom": -0.0, "charge": 2.447, "forces": [0.0, 0.0, 0.0]}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.36820331, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 2.451, "forces": [0.0, 0.0, 0.0]}, "label": "P"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.56381454, 0.0], "properties": {"magmom": -0.0, "charge": 12.275, "forces": [0.0, 0.0, 0.0]}, "label": "Os"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 9.157, "forces": [0.0, 0.0, 0.0]}, "label": "Ta"}]} |
agm001808635 | TaSbTe2Os | -26.886484 | 1.5497 | 0.0026 | 2.124181 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.26807548, 0.0, 0.0], [0.0, 5.26807548, 0.0], [0.0, 0.0, 4.93970313]], "pbc": [true, true, true], "a": 5.26807548, "b": 5.26807548, "c": 4.93970313, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 137.08970023902694}, "properties": {}, "sites": [{"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.469851565], "properties": {"magmom": -0.012, "charge": 2.448, "forces": [0.0, 0.0, 0.0]}, "label": "Sb"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.63403774, 0.0], "properties": {"magmom": -0.102, "charge": 3.324, "forces": [0.0, 0.0, 0.0]}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.63403774, 0.0, 0.0], "properties": {"magmom": -0.102, "charge": 3.324, "forces": [0.0, 0.0, 0.0]}, "label": "Te"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.124, "charge": 12.836, "forces": [0.0, 0.0, 0.0]}, "label": "Os"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.63403774, 2.63403774, 2.469851565], "properties": {"magmom": 1.687, "charge": 8.431, "forces": [0.0, 0.0, 0.0]}, "label": "Ta"}]} |
agm004256061 | FeAgAs | -14.960952 | 0.470121 | 0 | 2.970198 | 3 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.24119394, 0.0, 0.0], [2.12059697, 3.67298169, 0.0], [2.12059697, 1.22432723, 3.46292035]], "pbc": [true, true, true], "a": 4.24119394, "b": 4.2411939361751, "c": 4.241193938708389, "alpha": 59.99999999987019, "beta": 59.99999998992592, "gamma": 59.99999997016721, "volume": 53.944776500422925}, "properties": {}, "sites": [{"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.24119394, 2.44865446, 1.731460175], "properties": {"magmom": 0.05, "charge": 9.572, "forces": [-0.0, 0.0, -0.0]}, "label": "Ag"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.12059697, 1.22432723, 0.8657300875], "properties": {"magmom": -0.002, "charge": 2.789, "forces": [-0.0, 0.0, 0.0]}, "label": "As"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 2.793, "charge": 12.528, "forces": [0.0, -0.0, 0.0]}, "label": "Fe"}]} |
agm001019069 | PmYB | -36.243255 | 0.209477 | 0.0699 | 0.000353 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.66633074, -0.0742827, -0.43633657], [1.90480361, 6.2321082, -0.64710834], [-1.11852387, -0.37290227, 6.25788456]], "pbc": [true, true, true], "a": 3.6929512069492065, "b": 6.548755501076051, "c": 6.367987980282102, "alpha": 101.76644169273698, "beta": 106.81694309657846, "gamma": 73.66210780431256, "volume": 140.2015207778829}, "properties": {}, "sites": [{"species": [{"element": "B", "occu": 1}], "abc": [0.88677279, 0.04028795, 0.00643096], "xyz": [3.3207497897050486, 0.18280886684617784, -0.3727578607144557], "properties": {"magmom": -0.0, "charge": 1.753, "forces": [0.0004442, -9.017e-05, -0.00278006]}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.72675952, 0.09989601, 0.74688601], "xyz": [2.019413218882182, 0.29006159511173524, 4.292171132683635], "properties": {"magmom": -0.0, "charge": 1.763, "forces": [0.00042303, 0.00067056, 0.00240719]}, "label": "B"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.60950996, 0.87309937, 0.28479124], "xyz": [3.579202134641997, 5.2897743978140275, 0.9512493343162715], "properties": {"magmom": 0.0, "charge": 9.114, "forces": [-0.00119193, 0.0018075, -0.00411131]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.37835512, 0.80188136, 0.75164057], "xyz": [2.0738735972066924, 4.689017684433634, 4.019685626623318], "properties": {"magmom": -0.0, "charge": 9.157, "forces": [-0.00066547, -0.00181139, -0.00109445]}, "label": "Y"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.22396139, 0.36412191, 0.00449525], "xyz": [1.5096692129516063, 2.250934395436491, -0.3052181138944217], "properties": {"magmom": 0.0, "charge": 9.136, "forces": [0.00119333, -0.0011837, 0.00093422]}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.99275121, 0.2965834, 0.47779598], "xyz": [3.6702612007612267, 1.5964243932779383, 2.3648968365917633], "properties": {"magmom": 0.0, "charge": 9.13, "forces": [-0.00020317, 0.0006072, 0.00464441]}, "label": "Pm"}]} |
agm004817440 | Pm2YHfAs4 | -55.695486 | 0.006761 | 0 | -0 | 8 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.0905683, 0.0, 0.0], [0.0, 7.08854924, 0.13380678], [0.0, -2.46764681, 6.65725245]], "pbc": [true, true, true], "a": 4.0905683, "b": 7.089812027288068, "c": 7.099879644186524, "alpha": 109.25684146088115, "beta": 90.0, "gamma": 90.0, "volume": 194.38564501677112}, "properties": {}, "sites": [{"species": [{"element": "Pm", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.04528415, -1.233823405, 3.328626225], "properties": {"magmom": -0.0, "charge": 8.974, "forces": [-0.0, 0.0, 0.0]}, "label": "Pm"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.3104512149999996, 3.3955296149999996], "properties": {"magmom": 0.0, "charge": 9.07, "forces": [-0.0, 0.0, 0.0]}, "label": "Pm"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 9.12, "forces": [-0.0, 0.0, 0.0]}, "label": "Y"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.04528415, 3.54427462, 0.06690339], "properties": {"magmom": 0.0, "charge": 8.049, "forces": [-0.0, -0.0, 0.0]}, "label": "Hf"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.5, 0.25498028, 0.23558132], "xyz": [2.04528415, 1.2261087772153978, 1.6024424099745325], "properties": {"magmom": -0.0, "charge": 2.89, "forces": [0.0, 0.00325183, -0.00389967]}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.5, 0.74501972, 0.76441868], "xyz": [2.04528415, 3.3947936527846023, 5.188616820025468], "properties": {"magmom": -0.0, "charge": 2.89, "forces": [-0.0, -0.00325183, 0.00389967]}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.26567499, 0.77033115], "xyz": [0.0, -0.0176549564896241, 5.163838050587249], "properties": {"magmom": -0.0, "charge": 2.875, "forces": [-0.0, 0.00294649, 0.00683797]}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.73432501, 0.22966885], "xyz": [0.0, 4.638557386489624, 1.6272211794127502], "properties": {"magmom": -0.0, "charge": 2.875, "forces": [0.0, -0.00294649, -0.00683797]}, "label": "As"}]} |
agm005472352 | PPb4W | -25.204666 | 1.467147 | 0 | 2.753095 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 4.40519603, 4.40519603], [4.40519603, 0.0, 4.40519603], [4.40519603, 4.40519603, 0.0]], "pbc": [true, true, true], "a": 6.229887970538115, "b": 6.229887970538115, "c": 6.229887970538115, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 170.97228389178528}, "properties": {}, "sites": [{"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.169, "charge": 2.318, "forces": [0.0, 0.0, 0.0]}, "label": "P"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.37545499, 0.87363503, 0.37545499], "xyz": [5.502486397216621, 3.307905662783379, 5.502486397216621], "properties": {"magmom": -0.034, "charge": 12.002, "forces": [-0.001328, 0.001328, -0.001328]}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.87363503, 0.37545499, 0.37545499], "xyz": [3.307905662783379, 5.502486397216621, 5.502486397216621], "properties": {"magmom": -0.034, "charge": 12.002, "forces": [0.001328, -0.001328, -0.001328]}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.37545499, 0.37545499, 0.87363503], "xyz": [5.502486397216621, 5.502486397216621, 3.307905662783379], "properties": {"magmom": -0.034, "charge": 12.002, "forces": [-0.001328, -0.001328, 0.001328]}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.37545499, 0.37545499, 0.37545499], "xyz": [3.307905662783379, 3.307905662783379, 3.307905662783379], "properties": {"magmom": -0.034, "charge": 12.002, "forces": [0.001328, 0.001328, 0.001328]}, "label": "Pb"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [6.607794045, 6.607794045, 6.607794045], "properties": {"magmom": 2.571, "charge": 9.597, "forces": [0.0, 0.0, 0.0]}, "label": "W"}]} |
agm001318677 | PmYZnCo | -20.293286 | 0.085782 | 0 | -0.000654 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.95122718, 0.0, 0.0], [2.47561359, 4.28788851, 0.0], [2.47561359, 1.42929617, 4.04266006]], "pbc": [true, true, true], "a": 4.95122718, "b": 4.951227173255405, "c": 4.951227176093677, "alpha": 59.99999998892187, "beta": 59.999999973901396, "gamma": 59.99999995493856, "volume": 85.82692684628678}, "properties": {}, "sites": [{"species": [{"element": "Y", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [7.42684077, 4.28788851, 3.0319950450000004], "properties": {"magmom": 0.0, "charge": 9.132, "forces": [0.0, 0.0, -0.0]}, "label": "Y"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.95122718, 2.85859234, 2.02133003], "properties": {"magmom": 0.0, "charge": 10.813, "forces": [0.0, 0.0, 0.0]}, "label": "Zn"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.002, "charge": 8.047, "forces": [0.0, -0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.47561359, 1.42929617, 1.010665015], "properties": {"magmom": 0.0, "charge": 9.149, "forces": [-0.0, -0.0, -0.0]}, "label": "Pm"}]} |
agm016980030 | NaDy2TmHg4 | -19.582752 | 0.002357 | 0 | 0.000001 | 8 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.64563207, -2.60009001, 0.00728941], [8.64563207, 2.60009001, 0.00728941], [7.85994141, 0.0, 4.44171094]], "pbc": [true, true, true], "a": 9.02814903983161, "b": 9.02814903983161, "c": 9.028149037490934, "alpha": 33.47628931237925, "beta": 33.47628931237925, "gamma": 33.47628934701481, "volume": 199.3962446133464}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [12.575602775, 0.0, 2.22814488], "properties": {"magmom": 0.0, "charge": 6.081, "forces": [-0.0, 0.0, -0.0]}, "label": "Na"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.7534259, 0.7534259, 0.7534259], "xyz": [18.949569677593743, 2.866084192233131e-17, 3.357484123088784], "properties": {"magmom": 0.0, "charge": 7.8, "forces": [2.678e-05, -0.0, 4.75e-06]}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.2465741, 0.2465741, 0.2465741], "xyz": [6.201635872406254, 1.0194465660188e-17, 1.098805636911216], "properties": {"magmom": 0.0, "charge": 7.8, "forces": [-2.678e-05, -0.0, -4.75e-06]}, "label": "Dy"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 8.076, "forces": [-0.0, -0.0, -0.0]}, "label": "Tm"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.37373461, 0.37373461, 0.37373461], "xyz": [9.399875997259086, -4.959507937020504e-17, 1.6654697155005938], "properties": {"magmom": -0.0, "charge": 10.562, "forces": [-0.00294676, -0.0, -0.00052211]}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.87662625, 0.87662625, 0.87662625], "xyz": [22.04820700427569, -1.329500328697719e-16, 3.9065005812222005], "properties": {"magmom": 0.0, "charge": 10.56, "forces": [-0.00207526, -0.0, -0.00036769]}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.12337375, 0.12337375, 0.12337375], "xyz": [3.1029985457243123, -2.7173352652454168e-19, 0.5497891787778], "properties": {"magmom": 0.0, "charge": 10.56, "forces": [0.00207526, -0.0, 0.00036769]}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.62626539, 0.62626539, 0.62626539], "xyz": [15.751329552740915, -2.8115535794833585e-17, 2.7908200444994065], "properties": {"magmom": -0.0, "charge": 10.562, "forces": [0.00294676, -0.0, 0.00052211]}, "label": "Hg"}]} |
agm002210426 | NaCrSn2F6 | -48.304547 | 0.350038 | 0.0277 | 3.098359 | 10 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.01603291, 0.0, 0.0], [3.00801646, 5.21003733, -0.0], [3.00801646, 1.73667911, 4.9120703]], "pbc": [true, true, true], "a": 6.01603291, "b": 6.016032912445248, "c": 6.0160329110538795, "alpha": 59.99999996465575, "beta": 59.9999999508089, "gamma": 59.999999958459476, "volume": 153.96273313260664}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 3.15, "charge": 10.432, "forces": [-0.0, -0.0, -0.0]}, "label": "Cr"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.23291631, 0.76708369, 0.76708369], "xyz": [6.016032917670836, 5.3287128801788635, 3.767969011263407], "properties": {"magmom": -0.007, "charge": 6.072, "forces": [-0.0, 0.00410427, 0.00290216]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.76708369, 0.23291631, 0.76708369], "xyz": [7.622817183764238, 2.5456808899105683, 3.767969011263407], "properties": {"magmom": -0.007, "charge": 6.072, "forces": [0.0035544, -0.00205214, 0.00290216]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.23291631, 0.76708369, 0.23291631], "xyz": [4.409248646235762, 4.401035550089431, 1.144101288736593], "properties": {"magmom": -0.007, "charge": 6.072, "forces": [-0.0035544, 0.00205214, -0.00290216]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.76708369, 0.76708369, 0.23291631], "xyz": [7.622817183764238, 4.401035550089431, 1.144101288736593], "properties": {"magmom": -0.007, "charge": 6.072, "forces": [0.0035544, 0.00205214, -0.00290216]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.76708369, 0.23291631, 0.23291631], "xyz": [6.016032912329163, 1.6180035598211362, 1.144101288736593], "properties": {"magmom": -0.007, "charge": 6.072, "forces": [-0.0, -0.00410427, -0.00290216]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.23291631, 0.23291631, 0.76708369], "xyz": [4.409248646235762, 2.5456808899105683, 3.767969011263407], "properties": {"magmom": -0.007, "charge": 6.072, "forces": [-0.0035544, -0.00205214, 0.00290216]}, "label": "F"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [9.0240493725, 5.21003733, 3.684052725], "properties": {"magmom": -0.026, "charge": 11.867, "forces": [-0.0, -0.0, -0.0]}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [3.0080164575, 1.7366791099999999, 1.228017575], "properties": {"magmom": -0.026, "charge": 11.867, "forces": [-0.0, -0.0, -0.0]}, "label": "Sn"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [6.016032915, 3.4733582199999997, 2.45603515], "properties": {"magmom": 0.003, "charge": 6.043, "forces": [-0.0, -0.0, -0.0]}, "label": "Na"}]} |
agm005449503 | TcNiAg4 | -22.957695 | 0.787684 | 0 | 3.481195 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.76858462, 3.76858462], [3.76858462, 0.0, 3.76858462], [3.76858462, 3.76858462, 0.0]], "pbc": [true, true, true], "a": 5.329583480554657, "b": 5.329583480554657, "c": 5.329583480554657, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 107.04461138257544}, "properties": {}, "sites": [{"species": [{"element": "Tc", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 2.728, "charge": 10.963, "forces": [-0.0, -0.0, -0.0]}, "label": "Tc"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.65287693, 5.65287693, 5.65287693], "properties": {"magmom": 0.514, "charge": 14.321, "forces": [-0.0, -0.0, -0.0]}, "label": "Ni"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.87468473, 0.37510509, 0.37510509], "xyz": [2.8272305461154312, 4.709938693884569, 4.709938693884569], "properties": {"magmom": 0.015, "charge": 9.586, "forces": [2.562e-05, -2.562e-05, -2.562e-05]}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.37510509, 0.37510509, 0.87468473], "xyz": [4.709938693884569, 4.709938693884569, 2.8272305461154312], "properties": {"magmom": 0.015, "charge": 9.586, "forces": [-2.562e-05, -2.562e-05, 2.562e-05]}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.37510509, 0.87468473, 0.37510509], "xyz": [4.709938693884569, 2.8272305461154312, 4.709938693884569], "properties": {"magmom": 0.015, "charge": 9.586, "forces": [-2.562e-05, 2.562e-05, -2.562e-05]}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.37510509, 0.37510509, 0.37510509], "xyz": [2.8272305461154312, 2.8272305461154312, 2.8272305461154312], "properties": {"magmom": 0.015, "charge": 9.586, "forces": [2.562e-05, 2.562e-05, 2.562e-05]}, "label": "Ag"}]} |
agm057153346 | NaTm(InBr3)2 | -69.194755 | 0 | 3.2828 | 0 | 20 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.12988855, 0.0, 0.0], [0.0, 7.57533305, 0.28625038], [0.0, 7.39832428, 11.2744756]], "pbc": [true, true, true], "a": 8.12988855, "b": 7.5807394163414195, "c": 13.485140051443029, "alpha": 54.5630512698947, "beta": 90.0, "gamma": 90.0, "volume": 677.1395107798793}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.787666525, 0.14312519], "properties": {"magmom": -0.0, "charge": 6.007, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.064944275, 7.486828665, 5.78036299], "properties": {"magmom": -0.0, "charge": 6.007, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 3.69916214, 5.6372378], "properties": {"magmom": -0.0, "charge": 8.124, "forces": [0.0, 0.0, 0.0]}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.064944275, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 8.124, "forces": [0.0, 0.0, 0.0]}, "label": "Tm"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.08287075, 0.76697108, 0.25942966], "xyz": [0.6737299615549126, 7.729406123248339, 3.1444791346853065], "properties": {"magmom": -0.0, "charge": 11.181, "forces": [0.00069619, 0.0018918, 0.0004046]}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.41712925, 0.76697108, 0.75942966], "xyz": [3.391214313445088, 11.428568263248339, 8.781716934685306], "properties": {"magmom": -0.0, "charge": 11.181, "forces": [-0.00069619, 0.0018918, 0.0004046]}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.91712925, 0.23302892, 0.74057034], "xyz": [7.456158588445088, 7.244251206751661, 8.416246845314694], "properties": {"magmom": -0.0, "charge": 11.181, "forces": [-0.00069619, -0.0018918, -0.0004046]}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.58287075, 0.23302892, 0.24057034], "xyz": [4.738674236554913, 3.545089066751661, 2.7790090453146936], "properties": {"magmom": -0.0, "charge": 11.181, "forces": [0.00069619, -0.0018918, -0.0004046]}, "label": "In"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.31666031, 0.25411328, 0.04610135], "xyz": [2.5744130285084506, 2.266065465473682, 0.5925085686651064], "properties": {"magmom": 0.0, "charge": 4.885, "forces": [0.00028861, -0.00175151, -0.00253831]}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.18333969, 0.25411328, 0.54610135], "xyz": [1.4905312464915497, 5.965227605473682, 6.229746368665107], "properties": {"magmom": 0.0, "charge": 4.885, "forces": [-0.00028861, -0.00175151, -0.00253831]}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.68333969, 0.74588672, 0.95389865], "xyz": [5.55547552149155, 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1}], "abc": [0.71284498, 0.12441731, 0.55552761], "xyz": [5.795350240826979, 5.0524759657084655, 6.298896986337393], "properties": {"magmom": 0.0, "charge": 4.884, "forces": [0.00557398, -0.00152125, -0.00276711]}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.78715502, 0.12441731, 0.05552761], "xyz": [6.399482584173022, 1.3533138257084663, 0.6616591863373938], "properties": {"magmom": 0.0, "charge": 4.884, "forces": [-0.00557398, -0.00152125, -0.00276711]}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.47017369, 0.64949349, 0.24181878], "xyz": [3.8224596988422497, 6.709183251990823, 2.9122976930517943], "properties": {"magmom": 0.0, "charge": 4.889, "forces": [-0.0005057, 0.00055247, -0.00456988]}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.02982631, 0.64949349, 0.74181878], "xyz": [0.24248457615775051, 10.408345391990823, 8.549535493051795], "properties": {"magmom": 0.0, "charge": 4.889, "forces": [0.0005057, 0.00055247, -0.00456988]}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.52982631, 0.35050651, 0.75818122], "xyz": [4.307428851157751, 8.264474078009178, 8.648428286948207], "properties": {"magmom": 0.0, "charge": 4.889, "forces": [0.0005057, -0.00055247, 0.00456988]}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.97017369, 0.35050651, 0.25818122], "xyz": [7.8874039738422494, 4.565311938009177, 3.011190486948206], "properties": {"magmom": 0.0, "charge": 4.889, "forces": [-0.0005057, -0.00055247, 0.00456988]}, "label": "Br"}]} |
agm005436958 | CrIrAu4 | -28.192247 | 0.646816 | 0.0158 | 3.650152 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.81019677, 3.81019677], [3.81019677, 0.0, 3.81019677], [3.81019677, 3.81019677, 0.0]], "pbc": [true, true, true], "a": 5.38843194744416, "b": 5.38843194744416, "c": 5.38843194744416, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 110.62982088310062}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.715295155, 5.715295155, 5.715295155], "properties": {"magmom": 3.751, "charge": 10.311, "forces": [-0.0, -0.0, -0.0]}, "label": "Cr"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.56, "charge": 7.677, "forces": [-0.0, -0.0, -0.0]}, "label": "Ir"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.87525414, 0.37491529, 0.37491529], "xyz": [2.857002053963227, 4.763391524138742, 4.763391524138742], "properties": {"magmom": 0.015, "charge": 9.733, "forces": [0.00141926, -0.00141926, -0.00141926]}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.37491529, 0.37491529, 0.87525414], "xyz": [4.763391524138742, 4.763391524138742, 2.857002053963227], "properties": {"magmom": 0.015, "charge": 9.733, "forces": [-0.00141926, -0.00141926, 0.00141926]}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.37491529, 0.87525414, 0.37491529], "xyz": [4.763391524138742, 2.857002053963227, 4.763391524138742], "properties": {"magmom": 0.015, "charge": 9.733, "forces": [-0.00141926, 0.00141926, -0.00141926]}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.37491529, 0.37491529, 0.37491529], "xyz": [2.857002053963227, 2.857002053963227, 2.857002053963227], "properties": {"magmom": 0.015, "charge": 9.733, "forces": [0.00141926, 0.00141926, 0.00141926]}, "label": "Au"}]} |
agm004346764 | ZnCoTe | -11.692844 | 0.254321 | 0 | 0.000086 | 3 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.20301698, 0.0, 0.0], [2.10150849, 3.63991947, 0.0], [2.10150849, 1.21330649, 3.43174899]], "pbc": [true, true, true], "a": 4.20301698, "b": 4.20301697374959, "c": 4.203016976242687, "alpha": 59.999999986826076, "beta": 59.99999997042817, "gamma": 59.99999995080632, "volume": 52.50110382438428}, "properties": {}, "sites": [{"species": [{"element": "Co", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [6.304525470000001, 3.6399194699999997, 2.5738117425], "properties": {"magmom": 0.0, "charge": 8.354, "forces": [0.0, 0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 3.372, "forces": [-0.0, -0.0, 0.0]}, "label": "Te"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.20301698, 2.42661298, 1.715874495], "properties": {"magmom": -0.0, "charge": 10.767, "forces": [-0.0, 0.0, -0.0]}, "label": "Zn"}]} |
agm013919125 | NaLa2CdHg4 | -16.750856 | 0.001461 | 0 | 0.000004 | 8 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.79325092, -2.65459585, 0.00300246], [8.79325092, 2.65459585, 0.00300246], [7.99030875, 0.0, 4.53024459]], "pbc": [true, true, true], "a": 9.185213654765148, "b": 9.185213654765148, "c": 9.185213659221589, "alpha": 33.59709447709671, "beta": 33.59709447709671, "gamma": 33.59709445388653, "volume": 211.36734634272742}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [12.788405295, 0.0, 2.2681247549999997], "properties": {"magmom": 0.0, "charge": 6.079, "forces": [0.0, -0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.74654592, 0.74654592, 0.74654592], "xyz": [19.094263592577292, -5.909962581324635e-17, 3.386518563792499], "properties": {"magmom": 0.0, "charge": 8.507, "forces": [0.00241215, -0.0, 0.00042781]}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.25345408, 0.25345408, 0.25345408], "xyz": [6.482546997422708, -5.19226766492693e-17, 1.149730946207501], "properties": {"magmom": 0.0, "charge": 8.507, "forces": [-0.00241215, -0.0, -0.00042781]}, "label": "La"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 10.256, "forces": [0.0, 0.0, 0.0]}, "label": "Cd"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.37792828, 0.37792828, 0.37792828], "xyz": [9.666200034164484, -1.0950923531638067e-17, 1.7143769749651427], "properties": {"magmom": 0.0, "charge": 10.535, "forces": [-0.00161717, -0.0, -0.00028682]}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.87236202, 0.87236202, 0.87236202], "xyz": [22.31223815144979, -1.3571238580479417e-16, 3.95725178576761], "properties": {"magmom": 0.0, "charge": 10.511, "forces": [-0.00290032, -0.0, -0.0005144]}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.12763798, 0.12763798, 0.12763798], "xyz": [3.2645724385502084, 6.521398729926633e-18, 0.5789977242323898], "properties": {"magmom": 0.0, "charge": 10.511, "forces": [0.00290032, -0.0, 0.0005144]}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.62207172, 0.62207172, 0.62207172], "xyz": [15.910610555835515, 1.0950923531638067e-17, 2.821872535034857], "properties": {"magmom": 0.0, "charge": 10.535, "forces": [0.00161717, -0.0, 0.00028682]}, "label": "Hg"}]} |
agm004202061 | ZnCoTe2 | -14.708003 | 0.297786 | 0.037 | 0.262359 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.68810006, -0.02624922, -0.00211088], [3.21654873, 3.41068694, -0.00211088], [1.98394374, 0.84944116, 5.97480078]], "pbc": [true, true, true], "a": 4.688174020867505, "b": 4.688174014578123, "c": 6.35262366337531, "alpha": 71.87290018075942, "beta": 71.87290018437263, "gamma": 46.99873979300407, "volume": 96.05641916854998}, "properties": {}, "sites": [{"species": [{"element": "Co", "occu": 1}], "abc": [0.2880248, 0.2880248, 0.37453463], "xyz": [3.0197905214117085, 1.2929471279828268, 2.2365538278813633], "properties": {"magmom": 0.239, "charge": 8.34, "forces": [-0.00478398, -0.0020483, -0.00104885]}, "label": "Co"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.90795116, 0.90795116, 0.10266382], "xyz": [7.380714281286583, 3.1601110281725866, 0.609562719924538], "properties": {"magmom": 0.01, "charge": 3.346, "forces": [0.00259115, 0.00110942, -0.00342197]}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.7359726, 0.7359726, 0.65790413], "xyz": [7.1228497022968, 3.049704275682463, 3.9277390094054456], "properties": {"magmom": 0.01, "charge": 3.356, "forces": [0.00246561, 0.00105567, 0.0043873]}, "label": "Te"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.56805144, 0.56805144, 0.36489741], "xyz": [5.21418306016547, 2.232493599667712, 2.177791153040645], "properties": {"magmom": -0.009, "charge": 10.709, "forces": [-0.00027277, -0.00011679, 8.352e-05]}, "label": "Zn"}]} |
agm004346834 | ZnCoTe2 | -13.058277 | 0.710218 | 0 | 1.998836 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.15450968, 0.16416321, 6e-08], [5.00984166, 5.11032728, 6e-08], [-6.0821725, -2.63724387, 2.69556581]], "pbc": [true, true, true], "a": 7.156392828844097, "b": 7.156392832075651, "c": 7.156392428147704, "alpha": 149.10654143337393, "beta": 149.10654143140616, "gamma": 44.2544401222272, "volume": 96.33805323490787}, "properties": {}, "sites": [{"species": [{"element": "Co", "occu": 1}], "abc": [0.75, 0.25, 0.5], "xyz": [3.577256425, 0.08208229249999999, 1.3477829650000002], "properties": {"magmom": 1.753, "charge": 7.865, "forces": [0.0, 0.0, -0.0]}, "label": "Co"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.039, "charge": 3.397, "forces": [-0.0, -0.0, -0.0]}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.25, 0.75, 0.5], "xyz": [2.5049224150000002, 2.5551643275, 1.3477829650000002], "properties": {"magmom": 0.067, "charge": 3.348, "forces": [0.0, -0.0, -0.0]}, "label": "Te"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [6.08217567, 2.637245245, 6e-08], "properties": {"magmom": 0.001, "charge": 10.702, "forces": [-0.0, -0.0, 0.0]}, "label": "Zn"}]} |
agm005592662 | CaZrNi10 | -70.760673 | 0.02235 | 0.0001 | 2.884412 | 12 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.95537108, 0.0, 0.0], [0.0, 4.83729994, 0.0], [0.0, 0.0, 8.36543782]], "pbc": [true, true, true], "a": 3.95537108, "b": 4.83729994, "c": 8.36543782, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 160.05856769733714}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.023, "charge": 8.223, "forces": [-0.0, 0.0, 0.0]}, "label": "Ca"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.41864997, 4.18271891], "properties": {"magmom": -0.091, "charge": 9.821, "forces": [-0.0, 0.0, 0.0]}, "label": "Zr"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.0, 0.34040934], "xyz": [0.0, 0.0, 2.847673167117239], "properties": {"magmom": 0.24, "charge": 14.575, "forces": [-0.0, 0.0, -0.00112638]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.5, 0.82320531], "xyz": [0.0, 2.41864997, 6.886472833898824], "properties": {"magmom": 0.29, "charge": 14.564, "forces": [-0.0, 0.0, 0.00261836]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.5, 0.17679469], "xyz": [0.0, 2.41864997, 1.478964986101176], "properties": {"magmom": 0.29, "charge": 14.564, "forces": [-0.0, 0.0, -0.00261836]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.0, 0.65959066], "xyz": [0.0, 0.0, 5.517764652882762], "properties": {"magmom": 0.24, "charge": 14.575, "forces": [0.0, -0.0, 0.00112638]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [1.97768554, 0.0, 4.18271891], "properties": {"magmom": 0.347, "charge": 14.578, "forces": [-0.0, 0.0, 0.0]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.97768554, 2.41864997, 0.0], "properties": {"magmom": 0.371, "charge": 14.521, "forces": [-0.0, 0.0, 0.0]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.25515118, 0.25835115], "xyz": [1.97768554, 1.2342427877049291, 2.161220481050493], "properties": {"magmom": 0.372, "charge": 14.551, "forces": [-0.0, -0.00355081, -0.00444146]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.74484882, 0.74164885], "xyz": [1.97768554, 3.603057152295071, 6.204217338949507], "properties": {"magmom": 0.372, "charge": 14.551, "forces": [-0.0, 0.00355081, 0.00444146]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.74484882, 0.25835115], "xyz": [1.97768554, 3.603057152295071, 2.161220481050493], "properties": {"magmom": 0.372, "charge": 14.551, "forces": [-0.0, 0.00355081, -0.00444146]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.25515118, 0.74164885], "xyz": [1.97768554, 1.2342427877049291, 6.204217338949507], "properties": {"magmom": 0.372, "charge": 14.551, "forces": [-0.0, -0.00355081, 0.00444146]}, "label": "Ni"}]} |
agm005475264 | CrIr4Cl | -41.685489 | 1.222149 | 0 | -0.464072 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.7097366, 3.7097366], [3.7097366, 0.0, 3.7097366], [3.7097366, 3.7097366, 0.0]], "pbc": [true, true, true], "a": 5.246359812551853, "b": 5.246359812551853, "c": 5.246359812551853, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 102.10787076071244}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 3.402, "charge": 10.293, "forces": [-0.0, -0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.62513606, 0.62513606, 0.12459183], "xyz": [2.781292993573774, 2.781292993573774, 4.638180243523592], "properties": {"magmom": -0.94, "charge": 8.215, "forces": [-8.76e-06, -8.76e-06, 8.76e-06]}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.62513606, 0.12459183, 0.62513606], "xyz": [2.781292993573774, 4.638180243523592, 2.781292993573774], "properties": {"magmom": -0.94, "charge": 8.215, "forces": [-8.76e-06, 8.76e-06, -8.76e-06]}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.62513606, 0.62513606, 0.62513606], "xyz": [4.638180243523592, 4.638180243523592, 4.638180243523592], "properties": {"magmom": -0.94, "charge": 8.215, "forces": [8.76e-06, 8.76e-06, 8.76e-06]}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.12459183, 0.62513606, 0.62513606], "xyz": [4.638180243523592, 2.781292993573774, 2.781292993573774], "properties": {"magmom": -0.94, "charge": 8.215, "forces": [8.76e-06, -8.76e-06, -8.76e-06]}, "label": "Ir"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.8548683, 1.8548683, 1.8548683], "properties": {"magmom": -0.291, "charge": 4.975, "forces": [-0.0, -0.0, -0.0]}, "label": "Cl"}]} |
agm005447310 | CoAgRu4 | -42.538952 | 0.753588 | 0 | 5.216125 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.59735703, 3.59735703], [3.59735703, 0.0, 3.59735703], [3.59735703, 3.59735703, 0.0]], "pbc": [true, true, true], "a": 5.087431100524197, "b": 5.087431100524197, "c": 5.087431100524197, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 93.10663349814926}, "properties": {}, "sites": [{"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 2.067, "charge": 7.729, "forces": [0.0, 0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.396035545, 5.396035545, 5.396035545], "properties": {"magmom": 0.047, "charge": 9.481, "forces": [0.0, 0.0, 0.0]}, "label": "Ag"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.87528841, 0.37490386, 0.37490386], "xyz": [2.6973260726902715, 4.497387951336158, 4.497387951336158], "properties": {"magmom": 0.771, "charge": 12.745, "forces": [8.515e-05, -8.515e-05, -8.515e-05]}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.37490386, 0.37490386, 0.87528841], "xyz": [4.497387951336158, 4.497387951336158, 2.6973260726902715], "properties": {"magmom": 0.771, "charge": 12.745, "forces": [-8.515e-05, -8.515e-05, 8.515e-05]}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.37490386, 0.87528841, 0.37490386], "xyz": [4.497387951336158, 2.6973260726902715, 4.497387951336158], "properties": {"magmom": 0.771, "charge": 12.745, "forces": [-8.515e-05, 8.515e-05, -8.515e-05]}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.37490386, 0.37490386, 0.37490386], "xyz": [2.6973260726902715, 2.6973260726902715, 2.6973260726902715], "properties": {"magmom": 0.771, "charge": 12.745, "forces": [8.515e-05, 8.515e-05, 8.515e-05]}, "label": "Ru"}]} |
agm005594571 | CaPmZn10 | -22.602762 | 0.008218 | 0 | -0 | 12 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.25903175, 0.0, 0.0], [0.0, 5.36816935, 0.0], [0.0, 0.0, 9.3022684]], "pbc": [true, true, true], "a": 4.25903175, "b": 5.36816935, "c": 9.3022684, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 212.67965731082523}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.684084675, 4.6511342], "properties": {"magmom": -0.0, "charge": 8.143, "forces": [0.0, 0.0, 0.0]}, "label": "Ca"}, {"species": [{"element": "Pm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 8.977, "forces": [0.0, 0.0, 0.0]}, "label": "Pm"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.0, 0.33708378], "xyz": [0.0, 0.0, 3.135643794846552], "properties": {"magmom": 0.0, "charge": 10.798, "forces": [0.0, -0.0, -0.00393452]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.5, 0.82855956], "xyz": [0.0, 2.684084675, 7.707483412505905], "properties": {"magmom": 0.0, "charge": 10.807, "forces": [0.0, 0.0, -0.00137856]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.5, 0.17144044], "xyz": [0.0, 2.684084675, 1.5947849874940963], "properties": {"magmom": 0.0, "charge": 10.807, "forces": [0.0, 0.0, 0.00137856]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.0, 0.66291622], "xyz": [0.0, 0.0, 6.166624605153448], "properties": {"magmom": 0.0, "charge": 10.798, "forces": [0.0, -0.0, 0.00393452]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.129515875, 0.0, 4.6511342], "properties": {"magmom": -0.0, "charge": 10.785, "forces": [0.0, 0.0, 0.0]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.129515875, 2.684084675, 0.0], "properties": {"magmom": 0.0, "charge": 10.796, "forces": [0.0, 0.0, 0.0]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.2457552, 0.24407449], "xyz": [2.129515875, 1.3192555322431199, 2.270446415573116], "properties": {"magmom": 0.0, "charge": 10.795, "forces": [-0.0, 0.0035122, -0.00214362]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.7542448, 0.75592551], "xyz": [2.129515875, 4.04891381775688, 7.031821984426885], "properties": {"magmom": 0.0, "charge": 10.795, "forces": [0.0, -0.0035122, 0.00214362]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.7542448, 0.24407449], "xyz": [2.129515875, 4.04891381775688, 2.270446415573116], "properties": {"magmom": 0.0, "charge": 10.795, "forces": [0.0, -0.0035122, -0.00214362]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.2457552, 0.75592551], "xyz": [2.129515875, 1.3192555322431199, 7.031821984426885], "properties": {"magmom": 0.0, "charge": 10.795, "forces": [0.0, 0.0035122, 0.00214362]}, "label": "Zn"}]} |
agm004484613 | Rb2CrPdF6 | -49.291695 | 0.115812 | 0.3864 | 4 | 10 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.34228531, 0.0, 0.0], [0.0, 6.34228531, 0.0], [3.17114266, 3.17114266, 4.15853624]], "pbc": [true, true, true], "a": 6.34228531, "b": 6.34228531, "c": 6.116021190245917, "alpha": 58.76846882081571, "beta": 58.76846882081571, "gamma": 90.0, "volume": 167.27538595077394}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.171142655, 3.171142655, 0.0], "properties": {"magmom": 3.019, "charge": 10.427, "forces": [-0.0, 0.0, -0.0]}, "label": "Cr"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.75, 0.25, 0.5], "xyz": [6.3422853125, 3.1711426575, 2.07926812], "properties": {"magmom": 0.0, "charge": 7.308, "forces": [-0.0, -0.0, -0.0]}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.75, 0.5], "xyz": [3.1711426575, 6.3422853125, 2.07926812], "properties": {"magmom": 0.0, "charge": 7.308, "forces": [-0.0, -0.0, -0.0]}, "label": "Rb"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.797, "charge": 8.355, "forces": [-0.0, 0.0, -0.0]}, "label": "Pd"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.26205634, 0.26205634, 0.47588731], "xyz": [3.17114262566801, 3.17114262566801, 1.9789946247911145], "properties": {"magmom": 0.027, "charge": 6.087, "forces": [0.0, 0.0, -0.01588861]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.73794366, 0.73794366, 0.52411269], "xyz": [6.342285344331991, 6.342285344331991, 2.179541615208886], "properties": {"magmom": 0.027, "charge": 6.087, "forces": [-0.0, -0.0, 0.01588861]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.2820747, 0.2820747, 0.0], "xyz": [1.7889982261326571, 1.7889982261326571, 0.0], "properties": {"magmom": 0.007, "charge": 6.082, "forces": [-0.00019697, -0.00019697, -0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7179253, 0.7179253, 0.0], "xyz": [4.553287083867343, 4.553287083867343, 0.0], "properties": {"magmom": 0.007, "charge": 6.082, "forces": [0.00019697, 0.00019697, -0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7179253, 0.2820747, 0.0], "xyz": [4.553287083867343, 1.7889982261326571, 0.0], "properties": {"magmom": 0.007, "charge": 6.082, "forces": [0.00019697, -0.00019697, -0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.2820747, 0.7179253, 0.0], "xyz": [1.7889982261326571, 4.553287083867343, 0.0], "properties": {"magmom": 0.007, "charge": 6.082, "forces": [-0.00019697, 0.00019697, -0.0]}, "label": "F"}]} |
agm007151608 | Tb5(HfH)2 | -96.351858 | 0.413386 | 0.0019 | -0.000001 | 18 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.82504295, 8.4504836, 0.46685553], [-2.82504295, 8.4504836, 0.46685553], [0.0, 1.98124534, 8.953776]], "pbc": [true, true, true], "a": 8.922415302433823, "b": 8.922415302433823, "c": 9.1703564682867, "alpha": 75.18436399786866, "beta": 75.18436399786866, "gamma": 36.917655531087476, "volume": 422.28053781222985}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.03279508, 0.26410175, 0.2043618], "xyz": [-0.6534512773714766, 2.913812656731, 1.9684177070817699], "properties": {"magmom": 0.0, "charge": 8.029, "forces": [-0.002648, 0.00461247, 0.00199274]}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.73589825, 0.96720492, 0.2956382], "xyz": [-0.6534512773714768, 14.977777213269, 3.44218135291823], "properties": {"magmom": 0.0, "charge": 8.029, "forces": 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4.104640143952821], "properties": {"magmom": 0.0, "charge": 8.06, "forces": [0.00020342, 0.00195454, -0.00126177]}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.25864594, 0.45691734, 0.10854574], "xyz": [-0.5601252207566298, 6.261911503954059, 1.3059589160471783], "properties": {"magmom": 0.0, "charge": 8.06, "forces": [0.00020342, -0.00195454, 0.00126177]}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.74135406, 0.54308266, 0.89145426], "xyz": [0.5601252207566298, 12.620301036045941, 8.581528143952822], "properties": {"magmom": 0.0, "charge": 8.06, "forces": [-0.00020342, 0.00195454, -0.00126177]}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 7.827, "forces": [0.0, 0.0, 0.0]}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.99062267, 4.476888], "properties": {"magmom": 0.0, "charge": 7.827, "forces": [-0.0, 0.0, 0.0]}, "label": "Tb"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.412521475, 5.21586447, 4.710315765], "properties": {"magmom": -0.0, "charge": 8.235, "forces": [0.0, 0.0, 0.0]}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [1.412521475, 4.2252418, 0.233427765], "properties": {"magmom": -0.0, "charge": 8.235, "forces": [0.0, 0.0, 0.0]}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.50388789, 0.49611211, 0.75], "xyz": [0.021966912469751135, 9.936417605, 7.182187529999999], "properties": {"magmom": -0.0, "charge": 8.044, "forces": [-0.00202862, 0.0, -0.0]}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.49611211, 0.50388789, 0.25], "xyz": [-0.021966912469751135, 8.945794935, 2.70529953], "properties": {"magmom": -0.0, "charge": 8.044, "forces": [0.00202862, 0.0, 0.0]}, "label": "Hf"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.92742364, 0.57432856, 0.28220353], "xyz": [0.9975087664336858, 13.24964676610797, 3.2278885132889457], "properties": {"magmom": 0.0, "charge": 0.553, "forces": [0.00098391, -0.00091136, -1.345e-05]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.07257636, 0.42567144, 0.71779647], "xyz": [-0.9975087664336859, 5.63256577389203, 6.659598546711054], "properties": {"magmom": 0.0, "charge": 0.553, "forces": [-0.00098391, 0.00091136, 1.345e-05]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.57432856, 0.92742364, 0.78220353], "xyz": [-0.997508766433686, 14.24026943610797, 7.704776513288945], "properties": {"magmom": 0.0, "charge": 0.553, "forces": [-0.00098391, -0.00091136, -1.345e-05]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.42567144, 0.07257636, 0.21779647], "xyz": [0.997508766433686, 4.64194310389203, 2.182710546711054], "properties": {"magmom": 0.0, "charge": 0.553, "forces": [0.00098391, 0.00091136, 1.345e-05]}, "label": "H"}]} |
agm005454152 | Cd4TcNi | -15.661332 | 0.730566 | 0 | 3.322771 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.89006318, 3.89006318], [3.89006318, 0.0, 3.89006318], [3.89006318, 3.89006318, 0.0]], "pbc": [true, true, true], "a": 5.50138010764421, "b": 5.50138010764421, "c": 5.50138010764421, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 117.73347436963506}, "properties": {}, "sites": [{"species": [{"element": "Cd", "occu": 1}], "abc": [0.37505839, 0.87482482, 0.37505839], "xyz": [4.862124654521208, 2.9180016665781605, 4.862124654521208], "properties": {"magmom": -0.005, "charge": 10.413, "forces": [-0.00056378, 0.00056378, -0.00056378]}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.87482482, 0.37505839, 0.37505839], "xyz": [2.9180016665781605, 4.862124654521208, 4.862124654521208], "properties": {"magmom": -0.005, "charge": 10.413, "forces": [0.00056378, -0.00056378, -0.00056378]}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.37505839, 0.37505839, 0.87482482], "xyz": [4.862124654521208, 4.862124654521208, 2.9180016665781605], "properties": {"magmom": -0.005, "charge": 10.413, "forces": [-0.00056378, -0.00056378, 0.00056378]}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.37505839, 0.37505839, 0.37505839], "xyz": [2.9180016665781605, 2.9180016665781605, 2.9180016665781605], "properties": {"magmom": -0.005, "charge": 10.413, "forces": [0.00056378, 0.00056378, 0.00056378]}, "label": "Cd"}, {"species": [{"element": "Tc", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 2.471, "charge": 11.018, "forces": [-0.0, -0.0, -0.0]}, "label": "Tc"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.8350947699999995, 5.8350947699999995, 5.8350947699999995], "properties": {"magmom": 0.619, "charge": 14.328, "forces": [-0.0, -0.0, -0.0]}, "label": "Ni"}]} |
agm002751877 | ZnTe2Br | -7.922513 | 0.776501 | 0 | -0.000002 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.67890285, 3.67890285], [3.67890285, 0.0, 3.67890285], [3.67890285, 3.67890285, 0.0]], "pbc": [true, true, true], "a": 5.202754305123032, "b": 5.202754305123032, "c": 5.202754305123032, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 99.58294231093639}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 10.538, "forces": [0.0, 0.0, 0.0]}, "label": "Zn"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.839451425, 1.839451425, 1.839451425], "properties": {"magmom": 0.0, "charge": 3.204, "forces": [0.0, -0.0, -0.0]}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.518354275, 5.518354275, 5.518354275], "properties": {"magmom": 0.0, "charge": 3.204, "forces": [-0.0, 0.0, -0.0]}, "label": "Te"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.67890285, 3.67890285, 3.67890285], "properties": {"magmom": 0.0, "charge": 4.828, "forces": [0.0, 0.0, 0.0]}, "label": "Br"}]} |
agm004020198 | SiTcSe | -18.674789 | 0.741882 | 0 | 0.000096 | 3 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.21136446, 0.0, 0.0], [2.10568223, 3.64714861, 0.0], [2.10568223, 1.2157162, 3.43856468]], "pbc": [true, true, true], "a": 4.21136446, "b": 4.211364462637104, "c": 4.211364457182935, "alpha": 60.00000001631773, "beta": 59.9999999778723, "gamma": 60.00000002071412, "volume": 52.814538048130444}, "properties": {}, "sites": [{"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 3.779, "forces": [-0.0, 0.0, 0.0]}, "label": "Se"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.21136446, 2.431432405, 1.71928234], "properties": {"magmom": -0.0, "charge": 1.578, "forces": [0.0, -0.0, -0.0]}, "label": "Si"}, {"species": [{"element": "Tc", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.10568223, 1.2157162025, 0.85964117], "properties": {"magmom": 0.0, "charge": 11.545, "forces": [-0.0, -0.0, -0.0]}, "label": "Tc"}]} |
agm004338268 | Zn2TeBr | -8.436417 | 0.298416 | 0 | -0.000003 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.09956666, 0.0, 0.0], [0.0, 4.09956666, 0.0], [0.0, 0.0, 5.67979463]], "pbc": [true, true, true], "a": 4.09956666, "b": 4.09956666, "c": 5.67979463, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 95.45716628279132}, "properties": {}, "sites": [{"species": [{"element": "Br", "occu": 1}], "abc": [0.0, 0.0, 0.3753492], "xyz": [0.0, 0.0, 2.131906370534796], "properties": {"magmom": -0.0, "charge": 4.836, "forces": [-0.0, -0.0, -0.00423944]}, "label": "Br"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.5, 0.87494009], "xyz": [2.04978333, 2.04978333, 4.969480024753716], "properties": {"magmom": -0.0, "charge": 3.377, "forces": [-0.0, 0.0, 0.00064053]}, "label": "Te"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.0, 0.87514983], "xyz": [0.0, 0.0, 4.970671304879413], "properties": {"magmom": 0.0, "charge": 10.613, "forces": [-0.0, -0.0, -0.0001542]}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.5, 0.37456088], "xyz": [2.04978333, 2.04978333, 2.1274288748320744], "properties": {"magmom": -0.0, "charge": 10.589, "forces": [0.0, -0.0, 0.0037531]}, "label": "Zn"}]} |
agm004475441 | Cs2CrCuF6 | -49.105078 | 0.052751 | 1.1827 | 3.110322 | 10 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.75665949, 0.0, 0.0], [0.0, 6.75665949, 0.0], [3.37832975, 3.37832975, 3.91895313]], "pbc": [true, true, true], "a": 6.75665949, "b": 6.75665949, "c": 6.1793541276258726, "alpha": 56.858236609663905, "beta": 56.858236609663905, "gamma": 90.0, "volume": 178.90980188044722}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.75, 0.25, 0.5], "xyz": [6.756659492499999, 3.3783297474999996, 1.959476565], "properties": {"magmom": 0.0, "charge": 6.587, "forces": [0.0, 0.0, 0.0]}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.25, 0.75, 0.5], "xyz": [3.3783297474999996, 6.756659492499999, 1.959476565], "properties": {"magmom": 0.0, "charge": 6.587, "forces": [0.0, 0.0, 0.0]}, "label": "Cs"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.378329745, 3.378329745, 0.0], "properties": {"magmom": 2.954, "charge": 10.39, "forces": [0.0, 0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.083, "charge": 15.334, "forces": [0.0, 0.0, 0.0]}, "label": "Cu"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.24203011, 0.24203011, 0.51593977], "xyz": [3.3783297137964015, 3.3783297137964015, 2.02194377653298], "properties": {"magmom": 0.0, "charge": 6.092, "forces": [-0.0, -0.0, -0.00421663]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.75796989, 0.75796989, 0.48406023], "xyz": [6.756659526203598, 6.756659526203598, 1.8970093534670198], "properties": {"magmom": 0.0, "charge": 6.092, "forces": [0.0, 0.0, 0.00421663]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.29640902, 0.29640902, 0.0], "xyz": [2.0027348179046, 2.0027348179046, 0.0], "properties": {"magmom": 0.001, "charge": 6.085, "forces": [-0.00224162, -0.00224162, -0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.70359098, 0.70359098, 0.0], "xyz": [4.753924672095399, 4.753924672095399, 0.0], "properties": {"magmom": 0.001, "charge": 6.085, "forces": [0.00224162, 0.00224162, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.70359098, 0.29640902, 0.0], "xyz": [4.753924672095399, 2.0027348179046, 0.0], "properties": {"magmom": 0.001, "charge": 6.085, "forces": [0.00224162, -0.00224162, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.29640902, 0.70359098, 0.0], "xyz": [2.0027348179046, 4.753924672095399, 0.0], "properties": {"magmom": 0.001, "charge": 6.085, "forces": [-0.00224162, 0.00224162, -0.0]}, "label": "F"}]} |
agm001739617 | HfTeSeN2 | -26.257559 | 2.221883 | 0.1246 | 0 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.046028, 0.0, 0.0], [0.0, 4.046028, 0.0], [0.0, 0.0, 5.22821919]], "pbc": [true, true, true], "a": 4.046028, "b": 4.046028, "c": 5.22821919, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 85.58773920681614}, "properties": {}, "sites": [{"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.614109595], "properties": {"magmom": 0.0, "charge": 3.552, "forces": [0.0, 0.0, 0.0]}, "label": "Te"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.023014, 2.023014, 2.614109595], "properties": {"magmom": -0.0, "charge": 7.901, "forces": [0.0, 0.0, 0.0]}, "label": "Hf"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 3.724, "forces": [0.0, 0.0, 0.0]}, "label": "Se"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.023014, 0.0], "properties": {"magmom": 0.0, "charge": 3.517, "forces": [0.0, 0.0, 0.0]}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.023014, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 3.517, "forces": [0.0, 0.0, 0.0]}, "label": "N"}]} |
agm002552464 | Ni3AsRu | -27.180414 | 0.990055 | 0 | 3.266465 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.27910812, 0.0, 0.0], [0.0, 4.27910812, 0.0], [0.0, 0.0, 4.27910812]], "pbc": [true, true, true], "a": 4.27910812, "b": 4.27910812, "c": 4.27910812, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 78.35374876909171}, "properties": {}, "sites": [{"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.13955406, 2.13955406, 2.13955406], "properties": {"magmom": 2.313, "charge": 12.152, "forces": [0.0, 0.0, 0.0]}, "label": "Ru"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.023, "charge": 3.128, "forces": [0.0, 0.0, 0.0]}, "label": "As"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.13955406, 0.0], "properties": {"magmom": 0.205, "charge": 14.685, "forces": [0.0, 0.0, 0.0]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.13955406], "properties": {"magmom": 0.2, "charge": 14.694, "forces": [0.0, 0.0, 0.0]}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.13955406, 0.0, 0.0], "properties": {"magmom": 0.473, "charge": 14.325, "forces": [0.0, 0.0, 0.0]}, "label": "Ni"}]} |
agm005482626 | TaBe | -46.334427 | 0.272459 | 0 | -0.000006 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[1.49703766, 4.92574504, -0.00085148], [-1.49703766, 4.92574504, -0.00085148], [0.0, 1.70404307, 5.56129282]], "pbc": [true, true, true], "a": 5.14821198859964, "b": 5.14821198859964, "c": 5.816505876744094, "alpha": 73.73091198691868, "beta": 73.73091198691868, "gamma": 33.81026249596147, "volume": 82.02257806769026}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.30078079, 0.30078079, 0.38799692], "xyz": [-1.414814288935986e-17, 3.6243024316469077, 2.157252267723976], "properties": {"magmom": -0.0, "charge": 8.85, "forces": [0.0, 0.0015044, -0.00567749]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.00322415, 0.00322415, 0.53605157], "xyz": [-1.8026553624261963e-21, 0.945217644762552, 2.981134256792244], "properties": {"magmom": 0.0, "charge": 8.952, "forces": [0.0, 0.00270422, -0.00267953]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.30531824, 0.30531824, 0.89960686], "xyz": [1.1810934409945163e-17, 4.5408084481105195, 5.002457226590755], "properties": {"magmom": -0.0, "charge": 8.879, "forces": [0.0, 0.00026572, 0.0053903]}, "label": "Ta"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.98788595, 0.98788595, 0.0481791], "xyz": [7.718976728665439e-17, 9.814247898070214, 0.26625575264665], "properties": {"magmom": 0.0, "charge": 2.846, "forces": [0.0, 0.00228051, -0.00398831]}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.61813867, 0.61813867, 0.78568806], "xyz": [-4.118418746016346e-17, 7.428433269394137, 4.368388701408266], "properties": {"magmom": -0.0, "charge": 2.882, "forces": [0.0, -0.00018676, 0.0070202]}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.61798553, 0.61798553, 0.17581081], "xyz": [3.901370843198038e-18, 6.387667510790129, 0.9766829906932155], "properties": {"magmom": 0.0, "charge": 2.906, "forces": [0.0, -0.00656808, -6.517e-05]}, "label": "Be"}]} |
agm005236400 | CsCrCuF6 | -90.684635 | 0 | 0.0171 | 8.000882 | 18 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[-3.64496243, 3.72901384, 5.32018142], [3.64496243, -3.72901384, 5.32018142], [3.64496243, 3.72901384, -5.32018142]], "pbc": [true, true, true], "a": 7.449538621735997, "b": 7.449538621735997, "c": 7.449538621735997, "alpha": 121.41254169056874, "beta": 119.92459421306548, "gamma": 88.85078357500346, "volume": 289.2500781263862}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.13114301, 0.88114301, 0.25], "xyz": [3.6449624299999996, -1.8645069199999997, 4.055499920329748], "properties": {"magmom": 0.001, "charge": 6.567, "forces": [-0.0, -0.0, 0.00481114]}, "label": "Cs"}, {"species": [{"element": "Cs", "occu": 1}], "abc": [0.86885699, 0.11885699, 0.75], "xyz": [-5.551115123125783e-16, 5.59352076, 1.264681499670252], "properties": {"magmom": 0.001, "charge": 6.567, "forces": [0.0, -0.0, -0.00481114]}, "label": "Cs"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [3.64496243, 0.0, 0.0], "properties": {"magmom": 2.947, "charge": 10.418, "forces": [-0.0, -0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [0.0, 0.0, 5.32018142], "properties": {"magmom": 2.947, "charge": 10.418, "forces": [-0.0, -0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.822481215, 1.86450692, 2.66009071], "properties": {"magmom": 0.744, "charge": 15.089, "forces": [-0.0, -0.0, 0.0]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [-1.822481215, 1.86450692, 2.66009071], "properties": {"magmom": 0.744, "charge": 15.089, "forces": [-0.0, -0.0, 0.0]}, "label": "Cu"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.18940436, 0.43940436, 0.75], "xyz": [3.64496243, 1.86450692, -0.6447595961220178], "properties": {"magmom": -0.005, "charge": 6.113, "forces": [-0.0, -0.0, -0.0017188]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.56594805, 0.81594805, 0.75], "xyz": [3.64496243, 1.8645069200000002, 3.3618018905904625], "properties": {"magmom": 0.112, "charge": 6.072, "forces": [-0.0, -0.0, -0.00540433]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.57416118, 0.81346596, 0.1448347], "xyz": [1.4001739724797362, -0.35228023578590717, 6.611881248204465], "properties": {"magmom": 0.03, "charge": 6.091, "forces": [0.0005075, -0.00400681, 0.00228183]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.16863126, 0.42932649, 0.3551653], "xyz": [2.244788493969888, 0.35228019849576886, 1.2916998814062788], "properties": {"magmom": 0.03, "charge": 6.091, "forces": [-0.0005075, 0.00400681, 0.00228183]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.57416118, 0.42932649, 0.76069523], "xyz": [2.2447885304195117, 3.3767336042140927, 1.291699828204465], "properties": {"magmom": 0.03, "charge": 6.091, "forces": [-0.0005075, -0.00400681, 0.00228183]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.16863126, 0.81346596, 0.73930477], "xyz": [5.045136366030112, 0.3522801984957691, 1.291699881406279], "properties": {"magmom": 0.03, "charge": 6.091, "forces": [0.0005075, 0.00400681, 0.00228183]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.81059564, 0.56059564, 0.25], "xyz": [-1.1102230246251565e-16, 1.8645069200000002, 5.964941016122017], "properties": {"magmom": -0.005, "charge": 6.113, "forces": [0.0, 0.0, 0.0017188]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.43405195, 0.18405195, 0.25], "xyz": [0.0, 1.8645069200000002, 1.958379529409538], "properties": {"magmom": 0.112, "charge": 6.072, "forces": [-0.0, -0.0, 0.00540433]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.42583882, 0.18653404, 0.8551653], "xyz": [2.2447884575202637, 4.081294075785907, -1.2916998282044647], "properties": {"magmom": 0.03, "charge": 6.091, "forces": [-0.0005075, 0.00400681, -0.00228183]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.83136874, 0.57067351, 0.6448347], "xyz": [1.4001739360301118, 3.3767336415042313, 4.028481538593722], "properties": {"magmom": 0.03, "charge": 6.091, "forces": [0.0005075, -0.00400681, -0.00228183]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.42583882, 0.57067351, 0.23930477], "xyz": [1.4001738995804878, 0.3522802357859073, 4.028481591795535], "properties": {"magmom": 0.03, "charge": 6.091, "forces": [0.0005075, 0.00400681, -0.00228183]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.83136874, 0.18653404, 0.26069523], "xyz": [-1.4001739360301126, 3.376733641504231, 4.028481538593722], "properties": {"magmom": 0.03, "charge": 6.091, "forces": [-0.0005075, -0.00400681, -0.00228183]}, "label": "F"}]} |
agm005453303 | ReW4Se | -62.358781 | 1.038628 | 0 | -0.00119 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.72708666, 3.72708666], [3.72708666, 0.0, 3.72708666], [3.72708666, 3.72708666, 0.0]], "pbc": [true, true, true], "a": 5.270896502711841, "b": 5.270896502711841, "c": 5.270896502711841, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 103.54722585339776}, "properties": {}, "sites": [{"species": [{"element": "Re", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.59062999, 5.59062999, 5.59062999], "properties": {"magmom": -0.0, "charge": 10.902, "forces": [0.0, -0.0, -0.0]}, "label": "Re"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.3742771, 0.87716869, 0.3742771], "xyz": [4.664246909622161, 2.789926373106972, 4.664246909622161], "properties": {"magmom": -0.0, "charge": 10.253, "forces": [-0.0023475, 0.0023475, -0.0023475]}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.87716869, 0.3742771, 0.3742771], "xyz": [2.789926373106972, 4.664246909622161, 4.664246909622161], "properties": {"magmom": -0.0, "charge": 10.253, "forces": [0.0023475, -0.0023475, -0.0023475]}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.3742771, 0.3742771, 0.87716869], "xyz": [4.664246909622161, 4.664246909622161, 2.789926373106972], "properties": {"magmom": -0.0, "charge": 10.253, "forces": [-0.0023475, -0.0023475, 0.0023475]}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.3742771, 0.3742771, 0.3742771], "xyz": [2.789926373106972, 2.789926373106972, 2.789926373106972], "properties": {"magmom": -0.0, "charge": 10.253, "forces": [0.0023475, 0.0023475, 0.0023475]}, "label": "W"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 3.638, "forces": [-0.0, -0.0, -0.0]}, "label": "Se"}]} |
agm003946798 | YPbCl2 | -18.997412 | 0.338963 | 0 | 0.29694 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.20339763, 0.08297302, 0.04882165], [10.60526652, 3.61266175, 0.04882165], [10.60526652, 1.79713858, 3.13432631]], "pbc": [true, true, true], "a": 11.203811250259719, "b": 11.20381124589551, "c": 11.203811246781854, "alpha": 18.386797661486874, "beta": 18.386797665857504, "gamma": 18.38679763527465, "volume": 122.22090479963491}, "properties": {}, "sites": [{"species": [{"element": "Pb", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [8.1034826675, 1.3731933375, 0.8079924025], "properties": {"magmom": -0.001, "charge": 11.86, "forces": [-0.0, -0.0, 0.0]}, "label": "Pb"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [24.3104480025, 4.1195800125, 2.4239772075], "properties": {"magmom": 0.15, "charge": 9.164, "forces": [-0.0, -0.0, 0.0]}, "label": "Y"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.02979613, 0.02979613, 0.02979613], "xyz": [0.9658096920543072, 0.16366338879713552, 0.0963001866556093], "properties": {"magmom": 0.005, "charge": 5.136, "forces": [0.00383592, 0.00065002, 0.00038248]}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.47020387, 0.47020387, 0.47020387], "xyz": [15.241155642945694, 2.5827232862028646, 1.5196846183443908], "properties": {"magmom": 0.005, "charge": 5.136, "forces": [-0.00383592, -0.00065002, -0.00038248]}, "label": "Cl"}]} |
agm004893696 | CsCrCu2F8 | -56.256611 | 0.123087 | 0.2696 | 0.999819 | 12 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.40733878, -3.931e-05, 0.0], [2.70370344, 4.6828731, 0.0], [2.70368074, 1.56094459, 7.79672384]], "pbc": [true, true, true], "a": 5.407338780142887, "b": 5.407338787441697, "c": 8.398532026141329, "alpha": 71.22082126689924, "beta": 71.22082123406243, "gamma": 59.99999996461677, "volume": 197.42854438175297}, "properties": {}, "sites": [{"species": [{"element": "Cs", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [5.40736148, 3.12188919, 3.89836192], "properties": {"magmom": -0.0, "charge": 6.571, "forces": [-0.0, -0.0, 0.0]}, "label": "Cs"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 2.926, "charge": 10.442, "forces": [-0.0, -0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.2747017, 0.2747017, 0.17589491], "xyz": [2.7036807670368073, 1.56094461110348, 1.3714040381316543], "properties": {"magmom": -0.675, "charge": 15.148, "forces": [-0.0, -0.0, 0.01038932]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.7252983, 0.7252983, 0.82410509], "xyz": [8.111042192963192, 4.68283376889652, 6.425319801868346], "properties": {"magmom": -0.675, "charge": 15.148, "forces": [0.0, 0.0, -0.01038932]}, "label": "Cu"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.19699842, 0.19699842, 0.40900373], "xyz": [2.7036780092824526, 1.5609430173859327, 3.1888891323399235], "properties": {"magmom": -0.181, "charge": 6.043, "forces": [0.0, 0.0, -0.00311604]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.66423684, 0.26254307, 0.13806554], "xyz": [4.674877366899516, 1.4449424266726651, 1.0764588872004734], "properties": {"magmom": -0.031, "charge": 6.085, "forces": [0.00271183, 0.00210852, 0.00030636]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.80300158, 0.80300158, 0.59099627], "xyz": [8.111044950717547, 4.6828353626140675, 4.607834707660077], "properties": {"magmom": -0.181, "charge": 6.043, "forces": [-0.0, -0.0, 0.00311604]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.93515555, 0.66423684, 0.13806554], "xyz": [7.225887441485658, 3.3260127268287625, 1.0764588872004734], "properties": {"magmom": -0.031, "charge": 6.085, "forces": [-0.00318195, 0.00129426, 0.00030636]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.06484445, 0.33576316, 0.86193446], "xyz": [3.5888355185143412, 2.917765653171238, 6.720264952799527], "properties": {"magmom": -0.031, "charge": 6.085, "forces": [0.00318195, -0.00129426, -0.00030636]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.26254307, 0.93515555, 0.13806554], "xyz": [4.321327742657045, 4.594717106571052, 1.0764588872004734], "properties": {"magmom": -0.031, "charge": 6.085, "forces": [0.00047011, -0.00340277, 0.00030636]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.73745693, 0.06484445, 0.86193446], "xyz": [6.493395217342953, 1.649061273428948, 6.720264952799527], "properties": {"magmom": -0.031, "charge": 6.085, "forces": [-0.00047011, 0.00340277, -0.00030636]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.33576316, 0.73745693, 0.86193446], "xyz": [6.139845593100484, 4.798835953327335, 6.720264952799527], "properties": {"magmom": -0.031, "charge": 6.085, "forces": [-0.00271183, -0.00210852, -0.00030636]}, "label": "F"}]} |
agm005452704 | LiCa4Ag | -10.406174 | 0.527189 | 0 | 0.000149 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 4.87441225, 4.87441225], [4.87441225, 0.0, 4.87441225], [4.87441225, 4.87441225, 0.0]], "pbc": [true, true, true], "a": 6.893459912547553, "b": 6.893459912547553, "c": 6.893459912547553, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 231.6310443774457}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [7.311618375, 7.311618375, 7.311618375], "properties": {"magmom": 0.0, "charge": 2.13, "forces": [-0.0, -0.0, -0.0]}, "label": "Li"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.87557279, 0.37480907, 0.37480907], "xyz": [3.653947844438215, 6.0948766555617855, 6.0948766555617855], "properties": {"magmom": 0.0, "charge": 8.125, "forces": [-6.044e-05, 6.044e-05, 6.044e-05]}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.37480907, 0.37480907, 0.87557279], "xyz": [6.094876655561785, 6.094876655561785, 3.653947844438215], "properties": {"magmom": 0.0, "charge": 8.125, "forces": [6.044e-05, 6.044e-05, -6.044e-05]}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.37480907, 0.87557279, 0.37480907], "xyz": [6.0948766555617855, 3.653947844438215, 6.094876655561785], "properties": {"magmom": 0.0, "charge": 8.125, "forces": [6.044e-05, -6.044e-05, 6.044e-05]}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.37480907, 0.37480907, 0.37480907], "xyz": [3.653947844438215, 3.653947844438215, 3.653947844438215], "properties": {"magmom": 0.0, "charge": 8.125, "forces": [-6.044e-05, -6.044e-05, -6.044e-05]}, "label": "Ca"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 9.398, "forces": [-0.0, -0.0, -0.0]}, "label": "Ag"}]} |
agm002551405 | Ta3NbI | -36.444253 | 2.297648 | 0 | 0.470966 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.92582967, 0.0, 0.0], [0.0, 4.92582967, 0.0], [0.0, 0.0, 4.92582967]], "pbc": [true, true, true], "a": 4.92582967, "b": 4.92582967, "c": 4.92582967, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 119.5193357891577}, "properties": {}, "sites": [{"species": [{"element": "I", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.004, "charge": 4.854, "forces": [0.0, 0.0, 0.0]}, "label": "I"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.462914835, 2.462914835, 2.462914835], "properties": {"magmom": 0.556, "charge": 9.001, "forces": [0.0, 0.0, 0.0]}, "label": "Nb"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.462914835, 0.0], "properties": {"magmom": -0.04, "charge": 8.896, "forces": [0.0, 0.0, 0.0]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.462914835], "properties": {"magmom": -0.045, "charge": 8.816, "forces": [0.0, 0.0, 0.0]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.462914835, 0.0, 0.0], "properties": {"magmom": -0.058, "charge": 8.749, "forces": [0.0, 0.0, 0.0]}, "label": "Ta"}]} |
agm002047282 | SiCN | -91.850577 | 0.679307 | 1.8617 | 0 | 12 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.0510303, 0.0, 0.0], [0.0, 5.24481039, 0.0], [-2.67423387, 0.0, 6.04126084]], "pbc": [true, true, true], "a": 4.0510303, "b": 5.24481039, "c": 6.606690497395249, "alpha": 90.0, "beta": 113.87712995982373, "gamma": 90.0, "volume": 128.3579792016764}, "properties": {}, "sites": [{"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.2543, 0.0], "xyz": [0.0, 1.333755282177, 0.0], "properties": {"magmom": -0.0, "charge": 1.673, "forces": [-0.0, -0.00041358, -0.0]}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.7457, 0.0], "xyz": [0.0, 3.911055107823, 0.0], "properties": {"magmom": -0.0, "charge": 1.673, "forces": [-0.0, 0.00041358, -0.0]}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.7543, 0.5], "xyz": [-1.337116935, 3.9561604771769994, 3.02063042], "properties": {"magmom": -0.0, "charge": 1.673, "forces": [-0.0, -0.00041358, -0.0]}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.2457, 0.5], "xyz": [-1.337116935, 1.288649912823, 3.02063042], "properties": {"magmom": -0.0, "charge": 1.673, "forces": [-0.0, 0.00041358, -0.0]}, "label": "Si"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.70478, 0.0, 0.05508], "xyz": [2.7077883332744, 0.0, 0.3327526470672], "properties": {"magmom": -0.0, "charge": 2.491, "forces": [0.00048471, -0.0, 0.0003094]}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.29522, 0.0, 0.94492], "xyz": [-1.3309919032744002, 0.0, 5.7085081929328], "properties": {"magmom": -0.0, "charge": 2.491, "forces": [-0.00048471, 0.0, -0.0003094]}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.70478, 0.5, 0.55508], "xyz": [1.3706713982743997, 2.622405195, 3.3533830670672], "properties": {"magmom": -0.0, "charge": 2.491, "forces": [0.00048471, 0.0, 0.0003094]}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.29522, 0.5, 0.44492], "xyz": [0.006125031725599794, 2.622405195, 2.6878777729328], "properties": {"magmom": -0.0, "charge": 2.491, "forces": [-0.00048471, -0.0, -0.0003094]}, "label": "C"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.84995, 0.0, 0.30031], "xyz": [2.6400740299853, 0.0, 1.8142510428604], "properties": {"magmom": 0.0, "charge": 3.865, "forces": [0.00070145, -0.0, -0.00050218]}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.15005, 0.0, 0.69969], "xyz": [-1.2632775999853003, 0.0, 4.2270097971396], "properties": {"magmom": 0.0, "charge": 3.865, "forces": [-0.00070145, 0.0, 0.00050218]}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.84995, 0.5, 0.80031], "xyz": [1.3029570949852998, 2.622405195, 4.834881462860399], "properties": {"magmom": 0.0, "charge": 3.865, "forces": [0.00070145, 0.0, -0.00050218]}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.15005, 0.5, 0.19969], "xyz": [0.07383933501469993, 2.622405195, 1.2063793771395999], "properties": {"magmom": 0.0, "charge": 3.865, "forces": [-0.00070145, -0.0, 0.00050218]}, "label": "N"}]} |
agm001123268 | PrYGa2 | -19.632212 | 0.047847 | 0 | 0 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.65253369, 0.0, 0.0], [0.0, 3.65253369, 0.0], [0.0, 0.0, 7.2992416]], "pbc": [true, true, true], "a": 3.65253369, "b": 3.65253369, "c": 7.2992416, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 97.37919938688339}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.826266845, 1.826266845, 3.6496208], "properties": {"magmom": 0.0, "charge": 8.84, "forces": [0.0, 0.0, 0.0]}, "label": "Pr"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.826266845, 1.826266845, 0.0], "properties": {"magmom": -0.0, "charge": 9.106, "forces": [0.0, 0.0, 0.0]}, "label": "Y"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.0, 0.76635839], "xyz": [0.0, 0.0, 5.593835040797024], "properties": {"magmom": -0.0, "charge": 11.662, "forces": [0.0, 0.0, 0.00601927]}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.0, 0.23364161], "xyz": [0.0, 0.0, 1.7054065592029761], "properties": {"magmom": -0.0, "charge": 11.662, "forces": [0.0, -0.0, -0.00601927]}, "label": "Ga"}]} |
agm003006212 | As(PPb)2 | -42.576655 | 0.350511 | 0.0377 | 0 | 10 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.5130416, 0.0, 0.0], [0.0, 7.5130416, -0.0], [0.0, 0.0, 4.20871495]], "pbc": [true, true, true], "a": 7.5130416, "b": 7.5130416, "c": 4.20871495, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 237.56425742313488}, "properties": {}, "sites": [{"species": [{"element": "Pb", "occu": 1}], "abc": [0.15301649, 0.65301649, 0.5], "xyz": [1.149619254855984, 4.9061400548559835, 2.104357475], "properties": {"magmom": 0.0, "charge": 11.892, "forces": [-0.00573154, -0.00573154, 0.0]}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.65301649, 0.84698351, 0.5], "xyz": [4.9061400548559835, 6.363422345144016, 2.104357475], "properties": {"magmom": -0.0, "charge": 11.895, "forces": [-0.00573154, 0.00573154, -0.0]}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.84698351, 0.34698351, 0.5], "xyz": [6.363422345144016, 2.606901545144016, 2.104357475], "properties": {"magmom": 0.0, "charge": 11.892, "forces": [0.00573154, 0.00573154, -0.0]}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.34698351, 0.15301649, 0.5], "xyz": [2.606901545144016, 1.149619254855984, 2.104357475], "properties": {"magmom": -0.0, "charge": 11.895, "forces": [0.00573154, -0.00573154, 0.0]}, "label": "Pb"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.32928707, 0.82928707, 0.0], "xyz": [2.4739474552521123, 6.230468255252112, 0.0], "properties": {"magmom": -0.0, "charge": 2.426, "forces": [-0.00059545, -0.00059545, 0.0]}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.82928707, 0.67071293, 0.0], "xyz": [6.230468255252112, 5.039094144747888, 0.0], "properties": {"magmom": 0.0, "charge": 2.411, "forces": [-0.00059545, 0.00059545, -0.0]}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.67071293, 0.17071293, 0.0], "xyz": [5.039094144747888, 1.2825733447478882, 0.0], "properties": {"magmom": -0.0, "charge": 2.426, "forces": [0.00059545, 0.00059545, -0.0]}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.17071293, 0.32928707, 0.0], "xyz": [1.2825733447478882, 2.4739474552521123, 0.0], "properties": {"magmom": 0.0, "charge": 2.411, "forces": [0.00059545, -0.00059545, 0.0]}, "label": "P"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 2.578, "forces": [0.0, 0.0, 0.0]}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.7565208, 3.7565208, 0.0], "properties": {"magmom": 0.0, "charge": 2.584, "forces": [0.0, 0.0, 0.0]}, "label": "As"}]} |
agm003514520 | Sc2CrF8 | -74.081549 | 0.05697 | 2.8908 | 3.999998 | 11 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.23427079, -0.39979538, -0.33230426], [-0.53090352, 5.40385349, 0.21559472], [-0.53090352, 1.19991026, 5.27336031]], "pbc": [true, true, true], "a": 5.260024065546727, "b": 5.434148707224109, "c": 5.434148704138023, "alpha": 74.47711618666551, "beta": 100.09660448383603, "gamma": 100.09660453810021, "volume": 145.98895543871942}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.56307896, 0.31870307, 0.31870307], "xyz": [2.6089065893959655, 1.8795234138965076, 1.5622332820285725], "properties": {"magmom": 0.012, "charge": 9.283, "forces": [-0.0009446, 0.00099137, 0.00082401]}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.43692104, 0.68129693, 0.68129693], "xyz": [1.5635571606040344, 4.324444956103493, 3.5944174879714277], "properties": {"magmom": 0.012, "charge": 9.283, "forces": [0.0009446, -0.00099137, -0.00082401]}, "label": "Sc"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 3.811, "charge": 10.401, "forces": [0.0, -0.0, -0.0]}, "label": "Cr"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.68744111, 0.0449184, 0.65987471], "xyz": [3.22407577894743, 0.7596871076486688, 3.2610016658054795], "properties": {"magmom": 0.004, "charge": 6.117, "forces": [-0.00036594, -0.00031629, -0.00292597]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.31255889, 0.34012529, 0.9550816], "xyz": [0.9483879710525701, 2.8590398461810502, 5.005953968265893], "properties": {"magmom": 0.004, "charge": 6.117, "forces": [0.00036594, 0.00293448, -0.00022398]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.80786494, 0.17200542, 0.17200542], "xyz": [4.045947291832945, 0.8129024867235478, 0.6756730542296182], "properties": {"magmom": 0.001, "charge": 6.128, "forces": [-6.41e-06, -0.00056911, -0.00047303]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.19213506, 0.82799458, 0.82799458], "xyz": [0.1265164581670542, 5.391065883276453, 4.480977715770382], "properties": {"magmom": 0.001, "charge": 6.128, "forces": [6.41e-06, 0.00056911, 0.00047303]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.68744111, 0.65987471, 0.0449184], "xyz": [3.22407577894743, 3.34492852381895, 0.15069680173410657], "properties": {"magmom": 0.004, "charge": 6.117, "forces": [-0.00036594, -0.00293448, 0.00022398]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.31255889, 0.9550816, 0.34012529], "xyz": [0.9483879710525701, 5.444281262351332, 1.8956491041945207], "properties": {"magmom": 0.004, "charge": 6.117, "forces": [0.00036594, 0.00031629, 0.00292597]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.26400262, 0.44090869, 0.44090869], "xyz": [0.9137012513102922, 2.806109796298092, 2.3323987764690495], "properties": {"magmom": 0.001, "charge": 6.108, "forces": [0.00329062, 0.00241746, 0.00200936]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.73599738, 0.55909131, 0.55909131], "xyz": [3.2587624986897077, 3.397858573701908, 2.8242519935309507], "properties": {"magmom": 0.001, "charge": 6.108, "forces": [-0.00329062, -0.00241746, -0.00200936]}, "label": "F"}]} |
agm002880778 | Ta2OsRh | -76.830196 | 1.398268 | 0.0085 | 0 | 8 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.82041713, 0.0, 0.0], [0.0, 5.82041713, 0.0], [2.91020856, 2.91020856, 5.6709792]], "pbc": [true, true, true], "a": 5.82041713, "b": 5.82041713, "c": 7.007041659090317, "alpha": 65.46013430745421, "beta": 65.46013430745421, "gamma": 90.0, "volume": 192.11721167466087}, "properties": {}, "sites": [{"species": [{"element": "Rh", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.910208565, 2.910208565, 0.0], "properties": {"magmom": 0.0, "charge": 13.634, "forces": [-0.0, 0.0, -0.0]}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.25, 0.75, 0.5], "xyz": [2.9102085625000003, 5.820417127500001, 2.8354896], "properties": {"magmom": 0.0, "charge": 13.631, "forces": [0.0, 0.0, -0.0]}, "label": "Rh"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 12.833, "forces": [0.0, 0.0, -0.0]}, "label": "Os"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.75, 0.25, 0.5], "xyz": [5.820417127500001, 2.9102085625000003, 2.8354896], "properties": {"magmom": 0.0, "charge": 12.833, "forces": [-0.0, 0.0, -0.0]}, "label": "Os"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.62351676, 0.125, 0.25], "xyz": [4.356679770746099, 1.4551042812500001, 1.4177448], "properties": {"magmom": 0.0, "charge": 8.857, "forces": [-0.00073806, 0.0, -0.0]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.12648324, 0.625, 0.25], "xyz": [1.4637373567539012, 4.36531284625, 1.4177448], "properties": {"magmom": 0.0, "charge": 8.847, "forces": [0.00073806, -0.0, 0.0]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.375, 0.37648324, 0.75], "xyz": [4.36531284375, 4.373945919253901, 4.2532344], "properties": {"magmom": -0.0, "charge": 8.844, "forces": [0.0, 0.00073806, -0.0]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.875, 0.87351676, 0.75], "xyz": [7.2755214087499995, 7.266888333246099, 4.2532344], "properties": {"magmom": -0.0, "charge": 8.861, "forces": [-0.0, -0.00073806, -0.0]}, "label": "Ta"}]} |
agm046538654 | NaTl(CuS)2 | -22.990549 | 0.009205 | 0.491 | 0 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[1.96134724, -3.39715307, 0.0], [1.96134724, 3.39715307, 0.0], [0.0, 0.0, 9.06158247]], "pbc": [true, true, true], "a": 3.9226944791642953, "b": 3.9226944791642953, "c": 9.06158247, "alpha": 90.0, "beta": 90.0, "gamma": 119.99999998590513, "volume": 120.75458995944564}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.530791235], "properties": {"magmom": 0.0, "charge": 6.028, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 11.137, "forces": [0.0, 0.0, 0.0]}, "label": "Tl"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.33333333, 0.66666667, 0.73912065], "xyz": [1.96134724, 1.1323843793143538, 6.697602725255005], "properties": {"magmom": -0.0, "charge": 15.375, "forces": [-0.0, 0.0, 0.00330539]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.66666667, 0.33333333, 0.26087935], "xyz": [1.96134724, -1.132384379314354, 2.3639797447449946], "properties": {"magmom": -0.0, "charge": 15.375, "forces": [-0.0, -0.0, -0.00330539]}, "label": "Cu"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.33333333, 0.66666667, 0.28057932], "xyz": [1.96134724, 1.1323843793143538, 2.5424926475565206], "properties": {"magmom": 0.0, "charge": 3.697, "forces": [0.0, 0.0, 0.00089556]}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.66666667, 0.33333333, 0.71942068], "xyz": [1.96134724, -1.132384379314354, 6.51908982244348], "properties": {"magmom": 0.0, "charge": 3.697, "forces": [0.0, -0.0, -0.00089556]}, "label": "S"}]} |
agm001716777 | TaTeOsI2 | -21.719733 | 1.851908 | 0.0025 | 3.823507 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.521445, 0.0, 0.0], [0.0, 5.521445, 0.0], [0.0, 0.0, 5.38988657]], "pbc": [true, true, true], "a": 5.521445, "b": 5.521445, "c": 5.38988657, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 164.3179947792198}, "properties": {}, "sites": [{"species": [{"element": "I", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.7607225, 0.0], "properties": {"magmom": 0.058, "charge": 4.312, "forces": [0.0, 0.0, 0.0]}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.7607225, 0.0, 0.0], "properties": {"magmom": 0.058, "charge": 4.312, "forces": [0.0, 0.0, 0.0]}, "label": "I"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.694943285], "properties": {"magmom": 0.056, "charge": 3.418, "forces": [0.0, 0.0, 0.0]}, "label": "Te"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.7607225, 2.7607225, 2.694943285], "properties": {"magmom": 3.266, "charge": 11.911, "forces": [0.0, 0.0, 0.0]}, "label": "Os"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.163, "charge": 8.745, "forces": [0.0, 0.0, 0.0]}, "label": "Ta"}]} |
agm001741355 | CrNiO2F | -27.06771 | 0.809491 | 0 | 0.99997 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.8053176, 0.0, 0.0], [0.0, 3.8053176, 0.0], [0.0, 0.0, 3.87838279]], "pbc": [true, true, true], "a": 3.8053176, "b": 3.8053176, "c": 3.87838279, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 56.16069718738822}, "properties": {}, "sites": [{"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.9026588, 1.9026588, 1.939191395], "properties": {"magmom": -1.206, "charge": 14.4, "forces": [0.0, 0.0, 0.0]}, "label": "Ni"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 1.939191395], "properties": {"magmom": -0.004, "charge": 6.129, "forces": [0.0, 0.0, 0.0]}, "label": "F"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 1.9026588, 0.0], "properties": {"magmom": -0.185, "charge": 4.981, "forces": [0.0, 0.0, 0.0]}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [1.9026588, 0.0, 0.0], "properties": {"magmom": -0.185, "charge": 4.981, "forces": [0.0, 0.0, 0.0]}, "label": "O"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 2.575, "charge": 10.663, "forces": [0.0, 0.0, 0.0]}, "label": "Cr"}]} |
agm001143977 | AcInAs2 | -18.279085 | 0.329562 | 0.1746 | -0.000094 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.23648243, 0.0, 0.0], [0.0, 4.23648243, 0.0], [0.0, 0.0, 6.68803511]], "pbc": [true, true, true], "a": 4.23648243, "b": 4.23648243, "c": 6.68803511, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 120.03540539009938}, "properties": {}, "sites": [{"species": [{"element": "Ac", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.118241215, 2.118241215, 3.344017555], "properties": {"magmom": -0.0, "charge": 8.32, "forces": [-0.0, 0.0, 0.0]}, "label": "Ac"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.0, 0.69311388], "xyz": [0.0, 0.0, 4.635569964668327], "properties": {"magmom": 0.0, "charge": 2.731, "forces": [0.0, 0.0, -0.00285568]}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.0, 0.30688612], "xyz": [0.0, 0.0, 2.052465145331673], "properties": {"magmom": 0.0, "charge": 2.731, "forces": [-0.0, -0.0, 0.00285568]}, "label": "As"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.118241215, 2.118241215, 0.0], "properties": {"magmom": -0.0, "charge": 11.239, "forces": [-0.0, 0.0, 0.0]}, "label": "In"}]} |
agm002648936 | SnSbBr2 | -11.041055 | 0.67702 | 0 | -0 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.81362808, 3.81362808], [3.81362808, 0.0, 3.81362808], [3.81362808, 3.81362808, 0.0]], "pbc": [true, true, true], "a": 5.393284552582867, "b": 5.393284552582867, "c": 5.393284552582867, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 110.92897643340874}, "properties": {}, "sites": [{"species": [{"element": "Sb", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.81362808, 3.81362808, 3.81362808], "properties": {"magmom": -0.0, "charge": 2.257, "forces": [0.0, 0.0, 0.0]}, "label": "Sb"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 11.943, "forces": [0.0, 0.0, 0.0]}, "label": "Sn"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.90681404, 1.90681404, 1.90681404], "properties": {"magmom": -0.0, "charge": 4.793, "forces": [-0.0, 0.0, -0.0]}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.7204421199999995, 5.7204421199999995, 5.7204421199999995], "properties": {"magmom": -0.0, "charge": 4.793, "forces": [-0.0, -0.0, -0.0]}, "label": "Br"}]} |
agm005461787 | Ta2Be | -54.373175 | 0.24898 | 0.0134 | 0.000001 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[1.75580489, -6.11149185, -0.0], [1.75580489, 6.11149185, 0.0], [0.0, 0.0, 4.30407748]], "pbc": [true, true, true], "a": 6.358709259304464, "b": 6.358709259304464, "c": 4.30407748, "alpha": 90.0, "beta": 90.0, "gamma": 147.9417458860329, "volume": 92.37055807866388}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.42702249, 0.57297751, 0.25], "xyz": [1.75580489, 0.8920029151965871, 1.07601937], "properties": {"magmom": 0.0, "charge": 8.871, "forces": [0.0, 0.00074182, 0.0]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.57297751, 0.42702249, 0.75], "xyz": [1.75580489, -0.892002915196587, 3.22805811], "properties": {"magmom": 0.0, "charge": 8.871, "forces": [-0.0, -0.00074182, -0.0]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.7440124, 0.2559876, 0.25], "xyz": [1.75580489, -2.98255958779788, 1.07601937], "properties": {"magmom": -0.0, "charge": 8.985, "forces": [-0.0, -0.00337274, -0.0]}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.2559876, 0.7440124, 0.75], "xyz": [1.75580489, 2.9825595877978803, 3.22805811], "properties": {"magmom": -0.0, "charge": 8.985, "forces": [0.0, 0.00337274, 0.0]}, "label": "Ta"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.09018947, 0.90981053, 0.25], "xyz": [1.75580489, 5.009107428278361, 1.07601937], "properties": {"magmom": 0.0, "charge": 2.843, "forces": [-0.0, -0.00417181, -0.0]}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.90981053, 0.09018947, 0.75], "xyz": [1.75580489, -5.0091074282783605, 3.22805811], "properties": {"magmom": 0.0, "charge": 2.843, "forces": [0.0, 0.00417181, 0.0]}, "label": "Be"}]} |
agm003480351 | Pr5YTl2 | -36.054109 | 0.099924 | 0.0134 | -0.000008 | 8 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.72941291, -0.0, -0.0], [1.86470646, 8.37879736, -0.80368084], [1.86470646, 1.75441863, 8.23238504]], "pbc": [true, true, true], "a": 3.72941291, "b": 8.621326943950788, "c": 8.621326948798115, "alpha": 81.05190496203242, "beta": 77.50878258163497, "gamma": 77.50878257449838, "volume": 262.5039716838053}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [1.86470646, 5.066607995, 3.7143521], "properties": {"magmom": 0.0, "charge": 8.923, "forces": [-0.0, -0.0, 0.0]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.63913931, 0.58067579, 0.14104459], "xyz": [3.729411048902147, 5.112816032624626, 0.6944553660140701], "properties": {"magmom": -0.0, "charge": 8.883, "forces": [-0.0, -0.00026633, -0.0021097]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.36086069, 0.41932421, 0.85895541], "xyz": [3.7294147810978533, 5.020399957375373, 6.73424883398593], "properties": {"magmom": -0.0, "charge": 8.883, "forces": [0.0, 0.00026633, 0.0021097]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.36086069, 0.85895541, 0.41932421], "xyz": [3.729414781097853, 7.93268352769975, 2.761712347882474], "properties": {"magmom": -0.0, "charge": 8.883, "forces": [0.0, 0.00209208, -0.00038074]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.63913931, 0.14104459, 0.58067579], "xyz": [3.729411048902147, 2.20053246230025, 4.666991852117526], "properties": {"magmom": -0.0, "charge": 8.883, "forces": [-0.0, -0.00209208, 0.00038074]}, "label": "Pr"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 8.894, "forces": [-0.0, -0.0, -0.0]}, "label": "Y"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.72097266, 0.77902734, 0.77902734], "xyz": [5.594119372790273, 7.894052298335167, 5.787163672572828], "properties": {"magmom": -0.0, "charge": 11.305, "forces": [0.0, 0.0029487, 0.00216171]}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.27902734, 0.22097266, 0.22097266], "xyz": [1.8647064572097265, 2.2391636916648334, 1.641540527427172], "properties": {"magmom": -0.0, "charge": 11.305, "forces": [-0.0, -0.0029487, -0.00216171]}, "label": "Tl"}]} |
agm002500485 | K3TePd | -12.488549 | 0.462597 | 0 | 0.81402 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.88226067, 0.0, 0.0], [0.0, 5.88226067, 0.0], [0.0, 0.0, 5.88226067]], "pbc": [true, true, true], "a": 5.88226067, "b": 5.88226067, "c": 5.88226067, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 203.53204608959032}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.941130335, 0.0], "properties": {"magmom": 0.018, "charge": 7.572, "forces": [0.0, 0.0, 0.0]}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.941130335], "properties": {"magmom": 0.015, "charge": 7.583, "forces": [0.0, 0.0, 0.0]}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.941130335, 0.0, 0.0], "properties": {"magmom": 0.021, "charge": 7.561, "forces": [0.0, 0.0, 0.0]}, "label": "K"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.941130335, 2.941130335, 2.941130335], "properties": {"magmom": 0.121, "charge": 3.333, "forces": [0.0, 0.0, 0.0]}, "label": "Te"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.149, "charge": 8.743, "forces": [0.0, 0.0, 0.0]}, "label": "Pd"}]} |
agm003790928 | MoAs2Ru | -29.536448 | 0.286745 | 0.0007 | 0.000038 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.10698075, 0.0, 0.0], [0.0, 3.10707541, 0.0], [0.0, 0.0, 6.18578772]], "pbc": [true, true, true], "a": 3.10698075, "b": 3.10707541, "c": 6.18578772, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 59.715265623522505}, "properties": {}, "sites": [{"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.5, 0.75], "xyz": [1.553490375, 1.553537705, 4.63934079], "properties": {"magmom": -0.0, "charge": 12.655, "forces": [-0.0, -0.0, -0.0]}, "label": "Ru"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.5, 0.25], "xyz": [1.553490375, 1.553537705, 1.54644693], "properties": {"magmom": 0.0, "charge": 10.709, "forces": [-0.0, -0.0, 0.0]}, "label": "Mo"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.0, 0.00468801], "xyz": [0.0, 0.0, 0.028999034689237202], "properties": {"magmom": -0.0, "charge": 2.784, "forces": [0.0, 0.0, -0.00186809]}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.0, 0.49531199], "xyz": [0.0, 0.0, 3.0638948253107627], "properties": {"magmom": -0.0, "charge": 2.784, "forces": [-0.0, 0.0, 0.00186809]}, "label": "As"}]} |
agm007917241 | Na4Pd3 | -21.577639 | 0.018144 | 0.2669 | -0.000001 | 7 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.76838074, -4.79497609, 0.0], [2.76838074, 4.79497609, 0.0], [0.0, 0.0, 5.42971862]], "pbc": [true, true, true], "a": 5.536761474478978, "b": 5.536761474478978, "c": 5.42971862, "alpha": 90.0, "beta": 90.0, "gamma": 119.99999993402861, "volume": 144.15163903958}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.23489128], "xyz": [0.0, 0.0, 1.2753935566916337], "properties": {"magmom": 0.0, "charge": 6.09, "forces": [0.0, 0.0, -0.00284725]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.76510872], "xyz": [0.0, 0.0, 4.154325063308367], "properties": {"magmom": 0.0, "charge": 6.09, "forces": [-0.0, 0.0, 0.00284725]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.66666667, 0.33333333, 0.5], "xyz": [2.76838074, -1.5983253952998406, 2.71485931], "properties": {"magmom": 0.0, "charge": 6.074, "forces": [-0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.33333333, 0.66666667, 0.5], "xyz": [2.76838074, 1.5983253952998404, 2.71485931], "properties": {"magmom": 0.0, "charge": 6.074, "forces": [0.0, -0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [1.38419037, 2.397488045, 0.0], "properties": {"magmom": -0.0, "charge": 8.566, "forces": [-0.0, 0.0, 0.0]}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.76838074, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 8.566, "forces": [-0.0, 0.0, 0.0]}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [1.38419037, -2.397488045, 0.0], "properties": {"magmom": -0.0, "charge": 8.566, "forces": [-0.0, 0.0, 0.0]}, "label": "Pd"}]} |
agm001998937 | PrY2Ta | -26.9406 | 0.66241 | 0.0009 | 0.384819 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.31592189, -0.0, 0.0], [1.65796095, 2.87167259, 0.0], [1.65796095, 0.9572242, 11.92470138]], "pbc": [true, true, true], "a": 3.31592189, "b": 3.315921889291455, "c": 12.077401031801687, "alpha": 82.10963613453528, "beta": 82.10963613981316, "gamma": 59.99999989317125, "volume": 113.54989234306422}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.315921895, 1.914448395, 5.96235069], "properties": {"magmom": 0.001, "charge": 9.09, "forces": [0.0, 0.0, -0.0]}, "label": "Pr"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.08169695, 0.08169695, 0.75491014], "xyz": [1.6579625905643711, 0.9572251468349885, 9.002077988233994], "properties": {"magmom": 0.035, "charge": 9.25, "forces": [-0.0, -0.0, 0.00465761]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.91830305, 0.91830305, 0.24508986], "xyz": [4.9738811994356285, 2.8716716431650116, 2.922623391766007], "properties": {"magmom": 0.035, "charge": 9.25, "forces": [0.0, 0.0, -0.00465761]}, "label": "Y"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.196, "charge": 8.552, "forces": [0.0, 0.0, -0.0]}, "label": "Ta"}]} |
agm001937166 | PrYLu2 | -20.149632 | 0.037739 | 0.0309 | 0.000012 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.56178147, 0.0, 0.0], [1.78089074, 3.08459324, 0.0], [1.78089074, 1.02819775, 11.50474359]], "pbc": [true, true, true], "a": 3.56178147, "b": 3.5617814761817495, "c": 11.687082078627194, "alpha": 81.23505832584215, "beta": 81.23505833700496, "gamma": 59.99999996453833, "volume": 126.39855716332639}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 8.943, "forces": [-0.0, -0.0, 0.0]}, "label": "Pr"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.561781475, 2.056395495, 5.752371795], "properties": {"magmom": 0.0, "charge": 9.095, "forces": [-0.0, -0.0, 0.0]}, "label": "Y"}, {"species": [{"element": "Lu", "occu": 1}], "abc": [0.75103213, 0.75103213, 0.74690262], "xyz": [5.342670449407847, 3.084592224573906, 8.592923129799205], "properties": {"magmom": 0.0, "charge": 7.744, "forces": [0.0, -0.0, -0.00272214]}, "label": "Lu"}, {"species": [{"element": "Lu", "occu": 1}], "abc": [0.24896787, 0.24896787, 0.25309738], "xyz": [1.7808925005921539, 1.0281987654260938, 2.911820460200794], "properties": {"magmom": 0.0, "charge": 7.744, "forces": [-0.0, 0.0, 0.00272214]}, "label": "Lu"}]} |
agm001053035 | UPdRh | -49.44231 | 0.305995 | 0.0001 | 2.774759 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.03766418, 0.0, -0.0], [2.51883209, 4.36274516, -0.0], [2.51883209, 1.45424839, 5.25961907]], "pbc": [true, true, true], "a": 5.03766418, "b": 5.037664183797606, "c": 6.010236787260467, "alpha": 65.22283072680135, "beta": 65.22283076375655, "gamma": 60.0000000249369, "volume": 115.59614470325286}, "properties": {}, "sites": [{"species": [{"element": "Rh", "occu": 1}], "abc": [0.58407779, 0.58407779, 0.24776562], "xyz": [5.03766163597959, 2.908495305368348, 1.3031527798423734], "properties": {"magmom": -0.146, "charge": 13.498, "forces": [0.0, 0.0, 0.00712659]}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.41592221, 0.41592221, 0.75223438], "xyz": [5.037666724020411, 2.908498244631652, 3.9564662901576266], "properties": {"magmom": -0.146, "charge": 13.498, "forces": [-0.0, -0.0, -0.00712659]}, "label": "Rh"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.25803496, 0.25803496, 0.22589413], "xyz": [2.518829596356231, 1.4542469477137443, 1.1881170739490592], "properties": {"magmom": 1.439, "charge": 12.048, "forces": [0.0, 0.0, 0.00504263]}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.74196504, 0.74196504, 0.77410587], "xyz": [7.556498763643769, 4.362746602286255, 4.071501996050941], "properties": {"magmom": 1.439, "charge": 12.048, "forces": [-0.0, -0.0, -0.00504263]}, "label": "U"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.91302598, 0.91302598, 0.26092106], "xyz": [7.556493751167911, 4.362743706621351, 1.3723453829406143], "properties": {"magmom": -0.048, "charge": 8.667, "forces": [0.0, 0.0, 0.00091624]}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.08697402, 0.08697402, 0.73907894], "xyz": [2.51883460883209, 1.4542498433786497, 3.887273687059386], "properties": {"magmom": -0.048, "charge": 8.667, "forces": [-0.0, -0.0, -0.00091624]}, "label": "Pd"}]} |
agm005267022 | Na2LiCrF6 | -51.311487 | 0.058146 | 4.0352 | 3.000002 | 10 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.9230841, 3.9230841], [3.9230841, 0.0, 3.9230841], [3.9230841, 3.9230841, 0.0]], "pbc": [true, true, true], "a": 5.548078740550247, "b": 5.548078740550247, "c": 5.548078740550247, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 120.75714885865439}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.88462615, 5.88462615, 5.88462615], "properties": {"magmom": 0.0, "charge": 5.981, "forces": [-0.0, 0.0, -0.0]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.96154205, 1.96154205, 1.96154205], "properties": {"magmom": 0.0, "charge": 5.981, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.9230841, 3.9230841, 3.9230841], "properties": {"magmom": -0.004, "charge": 2.261, "forces": [-0.0, 0.0, -0.0]}, "label": "Li"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 2.927, "charge": 10.529, "forces": [-0.0, 0.0, 0.0]}, "label": "Cr"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.75399985, 0.24600015, 0.24600015], "xyz": [1.93015855412523, 3.9230841, 3.9230841], "properties": {"magmom": 0.002, "charge": 6.109, "forces": [0.00304779, 0.0, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.24600015, 0.24600015, 0.75399985], "xyz": [3.9230841, 3.9230841, 1.93015855412523], "properties": {"magmom": 0.002, "charge": 6.109, "forces": [0.0, 0.0, 0.00304779]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.24600015, 0.75399985, 0.75399985], "xyz": [5.91600964587477, 3.9230841, 3.9230841], "properties": {"magmom": 0.002, "charge": 6.109, "forces": [-0.00304779, 0.0, -0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.24600015, 0.75399985, 0.24600015], "xyz": [3.9230841, 1.93015855412523, 3.9230841], "properties": {"magmom": 0.002, "charge": 6.109, "forces": [0.0, 0.00304779, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.75399985, 0.24600015, 0.75399985], "xyz": [3.9230841, 5.91600964587477, 3.9230841], "properties": {"magmom": 0.002, "charge": 6.109, "forces": [-0.0, -0.00304779, -0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.75399985, 0.75399985, 0.24600015], "xyz": [3.9230841, 3.9230841, 5.91600964587477], "properties": {"magmom": 0.002, "charge": 6.109, "forces": [-0.0, 0.0, -0.00304779]}, "label": "F"}]} |
agm001936853 | PrY2Zr | -25.880568 | 0.101295 | 0 | 0.000031 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.48961916, 0.0, 0.0], [1.74480958, 3.02209884, 0.0], [1.74480958, 1.00736628, 11.47646217]], "pbc": [true, true, true], "a": 3.48961916, "b": 3.489619158187484, "c": 11.651966839636213, "alpha": 81.38792136522217, "beta": 81.38792136371978, "gamma": 59.99999998281831, "volume": 121.03047183443367}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.48961916, 2.01473256, 5.738231085], "properties": {"magmom": 0.0, "charge": 8.954, "forces": [0.0, 0.0, 0.0]}, "label": "Pr"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.74357009, 0.74357009, 0.76928873], "xyz": [5.23442699519042, 3.02209783263372, 8.828713007652343], "properties": {"magmom": -0.0, "charge": 9.137, "forces": [0.0, 0.0, 0.00145238]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.25642991, 0.25642991, 0.23071127], "xyz": [1.7448113248095798, 1.00736728736628, 2.647749162347656], "properties": {"magmom": -0.0, "charge": 9.137, "forces": [-0.0, -0.0, -0.00145238]}, "label": "Y"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 9.837, "forces": [0.0, 0.0, 0.0]}, "label": "Zr"}]} |
agm005440343 | Ba4SiIr | -16.140715 | 1.33577 | 0 | -0.000129 | 6 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 4.76054305, 4.76054305], [4.76054305, 0.0, 4.76054305], [4.76054305, 4.76054305, 0.0]], "pbc": [true, true, true], "a": 6.732424545570979, "b": 6.732424545570979, "c": 6.732424545570979, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 215.7741856808386}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.87423422, 0.37525526, 0.37525526], "xyz": [3.5728376399378856, 5.948248460062113, 5.948248460062113], "properties": {"magmom": 0.0, "charge": 8.139, "forces": [5.321e-05, -5.321e-05, -5.321e-05]}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.37525526, 0.37525526, 0.87423422], "xyz": [5.948248460062113, 5.948248460062113, 3.5728376399378856], "properties": {"magmom": 0.0, "charge": 8.139, "forces": [-5.321e-05, -5.321e-05, 5.321e-05]}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.37525526, 0.87423422, 0.37525526], "xyz": [5.948248460062113, 3.5728376399378856, 5.948248460062113], "properties": {"magmom": 0.0, "charge": 8.139, "forces": [-5.321e-05, 5.321e-05, -5.321e-05]}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.37525526, 0.37525526, 0.37525526], "xyz": [3.5728376399378856, 3.5728376399378856, 3.5728376399378856], "properties": {"magmom": 0.0, "charge": 8.139, "forces": [5.321e-05, 5.321e-05, 5.321e-05]}, "label": "Ba"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 1.496, "forces": [0.0, -0.0, 0.0]}, "label": "Si"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [7.140814575, 7.140814575, 7.140814575], "properties": {"magmom": -0.0, "charge": 7.678, "forces": [0.0, -0.0, 0.0]}, "label": "Ir"}]} |
agm003692379 | Pr12Tl6Rh | -82.931819 | 0.144354 | 0 | -0.000047 | 19 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.62319616, 0.34369823, 0.41174214], [-0.96758001, 8.57562997, 0.41174215], [-0.96758, -1.12729838, 8.51117849]], "pbc": [true, true, true], "a": 8.639859494054038, "b": 8.639859492850588, "c": 8.639859488590618, "alpha": 94.01504115021149, "beta": 94.01504113188318, "gamma": 94.01504115909718, "volume": 639.95763314904}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.80134688, 0.5733249, 0.45620468], "xyz": [5.914019101694333, 4.677764902546857, 4.448849765681391], "properties": {"magmom": -0.0, "charge": 8.764, "forces": [7.579e-05, -0.00439302, -0.0011893]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.45620468, 0.80134688, 0.5733249], "xyz": [2.6038375158441602, 6.382542830544048, 5.397457535149609], "properties": {"magmom": -0.0, "charge": 8.764, "forces": [-0.00039219, 1.652e-05, -0.00453484]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.5733249, 0.45620468, 0.80134688], "xyz": [3.7271113331255386, 3.205936239965132, 7.24430704510916], "properties": {"magmom": -0.0, "charge": 8.764, "forces": [-0.00435374, -0.00106453, -0.00079409]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.19865312, 0.4266751, 0.54379532], "xyz": [0.7740170483056683, 3.1142649174531423, 4.885813014318608], "properties": {"magmom": -0.0, "charge": 8.764, "forces": [-7.579e-05, 0.00439302, 0.0011893]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.54379532, 0.19865312, 0.4266751], "xyz": [4.0841986341558405, 1.4094869894559519, 3.937205244850392], "properties": {"magmom": -0.0, "charge": 8.764, "forces": [0.00039219, -1.652e-05, 0.00453484]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.4266751, 0.54379532, 0.19865312], "xyz": [2.9609248168744626, 4.586093580034867, 2.090355734890841], "properties": {"magmom": -0.0, "charge": 8.764, "forces": [0.00435374, 0.00106453, 0.00079409]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.97158693, 0.0865392, 0.3172172], "xyz": [7.987518065504798, 0.7184624295638219, 3.135567327319538], "properties": {"magmom": -0.0, "charge": 8.779, "forces": [0.00179517, -0.0022072, -0.00075313]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.9134608, 0.6827828, 0.02841307], "xyz": [7.1888127561481, 6.137217495033074, 0.8990694728719962], "properties": {"magmom": -0.0, "charge": 8.779, "forces": [0.00245385, 0.00099829, -0.00128205]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.6827828, 0.02841307, 0.9134608], "xyz": [4.976431699655318, -0.5514116655673521, 8.067457222175285], "properties": {"magmom": -0.0, "charge": 8.779, "forces": [0.00061474, -0.00172187, 0.00230626]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.02841307, 0.9134608, 0.6827828], "xyz": [-1.2994819155047967, 7.073567390436177, 6.199095452680463], "properties": {"magmom": -0.0, "charge": 8.779, "forces": [-0.00179517, 0.0022072, 0.00075313]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0865392, 0.3172172, 0.97158693], "xyz": [-0.5007766061480999, 1.6548123249669262, 8.435593307128004], "properties": {"magmom": -0.0, "charge": 8.779, "forces": [-0.00245385, -0.00099829, 0.00128205]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.3172172, 0.97158693, 0.0865392], "xyz": [1.7116044503446828, 8.34344148556735, 1.2672055578247154], "properties": {"magmom": -0.0, "charge": 8.779, "forces": [-0.00061474, 0.00172187, -0.00230626]}, "label": "Pr"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.65483024, 0.85967293, 0.2667764], "xyz": [4.55679975970175, 7.296564333801955, 2.8941663421689494], "properties": {"magmom": -0.0, "charge": 11.351, "forces": [0.00094494, 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agm006281556 | Mg2Bi3H2 | -21.22472 | 0.180843 | 0 | 0 | 7 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.19305297, 0.36000105, 0.27502769], [-0.68609382, 6.54234104, -0.6508377], [-0.58544701, -1.78856804, 8.84194152]], "pbc": [true, true, true], "a": 3.225031512325679, "b": 6.61033590109094, "c": 9.040002968933546, "alpha": 106.58240124436446, "beta": 90.16011180849776, "gamma": 90.03892363215017, "volume": 184.70358130822828}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.98674982, 0.81402243, 0.3283878], "xyz": [2.399995029203105, 5.093499398750926, 2.645172760994361], "properties": {"magmom": -0.0, "charge": 6.277, "forces": [0.01311625, -0.00481445, -0.01418]}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.01325018, 0.18597757, 0.6716122], "xyz": [-0.4784828892031048, 0.020274651249073954, 5.82095874900564], "properties": {"magmom": -0.0, "charge": 6.277, "forces": [-0.01311625, 0.00481445, 0.01418]}, "label": "Mg"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 3.662, "forces": [-0.0, 0.0, 0.0]}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.00301326, 0.71101647, 0.65036304], "xyz": [-0.8589556043753436, 3.4895784608196108, 5.288544372389672], "properties": {"magmom": 0.0, "charge": 3.77, "forces": [0.00074899, 0.0012352, -0.00242222]}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.99698674, 0.28898353, 0.34963696], "xyz": [2.780467744375344, 1.6241955891803899, 3.177587137610329], "properties": {"magmom": 0.0, "charge": 3.77, "forces": [-0.00074899, -0.0012352, 0.00242222]}, "label": "Bi"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.48649845, 0.70725416, 0.25357197], "xyz": [0.919719660671296, 4.34870714812026, 1.915561403933443], "properties": {"magmom": -0.0, "charge": 0.561, "forces": [0.00058215, 0.00627808, 0.00847685]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.51350155, 0.29274584, 0.74642803], "xyz": [1.0017924793287045, 0.7650669018797396, 6.550570106066558], "properties": {"magmom": -0.0, "charge": 0.561, "forces": [-0.00058215, -0.00627808, -0.00847685]}, "label": "H"}]} |
agm004458323 | RbRu | -49.38145 | 1.006586 | 0 | 0.000304 | 12 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.45702, 0.0, 0.0], [0.0, 6.11662, 0.0], [0.0, 0.0, 17.6688]], "pbc": [true, true, true], "a": 3.45702, "b": 6.11662, "c": 17.6688, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 373.6116821381011}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.0, 0.18761], "xyz": [1.72851, 0.0, 3.314843568], "properties": {"magmom": 0.0, "charge": 7.315, "forces": [0.0, -0.0, -0.00120967]}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.0, 0.81239], "xyz": [1.72851, 0.0, 14.353956432], "properties": {"magmom": 0.0, "charge": 7.315, "forces": [0.0, -0.0, 0.00120967]}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.5, 0.68761], "xyz": [0.0, 3.05831, 12.149243568000001], "properties": {"magmom": 0.0, "charge": 7.315, "forces": [0.0, 0.0, -0.00120967]}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.5, 0.31239], "xyz": [0.0, 3.05831, 5.519556432], "properties": {"magmom": 0.0, "charge": 7.315, "forces": [-0.0, 0.0, 0.00120967]}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 7.341, "forces": [-0.0, 0.0, -0.0]}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.72851, 3.05831, 8.8344], "properties": {"magmom": -0.0, "charge": 7.341, "forces": [-0.0, 0.0, -0.0]}, "label": "Rb"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.0, 0.4058], "xyz": [1.72851, 0.0, 7.16999904], "properties": {"magmom": 0.0, "charge": 12.605, "forces": [-0.0, -0.0, 0.00397215]}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.0, 0.5942], "xyz": [1.72851, 0.0, 10.49880096], "properties": {"magmom": 0.0, "charge": 12.605, "forces": [-0.0, 0.0, -0.00397215]}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.0, 0.5, 0.9058], "xyz": [0.0, 3.05831, 16.004399040000003], "properties": {"magmom": 0.0, "charge": 12.605, "forces": [0.0, -0.0, 0.00397215]}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.0, 0.5, 0.0942], "xyz": [0.0, 3.05831, 1.6644009600000003], "properties": {"magmom": 0.0, "charge": 12.605, "forces": [-0.0, 0.0, -0.00397215]}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.72851, 3.05831, 0.0], "properties": {"magmom": 0.0, "charge": 12.73, "forces": [0.0, 0.0, 0.0]}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 8.8344], "properties": {"magmom": 0.0, "charge": 12.73, "forces": [-0.0, 0.0, -0.0]}, "label": "Ru"}]} |
agm002535425 | Rb3RuN | -13.95866 | 1.35036 | 0 | 3.999999 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.78952631, 0.0, 0.0], [0.0, 5.78952631, 0.0], [0.0, 0.0, 5.78952631]], "pbc": [true, true, true], "a": 5.78952631, "b": 5.78952631, "c": 5.78952631, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 194.05690280462585}, "properties": {}, "sites": [{"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.894763155, 2.894763155, 2.894763155], "properties": {"magmom": 2.406, "charge": 12.314, "forces": [0.0, 0.0, 0.0]}, "label": "Ru"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.894763155, 0.0], "properties": {"magmom": 0.009, "charge": 7.315, "forces": [0.0, 0.0, 0.0]}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.894763155], "properties": {"magmom": 0.021, "charge": 7.296, "forces": [0.0, 0.0, 0.0]}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.894763155, 0.0, 0.0], "properties": {"magmom": -0.006, "charge": 7.333, "forces": [0.0, 0.0, 0.0]}, "label": "Rb"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.908, "charge": 3.446, "forces": [0.0, 0.0, 0.0]}, "label": "N"}]} |
agm003690183 | Pr12Cu6Ir | -90.807547 | 0.196038 | 0 | 0 | 19 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.45509063, 0.06501828, 0.07789034], [-1.21755343, 8.36721869, 0.07789033], [-1.21755344, -1.41853489, 8.24646435]], "pbc": [true, true, true], "a": 8.455699370443186, "b": 8.455699371707675, "c": 8.45569937315797, "alpha": 97.8331052162659, "beta": 97.83310523469575, "gamma": 97.83310528207946, "volume": 585.9098984470296}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.80953588, 0.58497441, 0.4334412], "xyz": [5.604723810181351, 4.33239198207614, 3.682976278393075], "properties": {"magmom": -0.0, "charge": 8.768, "forces": [-0.00418369, -0.00045053, 0.00457299]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.4334412, 0.80953588, 0.58497441], "xyz": [1.966893836166418, 5.971938736324568, 4.9207865170053315], "properties": {"magmom": -0.0, "charge": 8.768, "forces": 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1.6471115117443265], "properties": {"magmom": -0.0, "charge": 8.768, "forces": [-0.00018894, -0.00525055, 0.00331881]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0885405, 0.95977234, 0.32209578], "xyz": [-0.8121249776090943, 7.57947771056161, 2.737804800991685], "properties": {"magmom": -0.0, "charge": 8.813, "forces": [-0.00064559, 0.00164381, 0.00388729]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.04022766, 0.67790422, 0.9114595], "xyz": [-1.5950067467853288, 4.3818512913035415, 7.572253802737822], "properties": {"magmom": -0.0, "charge": 8.813, "forces": [-0.00172268, -0.00389422, -0.00031198]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.67790422, 0.9114595, 0.04022766], "xyz": [4.573011652212223, 7.613392790714139, 0.4555320354937908], "properties": {"magmom": -0.0, "charge": 8.813, "forces": [-0.00358804, 0.00010282, -0.00231199]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.9114595, 0.04022766, 0.67790422], "xyz": [6.8321087376090945, -0.5657756305616104, 5.6644402190083145], "properties": {"magmom": -0.0, "charge": 8.813, "forces": [0.00064559, -0.00164381, -0.00388729]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.95977234, 0.32209578, 0.0885405], "xyz": [7.614990506785331, 2.6318507886964584, 0.829991217262178], "properties": {"magmom": -0.0, "charge": 8.813, "forces": [0.00172268, 0.00389422, 0.00031198]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.32209578, 0.0885405, 0.95977234], "xyz": [1.4469721077877769, -0.5996907107141394, 7.94671298450621], "properties": {"magmom": -0.0, "charge": 8.813, "forces": [0.00358804, -0.00010282, 0.00231199]}, "label": "Pr"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.68956374, 0.8733758, 0.37570944], "xyz": [4.309495894780289, 6.819603616336508, 3.2200123863547496], "properties": {"magmom": 0.0, "charge": 15.365, "forces": [0.01028563, -0.0224221, 0.01145434]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.62429056, 0.31043626, 0.1266242], "xyz": [4.746288800796833, 2.4584575295387983, 1.1170081378598262], "properties": {"magmom": 0.0, "charge": 15.365, "forces": [-0.01354076, -0.01248274, 0.02001439]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.1266242, 0.62429056, 0.31043626], "xyz": [-0.06746076195710932, 4.791443863381831, 2.618490550761844], "properties": {"magmom": 0.0, "charge": 15.365, "forces": [0.02372227, -0.01006068, -0.00870537]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.31043626, 0.1266242, 0.62429056], "xyz": [1.7104878652197115, 0.19409846366349215, 5.182232633645251], "properties": {"magmom": 0.0, "charge": 15.365, "forces": [-0.01028563, 0.0224221, -0.01145434]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.37570944, 0.68956374, 0.8733758], "xyz": [1.2736949592031677, 4.555244550461201, 7.2852368821401745], "properties": {"magmom": 0.0, "charge": 15.365, "forces": [0.01354076, 0.01248274, -0.02001439]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.8733758, 0.37570944, 0.68956374], "xyz": [6.08744452195711, 2.222258216618169, 5.783754469238156], "properties": {"magmom": 0.0, "charge": 15.365, "forces": [-0.02372227, 0.01006068, 0.00870537]}, "label": "Cu"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 8.519, "forces": [-0.0, 0.0, -0.0]}, "label": "Ir"}]} |
agm001733376 | HfCdSeN2 | -24.014134 | 2.400402 | 0 | 0.000004 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.11320104, 0.0, 0.0], [0.0, 4.11320104, 0.0], [0.0, 0.0, 5.10377457]], "pbc": [true, true, true], "a": 4.11320104, "b": 4.11320104, "c": 5.10377457, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 86.34781602796215}, "properties": {}, "sites": [{"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.05660052, 0.0], "properties": {"magmom": 0.0, "charge": 3.497, "forces": [0.0, 0.0, 0.0]}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.05660052, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 3.497, "forces": [0.0, 0.0, 0.0]}, "label": "N"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.05660052, 2.05660052, 2.551887285], "properties": {"magmom": -0.0, "charge": 7.606, "forces": [0.0, 0.0, 0.0]}, "label": "Hf"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.551887285], "properties": {"magmom": 0.0, "charge": 3.909, "forces": [0.0, 0.0, 0.0]}, "label": "Se"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 10.566, "forces": [0.0, 0.0, 0.0]}, "label": "Cd"}]} |
agm005589635 | CaScCu10 | -50.753433 | 0.023252 | 0 | 0.000001 | 12 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.05957836, 0.0, 0.0], [0.0, 5.01796337, 0.0], [0.0, 0.0, 8.67175354]], "pbc": [true, true, true], "a": 4.05957836, "b": 5.01796337, "c": 8.67175354, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 176.650691495267}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 8.154, "forces": [0.0, 0.0, 0.0]}, "label": "Ca"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.508981685, 4.33587677], "properties": {"magmom": 0.0, "charge": 9.23, "forces": [0.0, 0.0, 0.0]}, "label": "Sc"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.34124547], "xyz": [0.0, 0.0, 2.9591966124814637], "properties": {"magmom": -0.0, "charge": 15.363, "forces": [-0.0, 0.0, 0.00614402]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.82401084], "xyz": [0.0, 2.508981685, 7.145618918768373], "properties": {"magmom": 0.0, "charge": 15.362, "forces": [0.0, -0.0, -0.01320904]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.17598916], "xyz": [0.0, 2.508981685, 1.5261346212316262], "properties": {"magmom": 0.0, "charge": 15.362, "forces": [0.0, -0.0, 0.01320904]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.65875453], "xyz": [0.0, 0.0, 5.712556927518535], "properties": {"magmom": -0.0, "charge": 15.363, "forces": [0.0, 0.0, -0.00614402]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.02978918, 0.0, 4.33587677], "properties": {"magmom": -0.0, "charge": 15.374, "forces": [0.0, 0.0, 0.0]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.02978918, 2.508981685, 0.0], "properties": {"magmom": 0.0, "charge": 15.346, "forces": [0.0, 0.0, 0.0]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.25514593, 0.25824224], "xyz": [2.02978918, 1.2803129307445842, 2.2394130588975294], "properties": {"magmom": 0.0, "charge": 15.36, "forces": [0.0, -0.03231638, 0.01046062]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.74485407, 0.74175776], "xyz": [2.02978918, 3.7376504392554164, 6.43234048110247], "properties": {"magmom": 0.0, "charge": 15.36, "forces": [0.0, 0.03231638, -0.01046062]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.74485407, 0.25824224], "xyz": [2.02978918, 3.7376504392554164, 2.2394130588975294], "properties": {"magmom": 0.0, "charge": 15.36, "forces": [0.0, 0.03231638, 0.01046062]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.25514593, 0.74175776], "xyz": [2.02978918, 1.2803129307445842, 6.43234048110247], "properties": {"magmom": 0.0, "charge": 15.36, "forces": [0.0, -0.03231638, -0.01046062]}, "label": "Cu"}]} |
agm002689959 | KY2Ir | -22.472225 | 0.6371 | 0 | 0 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.66605997, 3.66605997], [3.66605997, 0.0, 3.66605997], [3.66605997, 3.66605997, 0.0]], "pbc": [true, true, true], "a": 5.184591730047102, "b": 5.184591730047102, "c": 5.184591730047102, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 98.5436604921468}, "properties": {}, "sites": [{"species": [{"element": "Y", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.833029985, 1.833029985, 1.833029985], "properties": {"magmom": -0.0, "charge": 9.084, "forces": [-0.0, -0.0, 0.0]}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.4990899550000005, 5.4990899550000005, 5.4990899550000005], "properties": {"magmom": -0.0, "charge": 9.084, "forces": [0.0, 0.0, -0.0]}, "label": "Y"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 7.693, "forces": [0.0, -0.0, 0.0]}, "label": "K"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.66605997, 3.66605997, 3.66605997], "properties": {"magmom": 0.0, "charge": 8.0, "forces": [0.0, -0.0, 0.0]}, "label": "Ir"}]} |
agm004937555 | Tl2CrCuF6 | -95.90935 | 0.044507 | 0.7454 | 5.901696 | 20 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.36340789, 0.0, 0.0], [0.0, 6.36390538, 0.0], [0.0, 0.0, 7.84817975]], "pbc": [true, true, true], "a": 6.36340789, "b": 6.36390538, "c": 7.84817975, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 317.8208737216809}, "properties": {}, "sites": [{"species": [{"element": "Tl", "occu": 1}], "abc": [0.5, 0.74939869, 0.25004263], "xyz": [3.181703945, 4.769102355055953, 1.9623795054027424], "properties": {"magmom": 0.001, "charge": 11.079, "forces": [-0.0, 0.00028198, -0.00063095]}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.0, 0.25060131, 0.75004263], "xyz": [0.0, 1.594803024944048, 5.886469380402743], "properties": {"magmom": 0.001, "charge": 11.079, "forces": [0.0, -0.00028198, -0.00063095]}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.5, 0.74939869, 0.74995737], "xyz": [3.181703945, 4.769102355055953, 5.885800244597257], "properties": {"magmom": 0.001, "charge": 11.079, "forces": [-0.0, 0.00028198, 0.00063095]}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.0, 0.25060131, 0.24995737], "xyz": [0.0, 1.594803024944048, 1.9617103695972575], "properties": {"magmom": 0.001, "charge": 11.079, "forces": [0.0, -0.00028198, 0.00063095]}, "label": "Tl"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.5, 0.24957783, 0.5], "xyz": [3.181703945, 1.5882896950657255, 3.924089875], "properties": {"magmom": 3.007, "charge": 10.409, "forces": [0.0, 0.00331914, 0.0]}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.75042217, 0.0], "xyz": [0.0, 4.775615684934275, 0.0], "properties": {"magmom": 3.007, "charge": 10.409, "forces": [0.0, -0.00331914, 0.0]}, "label": "Cr"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.75112628, 0.5], "xyz": [0.0, 4.780096574351387, 3.924089875], "properties": {"magmom": -0.107, "charge": 15.312, "forces": [0.0, -0.02104445, 0.0]}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.24887372, 0.0], "xyz": [3.181703945, 1.5838088056486137, 0.0], "properties": {"magmom": -0.107, "charge": 15.312, "forces": [0.0, 0.02104445, 0.0]}, "label": "Cu"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.24975554, 0.24625936], "xyz": [3.181703945, 1.5894206246908054, 1.9326877223999601], "properties": {"magmom": -0.003, "charge": 6.09, "forces": [0.0, 1.695e-05, -0.00103353]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.24975554, 0.75374064], "xyz": [3.181703945, 1.5894206246908054, 5.91549202760004], "properties": {"magmom": -0.003, "charge": 6.09, "forces": [0.0, 1.695e-05, 0.00103353]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.75024446, 0.25374064], "xyz": [0.0, 4.774484755309195, 1.99140215260004], "properties": {"magmom": -0.003, "charge": 6.09, "forces": [0.0, -1.695e-05, 0.00103353]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.0, 0.75024446, 0.74625936], "xyz": [0.0, 4.774484755309195, 5.85677759739996], "properties": {"magmom": -0.003, "charge": 6.09, "forces": [0.0, -1.695e-05, -0.00103353]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.28227724, 0.03211123, 0.5], "xyz": [1.7962452161834237, 0.2043528293554174, 3.924089875], "properties": {"magmom": -0.005, "charge": 6.072, "forces": [0.00187159, -0.00114595, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.71772276, 0.03211123, 0.5], "xyz": [4.5671626738165765, 0.2043528293554174, 3.924089875], "properties": {"magmom": -0.005, "charge": 6.072, "forces": [-0.00187159, -0.00114595, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.28232767, 0.46712958, 0.5], "xyz": [1.7965661228433163, 2.9727684473191403, 3.924089875], "properties": {"magmom": -0.005, "charge": 6.072, "forces": [0.00277254, 0.00030748, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.71767233, 0.46712958, 0.5], "xyz": [4.566841767156684, 2.9727684473191403, 3.924089875], "properties": {"magmom": -0.005, "charge": 6.072, "forces": [-0.00277254, 0.00030748, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.78232767, 0.53287042, 0.0], "xyz": [4.978270067843317, 3.3911369326808596, 0.0], "properties": {"magmom": -0.005, "charge": 6.072, "forces": [0.00277254, -0.00030748, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.21767233, 0.53287042, 0.0], "xyz": [1.3851378221566837, 3.3911369326808596, 0.0], "properties": {"magmom": -0.005, "charge": 6.072, "forces": [-0.00277254, -0.00030748, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.21772276, 0.96788877, 0.0], "xyz": [1.3854587288165765, 6.159552550644583, 0.0], "properties": {"magmom": -0.005, "charge": 6.072, "forces": [-0.00187159, 0.00114595, 0.0]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.78227724, 0.96788877, 0.0], "xyz": [4.977949161183424, 6.159552550644583, 0.0], "properties": {"magmom": -0.005, "charge": 6.072, "forces": [0.00187159, 0.00114595, 0.0]}, "label": "F"}]} |
agm001576282 | YSiTc2Pt | -28.227643 | 2.841325 | 0 | 4.181116 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.91074375, 0.0, 0.0], [0.0, 5.03398526, 0.0], [0.0, 0.0, 4.91074375]], "pbc": [true, true, true], "a": 4.91074375, "b": 5.03398526, "c": 4.91074375, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 121.3965891718203}, "properties": {}, "sites": [{"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": -0.062, "charge": 10.219, "forces": [-0.0, -0.0, 0.0]}, "label": "Y"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.455371875, 2.51699263, 2.455371875], "properties": {"magmom": -0.039, "charge": 1.399, "forces": [-0.0, 0.0, 0.0]}, "label": "Si"}, {"species": [{"element": "Tc", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.455371875], "properties": {"magmom": 1.813, "charge": 11.367, "forces": [0.0, -0.0, 0.0]}, "label": "Tc"}, {"species": [{"element": "Tc", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.455371875, 0.0, 0.0], "properties": {"magmom": 2.033, "charge": 11.233, "forces": [-0.0, -0.0, -0.0]}, "label": "Tc"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.51699263, 0.0], "properties": {"magmom": 0.168, "charge": 8.685, "forces": [-0.0, -0.0, 0.0]}, "label": "Pt"}]} |
agm001829595 | La3Eu | -24.843132 | 0.053403 | 0.0037 | 7.321375 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.79502468, 0.0, 0.0], [0.0, 6.07428884, 0.0], [0.0, 0.0, 6.60502815]], "pbc": [true, true, true], "a": 3.79502468, "b": 6.07428884, "c": 6.60502815, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 152.25961130048796}, "properties": {}, "sites": [{"species": [{"element": "Eu", "occu": 1}], "abc": [0.0, 0.5, 0.33030514], "xyz": [0.0, 3.03714442, 2.1816747477896907], "properties": {"magmom": 6.902, "charge": 15.191, "forces": [0.0, 0.0, -0.00181154]}, "label": "Eu"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.0, 0.0, 0.99105575], "xyz": [0.0, 0.0, 6.545951126969363], "properties": {"magmom": -0.03, "charge": 8.579, "forces": [0.0, 0.0, 0.00084672]}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.5, 0.0, 0.50896047], "xyz": [1.89751234, 0.0, 3.3616982315872304], "properties": {"magmom": 0.031, "charge": 8.561, "forces": [0.0, 0.0, -0.00019518]}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.5, 0.5, 0.83634564], "xyz": [1.89751234, 3.03714442, 5.524086495329766], "properties": {"magmom": 0.028, "charge": 8.577, "forces": [0.0, 0.0, 0.00116]}, "label": "La"}]} |
agm001733801 | HfSeN2F | -30.045406 | 1.896529 | 0 | -0.000233 | 5 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.05945939, 0.0, 0.0], [0.0, 4.05945939, 0.0], [0.0, 0.0, 5.5066867]], "pbc": [true, true, true], "a": 4.05945939, "b": 4.05945939, "c": 5.5066867, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 90.74584950193697}, "properties": {}, "sites": [{"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.029729695, 0.0], "properties": {"magmom": -0.0, "charge": 3.562, "forces": [0.0, 0.0, 0.0]}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.029729695, 0.0, 0.0], "properties": {"magmom": -0.0, "charge": 3.562, "forces": [0.0, 0.0, 0.0]}, "label": "N"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 8.84, "forces": [0.0, 0.0, 0.0]}, "label": "Hf"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.75334335], "properties": {"magmom": -0.0, "charge": 3.573, "forces": [0.0, 0.0, 0.0]}, "label": "Se"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.029729695, 2.029729695, 2.75334335], "properties": {"magmom": 0.0, "charge": 5.918, "forces": [0.0, 0.0, 0.0]}, "label": "F"}]} |
agm001216750 | NaPr2Y | -16.601842 | 0.188811 | 0.0696 | -0.00003 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.78412637, 0.0, 0.0], [0.0, 6.02847853, 0.0], [0.0, 0.0, 6.02847853]], "pbc": [true, true, true], "a": 3.78412637, "b": 6.02847853, "c": 6.02847853, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 137.5248146236344}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.014239265], "properties": {"magmom": -0.0, "charge": 8.799, "forces": [0.0, 0.0, 0.0]}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.014239265, 0.0], "properties": {"magmom": -0.0, "charge": 8.799, "forces": [0.0, 0.0, 0.0]}, "label": "Pr"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [1.892063185, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 9.063, "forces": [0.0, 0.0, 0.0]}, "label": "Y"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.892063185, 3.014239265, 3.014239265], "properties": {"magmom": -0.0, "charge": 6.107, "forces": [0.0, 0.0, 0.0]}, "label": "Na"}]} |
agm004890638 | Li2MnCrF8 | -64.967444 | 0.137487 | 1.35 | 6.999999 | 12 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.62660232, 0.60037544, -0.0], [-1.95743356, 5.30919563, -0.0], [-1.83458438, -2.95478553, 4.46347925]], "pbc": [true, true, true], "a": 5.658542598265438, "b": 5.658542602068607, "c": 5.658542603075277, "alpha": 112.19677977260697, "beta": 112.19677979223083, "gamma": 104.14770787546135, "volume": 138.58178008010492}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.5], "xyz": [2.81330116, 0.3001877224999998, 2.231739625], "properties": {"magmom": -0.003, "charge": 2.294, "forces": [-0.0, -0.0, -0.0]}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.83458438, 2.9547855349999996, 0.0], "properties": {"magmom": -0.002, "charge": 2.267, "forces": [-0.0, -0.0, -0.0]}, "label": "Li"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.25, 0.75, 0.5], "xyz": [-0.9787167799999998, 2.654597817499999, 2.231739625], "properties": {"magmom": 3.875, "charge": 11.164, "forces": [-0.0, -0.0, -0.0]}, "label": "Mn"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 2.934, "charge": 10.257, "forces": [-0.0, -0.0, -0.0]}, "label": "Cr"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.34869049, 0.04870533, 0.29998516], "xyz": [1.3162571837352615, -0.4184604784314613, 1.3389775369679298], "properties": {"magmom": 0.018, "charge": 6.114, "forces": [0.0008776, -0.00109302, 0.00132213]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.29600009, 0.49748507, 0.20148498], "xyz": [0.3220396243846471, 2.223611840491694, 0.899324027416665], "properties": {"magmom": -0.013, "charge": 6.1, "forces": [-0.00330656, -0.00796866, -0.0013942]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.29600009, 0.09451511, 0.79851502], "xyz": [0.015524561985729707, -1.6799302333289017, 3.564155222583335], "properties": {"magmom": -0.013, "charge": 6.1, "forces": [-0.00567548, -0.00649783, 0.0013942]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.74872016, 0.04870533, 0.70001484], "xyz": [2.8331768505616974, -1.3602943993266872, 3.12450171303207], "properties": {"magmom": 0.018, "charge": 6.114, "forces": [-0.00136887, 0.00030178, -0.00132213]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.90548489, 0.70399991, 0.20148498], "xyz": [3.347129135615352, 3.6859592315231553, 0.899324027416665], "properties": {"magmom": -0.013, "charge": 6.1, "forces": [0.00330656, 0.00796866, -0.0013942]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.95129467, 0.25127984, 0.29998516], "xyz": [4.310345116690404, 1.018835974523269, 1.3389775369679298], "properties": {"magmom": 0.018, "charge": 6.114, "forces": [-0.0008776, 0.00109302, 0.00132213]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.95129467, 0.65130951, 0.70001484], "xyz": [2.7934254131722795, 1.9606698403230811, 3.12450171303207], "properties": {"magmom": 0.018, "charge": 6.114, "forces": [0.00136887, -0.00030178, -0.00132213]}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.50251493, 0.70399991, 0.79851502], "xyz": [-0.015524561985729051, 1.6799302413140513, 3.564155222583335], "properties": {"magmom": -0.013, "charge": 6.1, "forces": [0.00567548, 0.00649783, 0.0013942]}, "label": "F"}]} |
agm005972214 | NaSm5Sn3 | -84.100251 | 0.06065 | 0.0185 | 0.002213 | 18 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.57597719, 0.0, 0.0], [0.0, 8.27726575, -4.77895848], [0.0, 3.613e-05, 9.55774746]], "pbc": [true, true, true], "a": 6.57597719, "b": 9.5578016536067, "c": 9.557747460068288, "alpha": 120.00018249010269, "beta": 90.0, "gamma": 90.0, "volume": 520.2399461167163}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 6.091, "forces": [0.0, 0.0, -0.0]}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.287988595, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 6.091, "forces": [0.0, 0.0, -0.0]}, "label": "Na"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.66666488, 0.33333076], "xyz": [0.0, 5.518174421192219, -7.255686431277521e-05], "properties": {"magmom": 0.0, "charge": 9.065, "forces": [0.0, -0.0, 0.0]}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.33333512, 0.66666924], "xyz": [3.287988595, 2.759127458807781, 4.778861536864313], "properties": {"magmom": 0.0, "charge": 9.065, "forces": [0.0, 0.0, -0.0]}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.33333512, 0.66666924], "xyz": [0.0, 2.759127458807781, 4.778861536864313], "properties": {"magmom": 0.0, "charge": 9.065, "forces": [-0.0, 0.0, -0.0]}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.66666488, 0.33333076], "xyz": [3.287988595, 5.518174421192219, -7.255686431277521e-05], "properties": {"magmom": 0.0, "charge": 9.065, "forces": [-0.0, -0.0, 0.0]}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.75, 0.68439909, 0.68440021], "xyz": [4.9319828925, 5.664977874367755, 3.270609533891183], "properties": {"magmom": 0.0, "charge": 9.0, "forces": [0.0, 0.0025287, 0.00145991]}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.75, 0.99999788, 0.31559979], "xyz": [4.9319828925, 8.277259604817022, -1.762525257358989], "properties": {"magmom": 0.0, "charge": 9.0, "forces": [0.0, -1e-08, -0.00291987]}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.75, 0.31558789, 1.0], "xyz": [4.9319828925, 2.612240963011767, 8.049566036899193], "properties": {"magmom": 0.0, "charge": 9.0, "forces": [0.0, -0.00252868, 0.00145996]}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.25, 0.31560091, 0.31559979], "xyz": [1.6439942975, 2.6123240056322454, 1.5081794461088165], "properties": {"magmom": 0.0, "charge": 9.0, "forces": [0.0, -0.0025287, -0.00145991]}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.25, 2.12e-06, 0.68440021], "xyz": [1.6439942975, 4.2275182977299996e-05, 6.541314237358988], "properties": {"magmom": 0.0, "charge": 9.0, "forces": [0.0, 1e-08, 0.00291987]}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.25, 0.68441211, 0.0], "xyz": [1.6439942975, 5.665060916988232, -3.2707770568991927], "properties": {"magmom": 0.0, "charge": 9.0, "forces": [0.0, 0.00252868, -0.00145996]}, "label": "Sm"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.75, 0.34873555, 0.34871406], "xyz": [4.9319828925, 2.8865894228614, 1.6663282072813235], "properties": {"magmom": -0.0, "charge": 12.365, "forces": [0.0, 0.00385186, 0.00222382]}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.75, 2.15e-05, 0.65128594], "xyz": [4.9319828925, 0.00020149217463720002, 6.2247237911613915], "properties": {"magmom": -0.0, "charge": 12.365, "forces": [0.0, -2e-08, -0.00444771]}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.75, 0.65126637, 1.0], "xyz": [4.9319828925, 5.390740948527827, 6.445372518349682], "properties": {"magmom": -0.0, "charge": 12.365, "forces": [0.0, -0.00385184, 0.0022239]}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.25, 0.65126445, 0.65128594], "xyz": [1.6439942975, 5.3907124571386, 3.112460772718676], "properties": {"magmom": -0.0, "charge": 12.365, "forces": [0.0, -0.00385186, -0.00222382]}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.25, 0.9999785, 0.34871406], "xyz": [1.6439942975, 8.277100387825362, -1.4459348111613923], "properties": {"magmom": -0.0, "charge": 12.365, "forces": [0.0, 2e-08, 0.00444771]}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.25, 0.34873363, 0.0], "xyz": [1.6439942975, 2.8865609314721725, -1.6665835383496825], "properties": {"magmom": -0.0, "charge": 12.365, "forces": [0.0, 0.00385184, -0.0022239]}, "label": "Sn"}]} |
agm004832606 | LiPu2ThTe4 | -59.165713 | 0.03418 | 0.0021 | 11.826072 | 8 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.3947546, 0.0, 0.0], [0.0, 7.66310333, 0.15423641], [0.0, -2.65666915, 7.19982597]], "pbc": [true, true, true], "a": 4.3947546, "b": 7.664655342311667, "c": 7.6743328681292, "alpha": 109.1005491890867, "beta": 90.0, "gamma": 90.0, "volume": 244.2726142668371}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.1973773, 3.831551665, 0.077118205], "properties": {"magmom": -0.006, "charge": 2.137, "forces": [-0.0, -0.0, 0.0]}, "label": "Li"}, {"species": [{"element": "Pu", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.1973773, -1.328334575, 3.599912985], "properties": {"magmom": 5.533, "charge": 14.09, "forces": [-0.0, -0.0, 0.0]}, "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.50321709, 3.67703119], "properties": {"magmom": 5.499, "charge": 14.163, "forces": [-0.0, -0.0, 0.0]}, "label": "Pu"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.146, "charge": 9.275, "forces": [-0.0, -0.0, 0.0]}, "label": "Th"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.25925361, 0.24896582], "xyz": [2.1973773, 1.3252673887070685, 1.8324969225642855], "properties": {"magmom": -0.048, "charge": 3.505, "forces": [0.0, -0.00444201, -0.0020154]}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.74074639, 0.75103418], "xyz": [2.1973773, 3.681166791292932, 5.521565457435715], "properties": {"magmom": -0.048, "charge": 3.505, "forces": [-0.0, 0.00444201, 0.0020154]}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.25960967, 0.75859939], "xyz": [0.0, -0.025931869944617165, 5.501824852450243], "properties": {"magmom": -0.056, "charge": 3.484, "forces": [-0.0, -0.00418701, -0.00128297]}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.74039033, 0.24140061], "xyz": [0.0, 5.032366049944618, 1.852237527549757], "properties": {"magmom": -0.056, "charge": 3.484, "forces": [0.0, 0.00418701, 0.00128297]}, "label": "Te"}]} |
agm002686006 | LaWI2 | -18.455651 | 1.694569 | 0 | 0.000248 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.72976091, 3.72976091], [3.72976091, 0.0, 3.72976091], [3.72976091, 3.72976091, 0.0]], "pbc": [true, true, true], "a": 5.274678463331017, "b": 5.274678463331017, "c": 5.274678463331017, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 103.77027666773762}, "properties": {}, "sites": [{"species": [{"element": "I", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.864880455, 1.864880455, 1.864880455], "properties": {"magmom": 0.0, "charge": 4.293, "forces": [0.0, 0.0, 0.0]}, "label": "I"}, {"species": [{"element": "I", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.594641365, 5.594641365, 5.594641365], "properties": {"magmom": 0.0, "charge": 4.293, "forces": [0.0, -0.0, 0.0]}, "label": "I"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.72976091, 3.72976091, 3.72976091], "properties": {"magmom": 0.0, "charge": 9.788, "forces": [-0.0, 0.0, -0.0]}, "label": "W"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 8.637, "forces": [-0.0, 0.0, -0.0]}, "label": "La"}]} |
agm004154133 | PRuW | -28.209625 | 0.183985 | 0 | 0 | 3 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[-1.45574304, 1.45574304, 4.86218547], [1.45574304, -1.45574304, 4.86218547], [1.45574304, 1.45574304, -4.86218547]], "pbc": [true, true, true], "a": 5.280077948448868, "b": 5.280077948448868, "c": 5.280077948448868, "alpha": 147.99195529566418, "beta": 147.99195529566418, "gamma": 45.897241708726796, "volume": 41.21553648843613}, "properties": {}, "sites": [{"species": [{"element": "P", "occu": 1}], "abc": [0.00170216, 0.00170216, 0.0], "xyz": [-2.4984874576894357e-20, 2.4984874576894357e-20, 0.0165524352392304], "properties": {"magmom": 0.0, "charge": 2.434, "forces": [-0.0, -0.0, 0.00177866]}, "label": "P"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.65166858, 0.65166858, 0.0], "xyz": [-3.3091571957936595e-17, 3.3091571957936595e-17, 6.3370670018630655], "properties": {"magmom": 0.0, "charge": 12.804, "forces": [0.0, 0.0, 0.00125096]}, "label": "Ru"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.3466293, 0.3466293, 0.0], "xyz": [-4.1671520553279606e-17, 4.1671520553279606e-17, 3.370751891872542], "properties": {"magmom": -0.0, "charge": 10.149, "forces": [0.0, 0.0, -0.00302962]}, "label": "W"}]} |
agm006524029 | SrCo5H12 | -79.011502 | 0.015259 | 0 | 0.944186 | 18 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.85499569, -4.94499759, 0.0], [2.85499569, 4.94499759, 0.0], [0.0, 0.0, 4.20081882]], "pbc": [true, true, true], "a": 5.709991379592826, "b": 5.709991379592826, "c": 4.20081882, "alpha": 90.0, "beta": 90.0, "gamma": 119.99999999528224, "volume": 118.61387328909548}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.001, "charge": 8.076, "forces": [-0.0, -0.0, 0.0]}, "label": "Sr"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [1.427497845, -2.472498795, 2.10040941], "properties": {"magmom": 0.393, "charge": 8.413, "forces": [-0.0, -0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [1.427497845, 2.472498795, 2.10040941], "properties": {"magmom": 0.393, "charge": 8.413, "forces": [-0.0, -0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.66666667, 0.33333333, 0.0], "xyz": [2.85499569, -1.6483325629666508, 0.0], "properties": {"magmom": -0.097, "charge": 8.573, "forces": [-0.0, -0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.85499569, 0.0, 2.10040941], "properties": {"magmom": 0.393, "charge": 8.413, "forces": [-0.0, -0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.33333333, 0.66666667, 0.0], "xyz": [2.85499569, 1.6483325629666505, 0.0], "properties": {"magmom": -0.097, "charge": 8.573, "forces": [-0.0, -0.0, 0.0]}, "label": "Co"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.78431441, 0.56862883, 0.72700551], "xyz": [3.8626471190146354, -1.0665646732977525, 3.0540184286516987], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [-0.00456511, -0.00263567, 0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.21568559, 0.43137117, 0.27299449], "xyz": [1.8473442609853645, 1.0665646732977523, 1.1468003913483018], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [0.00456511, 0.00263567, -0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.21568559, 0.78431441, 0.27299449], "xyz": [2.85499569, 2.8118681445045435, 1.1468003913483018], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [-0.0, -0.00527134, -0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.78431441, 0.21568559, 0.27299449], "xyz": [2.85499569, -2.811868144504544, 1.1468003913483018], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [-0.0, 0.00527134, -0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.56862883, 0.78431441, 0.27299449], "xyz": [3.8626471190146354, 1.0665646732977523, 1.1468003913483018], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [-0.00456511, 0.00263567, -0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.43137117, 0.21568559, 0.27299449], "xyz": [1.8473442609853645, -1.066564673297752, 1.1468003913483018], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [0.00456511, -0.00263567, -0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.43137117, 0.21568559, 0.72700551], "xyz": [1.8473442609853645, -1.066564673297752, 3.0540184286516987], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [0.00456511, -0.00263567, 0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.21568559, 0.43137117, 0.72700551], "xyz": [1.8473442609853645, 1.0665646732977523, 3.0540184286516987], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [0.00456511, 0.00263567, 0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.78431441, 0.21568559, 0.72700551], "xyz": [2.85499569, -2.811868144504544, 3.0540184286516987], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [-0.0, 0.00527134, 0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.56862883, 0.78431441, 0.72700551], "xyz": [3.8626471190146354, 1.0665646732977523, 3.0540184286516987], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [-0.00456511, 0.00263567, 0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.78431441, 0.56862883, 0.27299449], "xyz": [3.8626471190146354, -1.0665646732977525, 1.1468003913483018], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [-0.00456511, -0.00263567, -0.00802424]}, "label": "H"}, {"species": [{"element": "H", "occu": 1}], "abc": [0.21568559, 0.78431441, 0.72700551], "xyz": [2.85499569, 2.8118681445045435, 3.0540184286516987], "properties": {"magmom": -0.001, "charge": 0.57, "forces": [-0.0, -0.00527134, 0.00802424]}, "label": "H"}]} |
agm002722605 | FeAg2P | -16.281792 | 1.122018 | 0 | 0.023309 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.14322292, 3.14322292], [3.14322292, 0.0, 3.14322292], [3.14322292, 3.14322292, 0.0]], "pbc": [true, true, true], "a": 4.445188483025962, "b": 4.445188483025962, "c": 4.445188483025962, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 62.10914397424538}, "properties": {}, "sites": [{"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {"magmom": 0.022, "charge": 2.338, "forces": [0.0, -0.0, -0.0]}, "label": "P"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.14322292, 3.14322292, 3.14322292], "properties": {"magmom": -0.051, "charge": 12.635, "forces": [0.0, -0.0, -0.0]}, "label": "Fe"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.57161146, 1.57161146, 1.57161146], "properties": {"magmom": 0.029, "charge": 9.549, "forces": [-0.0, -0.0, -0.0]}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.71483438, 4.71483438, 4.71483438], "properties": {"magmom": 0.029, "charge": 9.549, "forces": [0.0, 0.0, 0.0]}, "label": "Ag"}]} |
agm004427793 | PRu2W | -35.964533 | 0.558076 | 0 | 0.000121 | 4 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.01568083, 0.0, 0.0], [0.0, 4.01568083, 0.0], [0.0, 0.0, 3.50721156]], "pbc": [true, true, true], "a": 4.01568083, "b": 4.01568083, "c": 3.50721156, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 56.556215248713535}, "properties": {}, "sites": [{"species": [{"element": "P", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 1.75360578], "properties": {"magmom": -0.0, "charge": 2.299, "forces": [-0.0, 0.0, 0.0]}, "label": "P"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.007840415, 0.0, 0.0], "properties": {"magmom": 0.0, "charge": 12.866, "forces": [-0.0, 0.0, 0.0]}, "label": "Ru"}, {"species": [{"element": "Ru", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.007840415, 0.0], "properties": {"magmom": 0.0, "charge": 12.866, "forces": [-0.0, 0.0, 0.0]}, "label": "Ru"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.007840415, 2.007840415, 1.75360578], "properties": {"magmom": 0.0, "charge": 10.058, "forces": [0.0, 0.0, 0.0]}, "label": "W"}]} |
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