raw/materials_project/materials_project-part-101.jsonl

{"cif": "# generated using pymatgen\ndata_Nd20Mn19O60\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.45553400\n_cell_length_b   11.05832071\n_cell_length_c   12.97452081\n_cell_angle_alpha   74.57936807\n_cell_angle_beta   75.68323258\n_cell_angle_gamma   73.48216550\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nd20Mn19O60\n_chemical_formula_sum   'Nd20 Mn19 O60'\n_cell_volume   1232.01210931\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Nd  Nd0  1  0.45797100  0.29246600  0.81838100  1.0\n  Nd  Nd1  1  0.77341900  0.97852400  0.72608400  1.0\n  Nd  Nd2  1  0.85819500  0.89254100  0.01951200  1.0\n  Nd  Nd3  1  0.43043900  0.81915100  0.87488900  1.0\n  Nd  Nd4  1  0.17066700  0.58100600  0.92513200  1.0\n  Nd  Nd5  1  0.25718300  0.49082800  0.22253400  1.0\n  Nd  Nd6  1  0.74281700  0.50917200  0.77746600  1.0\n  Nd  Nd7  1  0.82933300  0.41899400  0.07486800  1.0\n  Nd  Nd8  1  0.56956100  0.18084900  0.12511100  1.0\n  Nd  Nd9  1  0.65979300  0.09331200  0.41907300  1.0\n  Nd  Nd10  1  0.14180500  0.10745900  0.98048800  1.0\n  Nd  Nd11  1  0.22658100  0.02147600  0.27391600  1.0\n  Nd  Nd12  1  0.97366400  0.76483500  0.33338500  1.0\n  Nd  Nd13  1  0.05111300  0.68145000  0.61334900  1.0\n  Nd  Nd14  1  0.54202900  0.70753400  0.18161900  1.0\n  Nd  Nd15  1  0.64289200  0.61160200  0.47806300  1.0\n  Nd  Nd16  1  0.35710800  0.38839800  0.52193700  1.0\n  Nd  Nd17  1  0.94888700  0.31855000  0.38665100  1.0\n  Nd  Nd18  1  0.02633600  0.23516500  0.66661500  1.0\n  Nd  Nd19  1  0.34020700  0.90668800  0.58092700  1.0\n  Mn  Mn20  1  0.09979600  0.39950800  0.80295700  1.0\n  Mn  Mn21  1  0.40058000  0.10028900  0.69698900  1.0\n  Mn  Mn22  1  0.50000000  0.00000000  0.00000000  1.0\n  Mn  Mn23  1  0.80065500  0.70000400  0.89934000  1.0\n  Mn  Mn24  1  0.10007200  0.90145800  0.79787200  1.0\n  Mn  Mn25  1  0.90020400  0.60049200  0.19704300  1.0\n  Mn  Mn26  1  0.50000000  0.50000000  0.00000000  1.0\n  Mn  Mn27  1  0.19934500  0.29999600  0.10066000  1.0\n  Mn  Mn28  1  0.30430100  0.19480600  0.40139800  1.0\n  Mn  Mn29  1  0.80081300  0.19936500  0.89892200  1.0\n  Mn  Mn30  1  0.89992800  0.09854200  0.20212800  1.0\n  Mn  Mn31  1  0.59942000  0.89971100  0.30301100  1.0\n  Mn  Mn32  1  0.69569900  0.80519400  0.59860200  1.0\n  Mn  Mn33  1  0.19918700  0.80063500  0.10107800  1.0\n  Mn  Mn34  1  0.30449000  0.70216200  0.40195100  1.0\n  Mn  Mn35  1  0.60191300  0.39940200  0.30126900  1.0\n  Mn  Mn36  1  0.69551000  0.29783800  0.59804900  1.0\n  Mn  Mn37  1  0.00000000  0.00000000  0.50000000  1.0\n  Mn  Mn38  1  0.39808700  0.60059800  0.69873100  1.0\n  O  O39  1  0.27596200  0.27253300  0.70662600  1.0\n  O  O40  1  0.74854200  0.29666100  0.75767200  1.0\n  O  O41  1  0.99320000  0.25562300  0.85879600  1.0\n  O  O42  1  0.67538400  0.87180900  0.90688600  1.0\n  O  O43  1  0.91959300  0.03378100  0.82605900  1.0\n  O  O44  1  0.80255600  0.74142700  0.72219500  1.0\n  O  O45  1  0.21695100  0.03607000  0.71793100  1.0\n  O  O46  1  0.98209900  0.76840100  0.87873100  1.0\n  O  O47  1  0.39432700  0.05767500  0.87699400  1.0\n  O  O48  1  0.15074300  0.89668300  0.95820700  1.0\n  O  O49  1  0.28265300  0.76547800  0.77289200  1.0\n  O  O50  1  0.20858700  0.54275300  0.74121000  1.0\n  O  O51  1  0.39274700  0.85666400  0.05865800  1.0\n  O  O52  1  0.31923500  0.63436500  0.02565500  1.0\n  O  O53  1  0.07364100  0.47286100  0.10608400  1.0\n  O  O54  1  0.20795200  0.33960100  0.92368100  1.0\n  O  O55  1  0.44946900  0.50369400  0.84134900  1.0\n  O  O56  1  0.61874800  0.63173800  0.92009200  1.0\n  O  O57  1  0.38125200  0.36826200  0.07990800  1.0\n  O  O58  1  0.55053100  0.49630600  0.15865100  1.0\n  O  O59  1  0.79204800  0.66039900  0.07631900  1.0\n  O  O60  1  0.92635900  0.52713900  0.89391600  1.0\n  O  O61  1  0.68076500  0.36563500  0.97434500  1.0\n  O  O62  1  0.60725300  0.14333600  0.94134200  1.0\n  O  O63  1  0.79141300  0.45724700  0.25879000  1.0\n  O  O64  1  0.47092000  0.07885300  0.30957500  1.0\n  O  O65  1  0.71734700  0.23452200  0.22710800  1.0\n  O  O66  1  0.84925700  0.10331700  0.04179300  1.0\n  O  O67  1  0.60567300  0.94232500  0.12300600  1.0\n  O  O68  1  0.01790100  0.23159900  0.12126900  1.0\n  O  O69  1  0.78304900  0.96393000  0.28206900  1.0\n  O  O70  1  0.19744400  0.25857300  0.27780500  1.0\n  O  O71  1  0.95030500  0.10092200  0.36007800  1.0\n  O  O72  1  0.08040700  0.96621900  0.17394100  1.0\n  O  O73  1  0.32461600  0.12819100  0.09311400  1.0\n  O  O74  1  0.00680000  0.74437700  0.14120400  1.0\n  O  O75  1  0.20078500  0.05648900  0.45484100  1.0\n  O  O76  1  0.11429500  0.84050500  0.42727000  1.0\n  O  O77  1  0.84685900  0.69700700  0.51636500  1.0\n  O  O78  1  0.25145800  0.70333900  0.24232800  1.0\n  O  O79  1  0.00399200  0.54137300  0.31508700  1.0\n  O  O80  1  0.41754600  0.83462300  0.32050100  1.0\n  O  O81  1  0.18788300  0.57987500  0.46754800  1.0\n  O  O82  1  0.58832600  0.86485300  0.47817500  1.0\n  O  O83  1  0.35226600  0.69575500  0.55524100  1.0\n  O  O84  1  0.72403800  0.72746700  0.29337400  1.0\n  O  O85  1  0.48680700  0.56449600  0.37251600  1.0\n  O  O86  1  0.41140600  0.33923800  0.34196700  1.0\n  O  O87  1  0.58859400  0.66076200  0.65803300  1.0\n  O  O88  1  0.51319300  0.43550400  0.62748400  1.0\n  O  O89  1  0.64773400  0.30424500  0.44475900  1.0\n  O  O90  1  0.41167400  0.13514700  0.52182500  1.0\n  O  O91  1  0.81211700  0.42012500  0.53245200  1.0\n  O  O92  1  0.58245400  0.16537700  0.67949900  1.0\n  O  O93  1  0.99600800  0.45862700  0.68491300  1.0\n  O  O94  1  0.88570500  0.15949500  0.57273000  1.0\n  O  O95  1  0.15314100  0.30299300  0.48363500  1.0\n  O  O96  1  0.79921500  0.94351100  0.54515900  1.0\n  O  O97  1  0.04969500  0.89907800  0.63992200  1.0\n  O  O98  1  0.52908000  0.92114700  0.69042500  1.0\n", "composition": {"Mn": 19.0, "Nd": 20.0, "O": 60.0}, "description": "", "elements": ["Mn", "Nd", "O"], "formula": "Nd20Mn19O60", "identifiers": {"materials_project_id": "mp-1173614"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.589022806489763, "energy_above_hull": 0.0061721810353301265, "formation_energy_per_atom": -2.9542413005120163, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 73.0060472, "volume": 1232.01210930755}, "record_id": "mp-1173614", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.455534, "alpha": 74.57936806679395, "b": 11.058320710616643, "beta": 75.68323257631306, "c": 12.974520814317152, "gamma": 73.48216550054434, "matrix": [[9.455534, 0.0, 0.0], [3.144033, 10.601958, 0.0], [3.208373, 2.647022, 12.289744]], "pbc": [true, true, true], "volume": 1232.01210930755}, "properties": {}, "sites": [{"abc": [0.457971, 0.292466, 0.818381], "label": "Nd", "properties": {"magmom": 0.012}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [7.875554621005, 5.266984759810001, 10.057692984464001]}, {"abc": [0.773419, 0.978524, 0.726084], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [12.71914969937, 12.296230671839998, 8.923386482496]}, {"abc": [0.858195, 0.892541, 0.019512], "label": "Nd", "properties": {"magmom": 0.01}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [10.983472132959001, 9.514330888542, 0.23979748492800004]}, {"abc": [0.430439, 0.819151, 0.874889], "label": "Nd", "properties": {"magmom": 0.01}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [9.452438621006, 11.000454928215998, 10.752161838416]}, {"abc": [0.170667, 0.581006, 0.925132], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [6.4086181886119995, 8.608645966652, 11.369635446208001]}, {"abc": [0.257183, 0.490828, 0.222534], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [4.6889541072280005, 5.792790234972, 2.7348858912960003]}, {"abc": [0.742817, 0.509172, 0.777466], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [11.118985892772, 7.456189765028, 9.554858108704]}, {"abc": [0.829333, 0.418994, 0.074868], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [9.399321811388, 4.640334033347999, 0.9201085537920001]}, {"abc": [0.569561, 0.180849, 0.125111], "label": "Nd", "properties": {"magmom": 0.01}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [6.355501378993999, 2.248525071784, 1.5375821615840002]}, {"abc": [0.659793, 0.093312, 0.419073], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [7.876613649986999, 2.098585355502, 5.150299887312]}, {"abc": [0.141805, 0.107459, 0.980488], "label": "Nd", "properties": {"magmom": 0.01}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [4.824467867040999, 3.7346491114580003, 12.049946515072001]}, {"abc": [0.226581, 0.021476, 0.273916], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [3.0887903006300004, 0.95274932816, 3.366357517504]}, {"abc": [0.973664, 0.764835, 0.333385], "label": "Nd", "properties": {"magmom": 0.013}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [12.680802968736002, 8.9912259764, 4.09721630344]}, {"abc": [0.051113, 0.68145, 0.613349], "label": "Nd", "properties": {"magmom": 0.015}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [4.593654368369, 8.848252575778, 7.537902192656001]}, 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11.446111861036, 6.699864549296]}, {"abc": [0.049695, 0.899078, 0.639922], "label": "O", "properties": {"magmom": -0.012}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.3497321306100005, 11.225874807008, 7.864477559968]}, {"abc": [0.52908, 0.921147, 0.690425], "label": "O", "properties": {"magmom": -0.028}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.113991423096, 11.593531970176, 8.4851465012]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "-P 1", "number": 2, "point_group": "-1", "symbol": "P-1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nd20Mn20O59\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   9.44110000\n_cell_length_b   11.17337165\n_cell_length_c   13.04427361\n_cell_angle_alpha   73.79980009\n_cell_angle_beta   76.08642176\n_cell_angle_gamma   74.15521557\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nd20Mn20O59\n_chemical_formula_sum   'Nd20 Mn20 O59'\n_cell_volume   1250.91988773\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Nd  Nd0  1  0.85780700  0.89196100  0.01793900  1.0\n  Nd  Nd1  1  0.82825600  0.41998200  0.07784100  1.0\n  Nd  Nd2  1  0.25961500  0.49154500  0.21665000  1.0\n  Nd  Nd3  1  0.22892300  0.02179700  0.27688900  1.0\n  Nd  Nd4  1  0.57107500  0.17896300  0.12316100  1.0\n  Nd  Nd5  1  0.65890100  0.09135300  0.41580600  1.0\n  Nd  Nd6  1  0.54102400  0.70895700  0.18241700  1.0\n  Nd  Nd7  1  0.62979600  0.62279200  0.47563200  1.0\n  Nd  Nd8  1  0.97221200  0.77933300  0.32243900  1.0\n  Nd  Nd9  1  0.05990900  0.68948900  0.61594100  1.0\n  Nd  Nd10  1  0.94300900  0.30876400  0.38273600  1.0\n  Nd  Nd11  1  0.02520200  0.21886200  0.67594700  1.0\n  Nd  Nd12  1  0.36748900  0.38234100  0.52288900  1.0\n  Nd  Nd13  1  0.44930300  0.30024500  0.82026900  1.0\n  Nd  Nd14  1  0.34098500  0.90791000  0.58331600  1.0\n  Nd  Nd15  1  0.43236800  0.82149600  0.87530900  1.0\n  Nd  Nd16  1  0.78579200  0.96294000  0.72465100  1.0\n  Nd  Nd17  1  0.74218000  0.50699800  0.78342600  1.0\n  Nd  Nd18  1  0.16931600  0.58047500  0.92425900  1.0\n  Nd  Nd19  1  0.14142500  0.10857300  0.98274100  1.0\n  Mn  Mn20  1  0.20102600  0.80018600  0.09925900  1.0\n  Mn  Mn21  1  0.49995300  0.50025000  0.00052300  1.0\n  Mn  Mn22  1  0.60017200  0.39966700  0.30151000  1.0\n  Mn  Mn23  1  0.90019000  0.09985000  0.19952800  1.0\n  Mn  Mn24  1  0.19941300  0.29999200  0.10074100  1.0\n  Mn  Mn25  1  0.50076200  0.00161600  0.99844000  1.0\n  Mn  Mn26  1  0.99982300  0.99885900  0.49921500  1.0\n  Mn  Mn27  1  0.60025300  0.90033300  0.29925100  1.0\n  Mn  Mn28  1  0.30084200  0.70100700  0.39906800  1.0\n  Mn  Mn29  1  0.39891300  0.60109900  0.70043000  1.0\n  Mn  Mn30  1  0.90113400  0.59965600  0.19979100  1.0\n  Mn  Mn31  1  0.70192500  0.30526900  0.59872300  1.0\n  Mn  Mn32  1  0.00068000  0.50198100  0.49794800  1.0\n  Mn  Mn33  1  0.79861600  0.19899900  0.89930800  1.0\n  Mn  Mn34  1  0.30076500  0.19960300  0.40135100  1.0\n  Mn  Mn35  1  0.10001300  0.89918700  0.80183800  1.0\n  Mn  Mn36  1  0.39324200  0.09906200  0.70190800  1.0\n  Mn  Mn37  1  0.70071500  0.79927800  0.59908400  1.0\n  Mn  Mn38  1  0.79913700  0.69739400  0.90326700  1.0\n  Mn  Mn39  1  0.09855000  0.40071100  0.79989300  1.0\n  O  O40  1  0.39429600  0.85738800  0.05628300  1.0\n  O  O41  1  0.79071000  0.65973400  0.07935300  1.0\n  O  O42  1  0.54997500  0.49939600  0.15929100  1.0\n  O  O43  1  0.79567500  0.45470100  0.25925700  1.0\n  O  O44  1  0.07682700  0.47094500  0.10509500  1.0\n  O  O45  1  0.31966000  0.63269300  0.02438700  1.0\n  O  O46  1  0.01650500  0.23294200  0.11818300  1.0\n  O  O47  1  0.38354000  0.36642300  0.08032000  1.0\n  O  O48  1  0.94913000  0.10012700  0.35972600  1.0\n  O  O49  1  0.19081700  0.25999000  0.27890000  1.0\n  O  O50  1  0.32202000  0.12910800  0.09425100  1.0\n  O  O51  1  0.08099900  0.96778800  0.17556600  1.0\n  O  O52  1  0.19416400  0.05446000  0.45990200  1.0\n  O  O53  1  0.47733100  0.07109500  0.30532700  1.0\n  O  O54  1  0.71958200  0.23224200  0.22441700  1.0\n  O  O55  1  0.85108300  0.10076600  0.04053900  1.0\n  O  O56  1  0.60918200  0.94038700  0.12094200  1.0\n  O  O57  1  0.41720800  0.83396300  0.31857900  1.0\n  O  O58  1  0.78378400  0.96638300  0.28063200  1.0\n  O  O59  1  0.34937000  0.69921200  0.55989100  1.0\n  O  O60  1  0.59018500  0.86048600  0.47982500  1.0\n  O  O61  1  0.72304000  0.72920300  0.29500000  1.0\n  O  O62  1  0.48127200  0.56771700  0.37640200  1.0\n  O  O63  1  0.00619400  0.74460300  0.14067900  1.0\n  O  O64  1  0.59537800  0.65387400  0.65869500  1.0\n  O  O65  1  0.12033300  0.83362000  0.42298700  1.0\n  O  O66  1  0.87708800  0.67356600  0.50398000  1.0\n  O  O67  1  0.25222800  0.70111900  0.23951400  1.0\n  O  O68  1  0.01102800  0.54031000  0.31918700  1.0\n  O  O69  1  0.82178600  0.43893300  0.51516800  1.0\n  O  O70  1  0.18289900  0.56816500  0.47920500  1.0\n  O  O71  1  0.99039200  0.46018900  0.67918500  1.0\n  O  O72  1  0.74266700  0.29521600  0.75688000  1.0\n  O  O73  1  0.87419200  0.15719700  0.58363100  1.0\n  O  O74  1  0.12209200  0.32723600  0.49592500  1.0\n  O  O75  1  0.40665500  0.34375200  0.34200300  1.0\n  O  O76  1  0.99442000  0.25543700  0.85601600  1.0\n  O  O77  1  0.51095700  0.42782100  0.63000000  1.0\n  O  O78  1  0.28510100  0.27637700  0.70555000  1.0\n  O  O79  1  0.65007700  0.29948600  0.44567800  1.0\n  O  O80  1  0.41076300  0.13944300  0.52573400  1.0\n  O  O81  1  0.20844500  0.03070000  0.71885700  1.0\n  O  O82  1  0.15041000  0.89995100  0.95919400  1.0\n  O  O83  1  0.39704100  0.06519300  0.87177900  1.0\n  O  O84  1  0.53594400  0.93166500  0.69593700  1.0\n  O  O85  1  0.28377900  0.76837900  0.77512100  1.0\n  O  O86  1  0.80609900  0.94368900  0.53975300  1.0\n  O  O87  1  0.67738400  0.86946400  0.90617100  1.0\n  O  O88  1  0.91703400  0.03122100  0.82618800  1.0\n  O  O89  1  0.04918300  0.89672200  0.64014300  1.0\n  O  O90  1  0.81145700  0.73819300  0.72025000  1.0\n  O  O91  1  0.61662500  0.63323900  0.91773900  1.0\n  O  O92  1  0.98155500  0.76715300  0.87982100  1.0\n  O  O93  1  0.92167200  0.52771900  0.89610800  1.0\n  O  O94  1  0.68072900  0.36787500  0.97468100  1.0\n  O  O95  1  0.20334300  0.54625500  0.74336500  1.0\n  O  O96  1  0.44813600  0.50237900  0.84184400  1.0\n  O  O97  1  0.20677300  0.34136300  0.92215200  1.0\n  O  O98  1  0.60230700  0.14733500  0.94069600  1.0\n", "composition": {"Mn": 20.0, "Nd": 20.0, "O": 59.0}, "description": "", "elements": ["Mn", "Nd", "O"], "formula": "Nd20Mn20O59", "identifiers": {"materials_project_id": "mp-1173621"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.020299999999999763, "density": 6.5411183463099025, "energy_above_hull": 0.01588013997474036, "formation_energy_per_atom": -2.951302777814351, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 82.0074487, "volume": 1250.9198877327037}, "record_id": "mp-1173621", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 9.4411, "alpha": 73.79980009260157, "b": 11.173371645466958, "beta": 76.08642175860712, "c": 13.044273609131443, "gamma": 74.15521556516828, "matrix": [[9.4411, 0.0, 0.0], [3.050691, 10.748838, 0.0], [3.136601, 2.892799, 12.326659]], "pbc": [true, true, true], "volume": 1250.9198877327037}, "properties": {}, "sites": [{"abc": [0.857807, 0.891961, 0.017939], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [10.87600654809, 9.639438212579, 0.221127935801]}, {"abc": [0.828256, 0.419982, 0.077841], "label": "Nd", "properties": {"magmom": 0.01}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [9.345039187603, 4.7394968478749995, 0.9595194632189998]}, {"abc": [0.259615, 0.491545, 0.21665], "label": "Nd", "properties": {"magmom": 0.012}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [4.630147690745001, 5.91026247806, 2.67057067235]}, {"abc": [0.228923, 0.021797, 0.276889], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [3.096271161316, 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{"abc": [0.340985, 0.90791, 0.583316], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [7.818655898226, 11.446393450063999, 7.190337421243999]}, {"abc": [0.432368, 0.821496, 0.875309], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [9.333655063245, 11.362220421539, 10.789635562631]}, {"abc": [0.785792, 0.96294, 0.724651], "label": "Nd", "properties": {"magmom": 0.019}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [12.629314293991001, 12.446755751869, 8.932525771009]}, {"abc": [0.74218, 0.506998, 0.783426], "label": "Nd", "properties": {"magmom": 0.012}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [11.010984608644, 7.715933317697999, 9.657025153733999]}, {"abc": [0.169316, 0.580475, 0.924259], "label": "Nd", "properties": {"magmom": 0.011}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [6.268410849484001, 8.913127248991, 11.393025520681]}, {"abc": [0.141425, 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3.0196930067, 6.480543742706]}, {"abc": [0.208445, 0.0307, 0.718857], "label": "O", "properties": {"magmom": 0.016}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.316373888257, 2.409498137343, 8.861105108762999]}, {"abc": [0.15041, 0.899951, 0.959194], "label": "O", "properties": {"magmom": 0.007}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.174117126735, 12.448182950944, 11.823657352845999]}, {"abc": [0.397041, 0.065193, 0.871779], "label": "O", "properties": {"magmom": -0.016}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.681810366642001, 3.2226304151550003, 10.746122456360998]}, {"abc": [0.535944, 0.931665, 0.695937], "label": "O", "properties": {"magmom": 0.017}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.084999619052, 12.027522012932998, 8.578578084483]}, {"abc": [0.283779, 0.768379, 0.775121], "label": "O", "properties": {"magmom": 0.009}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.45451812051, 10.501450647281, 9.554652250738998]}, {"abc": [0.806099, 0.943689, 0.539753], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.182354607552002, 11.704957122028999, 6.653351175227]}, {"abc": [0.677384, 0.869464, 0.906171], "label": "O", "properties": {"magmom": 0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.890012946795, 11.967098245460999, 11.170060912689]}, {"abc": [0.917034, 0.031221, 0.826188], "label": "O", "properties": {"magmom": 0.006}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.344477428099001, 2.7255852914100003, 10.184137745892]}, {"abc": [0.049183, 0.896722, 0.640143], "label": "O", "properties": {"magmom": 0.008}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.207836530145, 11.490524539292998, 7.890824472237]}, {"abc": [0.811457, 0.738193, 0.72025], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.172182294313, 10.018255449484, 8.878276144749998]}, {"abc": [0.616625, 0.633239, 0.917739], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.632015870787999, 9.461417887743, 11.312655704001]}, {"abc": [0.981555, 0.767153, 0.879821], "label": "O", "properties": {"magmom": -0.016}, "species": [{"element": "O", "occu": 1.0}], "xyz": [14.366953091644, 10.791148627193, 10.845253448039]}, {"abc": [0.921672, 0.527719, 0.896108], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.122238371937003, 8.264626366814, 11.046017743172]}, {"abc": [0.680729, 0.367875, 0.974681], "label": "O", "properties": {"magmom": 0.001}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.606288912806, 6.773785001368999, 12.014560320779]}, {"abc": [0.203343, 0.546255, 0.743365], "label": "O", "properties": {"magmom": -0.02}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.91787621187, 8.022012030325, 9.163206867535001]}, {"abc": [0.448136, 0.502379, 0.841844], "label": "O", "properties": {"magmom": 0.003}, "species": [{"element": "O", "occu": 1.0}], "xyz": [8.404028615733, 7.835275966958001, 10.377123919196]}, {"abc": [0.206773, 0.341363, 0.922152], "label": "O", "properties": {"magmom": 0.005}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.885980487485, 6.336855969642, 11.367053250167999]}, {"abc": [0.602307, 0.147335, 0.940696], "label": "O", "properties": {"magmom": -0.034}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.086502190481001, 4.304924494834, 11.595638814664]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Nd9Mn10O30\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   27.55016997\n_cell_length_b   7.81107316\n_cell_length_c   9.55591761\n_cell_angle_alpha   66.10003109\n_cell_angle_beta   54.79503466\n_cell_angle_gamma   45.38114541\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Nd9Mn10O30\n_chemical_formula_sum   'Nd18 Mn20 O60'\n_cell_volume   1196.00990856\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Nd  Nd0  1  0.13390800  0.05655700  0.24797400  1.0\n  Nd  Nd1  1  0.05349900  0.46125400  0.75813200  1.0\n  Nd  Nd2  1  0.14448900  0.53760500  0.24928000  1.0\n  Nd  Nd3  1  0.34310100  0.03543900  0.24131700  1.0\n  Nd  Nd4  1  0.05853600  0.96346900  0.74586600  1.0\n  Nd  Nd5  1  0.25834300  0.45261600  0.75048300  1.0\n  Nd  Nd6  1  0.34507900  0.53387100  0.24645800  1.0\n  Nd  Nd7  1  0.53757700  0.04191700  0.25919700  1.0\n  Nd  Nd8  1  0.25860800  0.96948800  0.75378300  1.0\n  Nd  Nd9  1  0.45723300  0.44826500  0.74934900  1.0\n  Nd  Nd10  1  0.54333100  0.53143800  0.25346500  1.0\n  Nd  Nd11  1  0.74172500  0.03785300  0.25302300  1.0\n  Nd  Nd12  1  0.65345200  0.46592800  0.74770500  1.0\n  Nd  Nd13  1  0.74737800  0.53040500  0.25218700  1.0\n  Nd  Nd14  1  0.93862600  0.04428500  0.25030800  1.0\n  Nd  Nd15  1  0.65729400  0.97007500  0.75238500  1.0\n  Nd  Nd16  1  0.85873500  0.45598600  0.74312200  1.0\n  Nd  Nd17  1  0.85943900  0.96099800  0.74796500  1.0\n  Mn  Mn18  1  0.09946100  0.00240400  0.00005300  1.0\n  Mn  Mn19  1  0.09631600  0.50817400  0.00229100  1.0\n  Mn  Mn20  1  0.30152900  0.99719400  0.99763800  1.0\n  Mn  Mn21  1  0.20029700  0.99957500  0.49816800  1.0\n  Mn  Mn22  1  0.30189000  0.49522500  0.99640700  1.0\n  Mn  Mn23  1  0.20048900  0.49912600  0.49734900  1.0\n  Mn  Mn24  1  0.50052700  0.99313900  0.99918600  1.0\n  Mn  Mn25  1  0.40099200  0.99534300  0.50442700  1.0\n  Mn  Mn26  1  0.49916200  0.50640100  0.99497500  1.0\n  Mn  Mn27  1  0.39922400  0.49958800  0.50267900  1.0\n  Mn  Mn28  1  0.70009700  0.99887700  0.00135600  1.0\n  Mn  Mn29  1  0.59927400  0.99437000  0.50199600  1.0\n  Mn  Mn30  1  0.69970900  0.50169300  0.00112200  1.0\n  Mn  Mn31  1  0.59838500  0.50482800  0.50256300  1.0\n  Mn  Mn32  1  0.80234800  0.99356100  0.49703300  1.0\n  Mn  Mn33  1  0.90042800  0.99518400  0.00344600  1.0\n  Mn  Mn34  1  0.89982300  0.50361900  0.00383000  1.0\n  Mn  Mn35  1  0.80023300  0.50443400  0.49993100  1.0\n  Mn  Mn36  1  0.99987000  0.00173700  0.49741200  1.0\n  Mn  Mn37  1  0.99811700  0.50568000  0.49793000  1.0\n  O  O38  1  0.08751100  0.26945000  0.02608600  1.0\n  O  O39  1  0.06816600  0.48831800  0.25257700  1.0\n  O  O40  1  0.09252800  0.21924400  0.54550700  1.0\n  O  O41  1  0.01077300  0.21309200  0.95115000  1.0\n  O  O42  1  0.00641400  0.71285700  0.54447000  1.0\n  O  O43  1  0.03942000  0.96694000  0.25173200  1.0\n  O  O44  1  0.16395200  0.02020200  0.74313900  1.0\n  O  O45  1  0.27775300  0.28286600  0.04475900  1.0\n  O  O46  1  0.19736500  0.28068900  0.44992200  1.0\n  O  O47  1  0.18906400  0.78435000  0.04629400  1.0\n  O  O48  1  0.11026000  0.78003800  0.45312400  1.0\n  O  O49  1  0.13036300  0.51918200  0.74723100  1.0\n  O  O50  1  0.26949800  0.47999300  0.24816200  1.0\n  O  O51  1  0.29143400  0.21674800  0.53870400  1.0\n  O  O52  1  0.20764600  0.21985500  0.96318400  1.0\n  O  O53  1  0.20530200  0.71286400  0.54621200  1.0\n  O  O54  1  0.12448500  0.71248700  0.95303600  1.0\n  O  O55  1  0.23439900  0.98001800  0.25305500  1.0\n  O  O56  1  0.35426600  0.02246000  0.74976600  1.0\n  O  O57  1  0.48002100  0.27529500  0.04749300  1.0\n  O  O58  1  0.39382400  0.28686400  0.45653300  1.0\n  O  O59  1  0.38685700  0.77322900  0.05555400  1.0\n  O  O60  1  0.30748500  0.78891900  0.45120600  1.0\n  O  O61  1  0.32593400  0.53758600  0.74936800  1.0\n  O  O62  1  0.46584200  0.48832700  0.25153900  1.0\n  O  O63  1  0.49620600  0.23475300  0.52409500  1.0\n  O  O64  1  0.40665300  0.23214400  0.97294500  1.0\n  O  O65  1  0.40306900  0.71702400  0.54651500  1.0\n  O  O66  1  0.32177500  0.71639500  0.95345200  1.0\n  O  O67  1  0.43827600  0.97775700  0.25036700  1.0\n  O  O68  1  0.56324300  0.00900300  0.75331800  1.0\n  O  O69  1  0.59952200  0.27582300  0.45361500  1.0\n  O  O70  1  0.67702900  0.28329400  0.05113700  1.0\n  O  O71  1  0.51138800  0.76876000  0.44443900  1.0\n  O  O72  1  0.59282500  0.78504500  0.04874500  1.0\n  O  O73  1  0.53989600  0.46956900  0.74964600  1.0\n  O  O74  1  0.67330100  0.47536000  0.24522200  1.0\n  O  O75  1  0.69353100  0.21036500  0.54121600  1.0\n  O  O76  1  0.60903700  0.21302500  0.96182500  1.0\n  O  O77  1  0.52715000  0.69313100  0.97658700  1.0\n  O  O78  1  0.61678800  0.69298500  0.52322000  1.0\n  O  O79  1  0.63893700  0.97645900  0.24652200  1.0\n  O  O80  1  0.75950600  0.02532300  0.75533600  1.0\n  O  O81  1  0.79215900  0.28891600  0.46722500  1.0\n  O  O82  1  0.87892100  0.28929000  0.03064400  1.0\n  O  O83  1  0.79070700  0.78868400  0.04344900  1.0\n  O  O84  1  0.70833100  0.78682100  0.45937300  1.0\n  O  O85  1  0.72568100  0.52419600  0.75686500  1.0\n  O  O86  1  0.86213900  0.47866200  0.25085900  1.0\n  O  O87  1  0.88953300  0.21999700  0.54626900  1.0\n  O  O88  1  0.80806000  0.22141800  0.95041700  1.0\n  O  O89  1  0.79738500  0.72723700  0.55802700  1.0\n  O  O90  1  0.72507700  0.71175500  0.95141900  1.0\n  O  O91  1  0.83055900  0.02941100  0.24800400  1.0\n  O  O92  1  0.96197800  0.01300100  0.74940800  1.0\n  O  O93  1  0.99964700  0.26400600  0.47452900  1.0\n  O  O94  1  0.99463300  0.81045800  0.02347400  1.0\n  O  O95  1  0.90368100  0.81132700  0.47477900  1.0\n  O  O96  1  0.93093300  0.52011200  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"xyz": [15.341157668454999, 3.9014742378619998, 25.853562514682004]}, {"abc": [0.830559, 0.029411, 0.248004], "label": "O", "properties": {"magmom": -0.066}, "species": [{"element": "O", "occu": 1.0}], "xyz": [15.888105223396002, 0.11500650372799999, 18.632314935170005]}, {"abc": [0.961978, 0.013001, 0.749408], "label": "O", "properties": {"magmom": -0.061}, "species": [{"element": "O", "occu": 1.0}], "xyz": [17.568148790341, 0.012656392547000012, 25.850486634305]}, {"abc": [0.999647, 0.264006, 0.474529], "label": "O", "properties": {"magmom": -0.048}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.724787547235998, 1.4055164725710003, 24.971952698397]}, {"abc": [0.994633, 0.810458, 0.023474], "label": "O", "properties": {"magmom": -0.075}, "species": [{"element": "O", "occu": 1.0}], "xyz": [22.485124747212996, 4.441523719985, 22.751506650760998]}, {"abc": [0.903681, 0.811327, 0.474779], "label": "O", "properties": {"magmom": -0.067}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.982586098446998, 4.447823643774001, 25.232413292458]}, {"abc": [0.930933, 0.520112, 0.747691], "label": "O", "properties": {"magmom": -0.058}, "species": [{"element": "O", "occu": 1.0}], "xyz": [18.937364126421997, 2.8282495873110007, 27.201019714793002]}, {"abc": [0.918919, 0.729021, 0.947765], "label": "O", "properties": {"magmom": -0.061}, "species": [{"element": "O", "occu": 1.0}], "xyz": [19.189804911261, 3.986521528038, 29.663116077666004]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NdMn2O5\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.72160062\n_cell_length_b   7.49457793\n_cell_length_c   8.63264079\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NdMn2O5\n_chemical_formula_sum   'Nd4 Mn8 O20'\n_cell_volume   370.17611201\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Nd  Nd0  1  -0.00000000  0.35872534  0.67248765  1.0\n  Nd  Nd1  1  -0.00000000  0.64127466  0.32751235  1.0\n  Nd  Nd2  1  -0.00000000  0.85872534  0.82751235  1.0\n  Nd  Nd3  1  -0.00000000  0.14127466  0.17248765  1.0\n  Mn  Mn4  1  0.50000000  0.08956823  0.85089154  1.0\n  Mn  Mn5  1  0.50000000  0.91043177  0.14910846  1.0\n  Mn  Mn6  1  0.50000000  0.58956823  0.64910846  1.0\n  Mn  Mn7  1  0.50000000  0.41043177  0.35089154  1.0\n  Mn  Mn8  1  0.25729344  0.50000000  -0.00000000  1.0\n  Mn  Mn9  1  0.74270656  -0.00000000  0.50000000  1.0\n  Mn  Mn10  1  0.74270656  0.50000000  -0.00000000  1.0\n  Mn  Mn11  1  0.25729344  -0.00000000  0.50000000  1.0\n  O  O12  1  0.25065818  0.90162944  0.29400732  1.0\n  O  O13  1  0.25065818  0.09837056  0.70599268  1.0\n  O  O14  1  0.74934182  0.40162944  0.20599268  1.0\n  O  O15  1  0.74934182  0.59837056  0.79400732  1.0\n  O  O16  1  0.74934182  0.09837056  0.70599268  1.0\n  O  O17  1  0.74934182  0.90162944  0.29400732  1.0\n  O  O18  1  0.25065818  0.59837056  0.79400732  1.0\n  O  O19  1  0.25065818  0.40162944  0.20599268  1.0\n  O  O20  1  0.50000000  0.34679705  0.93743574  1.0\n  O  O21  1  0.50000000  0.65320295  0.06256426  1.0\n  O  O22  1  0.50000000  0.84679705  0.56256426  1.0\n  O  O23  1  0.50000000  0.15320295  0.43743574  1.0\n  O  O24  1  0.27810495  -0.00000000  -0.00000000  1.0\n  O  O25  1  0.72189505  0.50000000  0.50000000  1.0\n  O  O26  1  0.72189505  -0.00000000  -0.00000000  1.0\n  O  O27  1  0.27810495  0.50000000  0.50000000  1.0\n  O  O28  1  -0.00000000  0.15717693  0.44847031  1.0\n  O  O29  1  -0.00000000  0.84282307  0.55152969  1.0\n  O  O30  1  -0.00000000  0.65717693  0.05152969  1.0\n  O  O31  1  -0.00000000  0.34282307  0.94847031  1.0\n", "composition": {"Mn": 8.0, "Nd": 4.0, "O": 20.0}, "description": "", "elements": ["Mn", "Nd", "O"], "formula": "NdMn2O5", "identifiers": {"materials_project_id": "mp-19393"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.1794000000000002, "density": 5.995104951043083, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.6099724363577597, "is_stable": true, "ordering": "FM", "theoretical": false, "total_magnetization": 28.0000001, "volume": 370.17611200563937}, "record_id": "mp-19393", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.72160062, "alpha": 90.0, "b": 7.49457793, "beta": 90.0, "c": 8.63264079, "gamma": 90.0, "matrix": [[5.72160062, 0.0, 0.0], [0.0, 7.49457793, -0.0], [0.0, 0.0, 8.63264079]], "pbc": [true, true, true], "volume": 370.17611200563937}, "properties": {}, "sites": [{"abc": [-0.0, 0.35872534, 0.67248765], "label": "Nd", "properties": {"magmom": 0.023}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.0, 2.688495016095746, 5.805344318161243]}, {"abc": [-0.0, 0.64127466, 0.32751235], "label": "Nd", "properties": {"magmom": 0.023}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.0, 4.806082913904254, 2.8272964718387565]}, {"abc": [-0.0, 0.85872534, 0.82751235], "label": "Nd", "properties": {"magmom": 0.023}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.0, 6.435783981095747, 7.143616866838757]}, {"abc": [-0.0, 0.14127466, 0.17248765], "label": "Nd", "properties": {"magmom": 0.023}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.0, 1.0587939489042537, 1.4890239231612434]}, {"abc": [0.5, 0.08956823, 0.85089154], "label": "Mn", "properties": {"magmom": 3.628}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.86080031, 0.6712760797871639, 7.345441016069916]}, {"abc": [0.5, 0.91043177, 0.14910846], "label": "Mn", "properties": {"magmom": 3.628}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.86080031, 6.823301850212836, 1.2871997739300833]}, {"abc": [0.5, 0.58956823, 0.64910846], "label": "Mn", "properties": {"magmom": 3.628}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.86080031, 4.418565044787164, 5.603520168930084]}, {"abc": [0.5, 0.41043177, 0.35089154], "label": "Mn", "properties": {"magmom": 3.628}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.86080031, 3.076012885212836, 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"properties": {"magmom": 0.068}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.86080031, 1.1481914478808937, 3.776225612127835]}, {"abc": [0.27810495, -0.0, -0.0], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.591205454345069, 0.0, 0.0]}, {"abc": [0.72189505, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.130395165654931, 3.747288965, 4.316320395]}, {"abc": [0.72189505, -0.0, -0.0], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.130395165654931, 0.0, 0.0]}, {"abc": [0.27810495, 0.5, 0.5], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.591205454345069, 3.747288965, 4.316320395]}, {"abc": [-0.0, 0.15717693, 0.44847031], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 1.1779747506831548, 3.871483091209945]}, {"abc": [-0.0, 0.84282307, 0.55152969], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 6.316603179316846, 4.761157698790055]}, {"abc": [-0.0, 0.65717693, 0.05152969], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 4.925263715683155, 0.44483730379005515]}, {"abc": [-0.0, 0.34282307, 0.94847031], "label": "O", "properties": {"magmom": 0.033}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.0, 2.569314214316845, 8.187803486209946]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2 2ab", "number": 55, "point_group": "mmm", "symbol": "Pbam", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NdMn7O12\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.55180434\n_cell_length_b   6.55180434\n_cell_length_c   6.55180434\n_cell_angle_alpha   109.47122063\n_cell_angle_beta   109.47122063\n_cell_angle_gamma   109.47122063\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NdMn7O12\n_chemical_formula_sum   'Nd1 Mn7 O12'\n_cell_volume   216.50147904\n_cell_formula_units_Z   1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Nd  Nd0  1  0.00000000  0.00000000  0.00000000  1.0\n  Mn  Mn1  1  0.50000000  0.50000000  0.00000000  1.0\n  Mn  Mn2  1  0.50000000  0.00000000  0.00000000  1.0\n  Mn  Mn3  1  0.00000000  0.00000000  0.50000000  1.0\n  Mn  Mn4  1  0.00000000  0.50000000  0.50000000  1.0\n  Mn  Mn5  1  0.00000000  0.50000000  0.00000000  1.0\n  Mn  Mn6  1  0.50000000  0.50000000  0.50000000  1.0\n  Mn  Mn7  1  0.50000000  0.00000000  0.50000000  1.0\n  O  O8  1  0.51914900  0.69435500  0.82479400  1.0\n  O  O9  1  0.48085100  0.30564500  0.17520600  1.0\n  O  O10  1  0.13043900  0.30564500  0.82479400  1.0\n  O  O11  1  0.86956100  0.69435500  0.17520600  1.0\n  O  O12  1  0.30564500  0.82479400  0.13043900  1.0\n  O  O13  1  0.69435500  0.17520600  0.86956100  1.0\n  O  O14  1  0.30564500  0.17520600  0.48085100  1.0\n  O  O15  1  0.69435500  0.82479400  0.51914900  1.0\n  O  O16  1  0.82479400  0.51914900  0.69435500  1.0\n  O  O17  1  0.17520600  0.48085100  0.30564500  1.0\n  O  O18  1  0.17520600  0.86956100  0.69435500  1.0\n  O  O19  1  0.82479400  0.13043900  0.30564500  1.0\n", "composition": {"Mn": 7.0, "Nd": 1.0, "O": 12.0}, "description": "", "elements": ["Mn", "Nd", "O"], "formula": "NdMn7O12", "identifiers": {"materials_project_id": "mp-1210129"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 5.528453743982568, "energy_above_hull": 0.029385817968764272, "formation_energy_per_atom": -2.2357263516508623, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 27.9999721, "volume": 216.50147904038818}, "record_id": "mp-1210129", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.551804341079486, "alpha": 109.47122063449069, "b": 6.551804341079486, "beta": 109.47122063449069, "c": 6.551804341079486, "gamma": 109.47122063449069, "matrix": [[-3.782686, 3.782686, 3.782686], [3.782686, -3.782686, 3.782686], [3.782686, 3.782686, -3.782686]], "pbc": [true, true, true], "volume": 216.50147904038818}, "properties": {}, "sites": [{"abc": [0.0, 0.0, 0.0], "label": "Nd", "properties": {"magmom": 0.028}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.5, 0.5, 0.0], "label": "Mn", "properties": {"magmom": 4.085}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 0.0, 3.782686]}, {"abc": [0.5, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 3.975}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [-1.891343, 1.891343, 1.891343]}, {"abc": [0.0, 0.0, 0.5], "label": "Mn", "properties": {"magmom": 3.975}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.891343, 1.891343, -1.891343]}, {"abc": [0.0, 0.5, 0.5], "label": "Mn", "properties": {"magmom": 4.085}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [3.782686, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.0], "label": "Mn", "properties": {"magmom": 3.975}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.891343, -1.891343, 1.891343]}, {"abc": [0.5, 0.5, 0.5], "label": "Mn", "properties": {"magmom": 3.975}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [1.891343, 1.891343, 1.891343]}, {"abc": [0.5, 0.0, 0.5], "label": "Mn", "properties": {"magmom": 4.085}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 3.782686, 0.0]}, {"abc": [0.519149, 0.694355, 0.824794], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.782686, 2.4571874333680004, 1.47036787506]}, {"abc": [0.480851, 0.305645, 0.175206], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.220446049250313e-16, 1.3254985666319998, 2.31231812494]}, {"abc": [0.130439, 0.305645, 0.824794], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.782686, 2.4571874333680004, -1.4703678750600002]}, {"abc": [0.869561, 0.694355, 0.175206], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-2.220446049250313e-16, 1.3254985666320003, 5.253053875060001]}, {"abc": [0.305645, 0.824794, 0.130439], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4571874333680004, -1.4703678750600002, 3.782686]}, {"abc": [0.694355, 0.175206, 0.869561], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3254985666320003, 5.25305387506, 0.0]}, {"abc": [0.305645, 0.175206, 0.480851], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.3254985666319998, 2.31231812494, 2.220446049250313e-16]}, {"abc": [0.694355, 0.824794, 0.519149], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.4571874333680004, 1.4703678750599998, 3.782686000000001]}, {"abc": [0.824794, 0.519149, 0.694355], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.4703678750599998, 3.782686, 2.457187433368]}, {"abc": [0.175206, 0.480851, 0.305645], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.31231812494, 2.220446049250313e-16, 1.325498566632]}, {"abc": [0.175206, 0.869561, 0.694355], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.253053875060001, -4.440892098500626e-16, 1.325498566632]}, {"abc": [0.824794, 0.130439, 0.305645], "label": "O", "properties": {"magmom": -0.081}, "species": [{"element": "O", "occu": 1.0}], "xyz": [-1.4703678750600004, 3.7826860000000004, 2.457187433368]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-I 2 2 3", "number": 204, "point_group": "m-3", "symbol": "Im-3", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NdMnO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.43900702\n_cell_length_b   5.59497621\n_cell_length_c   7.74393852\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NdMnO3\n_chemical_formula_sum   'Nd4 Mn4 O12'\n_cell_volume   235.65668275\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Nd  Nd0  1  0.51170687  0.44827683  0.25000000  1.0\n  Nd  Nd1  1  0.98829313  0.94827683  0.25000000  1.0\n  Nd  Nd2  1  0.48829313  0.55172317  0.75000000  1.0\n  Nd  Nd3  1  0.01170687  0.05172317  0.75000000  1.0\n  Mn  Mn4  1  -0.00000000  0.50000000  -0.00000000  1.0\n  Mn  Mn5  1  0.50000000  -0.00000000  0.50000000  1.0\n  Mn  Mn6  1  -0.00000000  0.50000000  0.50000000  1.0\n  Mn  Mn7  1  0.50000000  -0.00000000  -0.00000000  1.0\n  O  O8  1  0.41779098  0.01923065  0.25000000  1.0\n  O  O9  1  0.08220902  0.51923065  0.25000000  1.0\n  O  O10  1  0.58220902  0.98076935  0.75000000  1.0\n  O  O11  1  0.91779098  0.48076935  0.75000000  1.0\n  O  O12  1  0.78819187  0.20533944  0.04383581  1.0\n  O  O13  1  0.71180813  0.70533944  0.45616419  1.0\n  O  O14  1  0.21180813  0.79466056  0.54383581  1.0\n  O  O15  1  0.28819187  0.29466056  0.95616419  1.0\n  O  O16  1  0.21180813  0.79466056  0.95616419  1.0\n  O  O17  1  0.28819187  0.29466056  0.54383581  1.0\n  O  O18  1  0.78819187  0.20533944  0.45616419  1.0\n  O  O19  1  0.71180813  0.70533944  0.04383581  1.0\n", "composition": {"Mn": 4.0, "Nd": 4.0, "O": 12.0}, "description": "", "elements": ["Mn", "Nd", "O"], "formula": "NdMnO3", "identifiers": {"materials_project_id": "mp-20852"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.8980000000000001, "density": 6.966899949920376, "energy_above_hull": 0.0, "formation_energy_per_atom": -2.963478812086206, "is_stable": true, "ordering": "FM", "theoretical": false, "total_magnetization": 16.0000003, "volume": 235.65668274841266}, "record_id": "mp-20852", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.43900702, "alpha": 90.0, "b": 5.59497621, "beta": 90.0, "c": 7.74393852, "gamma": 90.0, "matrix": [[5.43900702, 0.0, 0.0], [0.0, 5.59497621, 0.0], [0.0, 0.0, 7.74393852]], "pbc": [true, true, true], "volume": 235.65668274841266}, "properties": {}, "sites": [{"abc": [0.51170687, 0.44827683, 0.25], "label": "Nd", "properties": {"magmom": 0.014}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.783177258112228, 2.5080981993442144, 1.93598463]}, {"abc": [0.98829313, 0.94827683, 0.25], "label": "Nd", "properties": {"magmom": 0.014}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [5.375333271887772, 5.305586304344214, 1.93598463]}, {"abc": [0.48829313, 0.55172317, 0.75], "label": "Nd", "properties": {"magmom": 0.014}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.6558297618877726, 3.0868780106557856, 5.80795389]}, {"abc": [0.01170687, 0.05172317, 0.75], "label": "Nd", "properties": {"magmom": 0.014}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.0636737481122274, 0.28938990565578565, 5.80795389]}, {"abc": [-0.0, 0.5, -0.0], "label": "Mn", "properties": {"magmom": 3.768}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 2.797488105, 0.0]}, {"abc": [0.5, -0.0, 0.5], "label": "Mn", "properties": {"magmom": 3.768}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.71950351, 0.0, 3.87196926]}, {"abc": [-0.0, 0.5, 0.5], "label": "Mn", "properties": {"magmom": 3.768}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 2.797488105, 3.87196926]}, {"abc": [0.5, -0.0, -0.0], "label": "Mn", "properties": {"magmom": 3.768}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.71950351, 0.0, 0.0]}, {"abc": [0.41779098, 0.01923065, 0.25], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.2723680731126796, 0.10759502925283648, 1.93598463]}, {"abc": [0.08220902, 0.51923065, 0.25], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.4471354368873204, 2.9050831342528363, 1.93598463]}, {"abc": [0.58220902, 0.98076935, 0.75], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.1666389468873204, 5.487381180747163, 5.80795389]}, {"abc": [0.91779098, 0.48076935, 0.75], "label": "O", "properties": {"magmom": 0.027}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.99187158311268, 2.6898930757471633, 5.80795389]}, {"abc": [0.78819187, 0.20533944, 0.04383581], "label": "O", "properties": {"magmom": 0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.286981114036927, 1.1488692817747224, 0.33946181761440125]}, {"abc": [0.71180813, 0.70533944, 0.45616419], "label": "O", "properties": {"magmom": 0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8715294159630727, 3.9463573867747224, 3.532507442385599]}, {"abc": [0.21180813, 0.79466056, 0.54383581], "label": "O", "properties": {"magmom": 0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1520259059630726, 4.446106928225277, 4.211431077614401]}, {"abc": [0.28819187, 0.29466056, 0.95616419], "label": "O", "properties": {"magmom": 0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5674776040369276, 1.6486188232252776, 7.404476702385599]}, {"abc": [0.21180813, 0.79466056, 0.95616419], "label": "O", "properties": {"magmom": 0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1520259059630726, 4.446106928225277, 7.404476702385599]}, {"abc": [0.28819187, 0.29466056, 0.54383581], "label": "O", "properties": {"magmom": 0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5674776040369276, 1.6486188232252776, 4.211431077614401]}, {"abc": [0.78819187, 0.20533944, 0.45616419], "label": "O", "properties": {"magmom": 0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.286981114036927, 1.1488692817747224, 3.532507442385599]}, {"abc": [0.71180813, 0.70533944, 0.04383581], "label": "O", "properties": {"magmom": 0.03}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.8715294159630727, 3.9463573867747224, 0.33946181761440125]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NdMnO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   14.39294300\n_cell_length_b   14.07822700\n_cell_length_c   19.90936595\n_cell_angle_alpha   87.88079187\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NdMnO3\n_chemical_formula_sum   'Nd4 Mn4 O12'\n_cell_volume   4031.41829528\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Nd  Nd0  1  0.51795700  0.44451700  0.74659200  1.0\n  Nd  Nd1  1  0.48204300  0.55548300  0.25340800  1.0\n  Nd  Nd2  1  0.01795700  0.05548300  0.25340800  1.0\n  Nd  Nd3  1  0.98204300  0.94451700  0.74659200  1.0\n  Mn  Mn4  1  0.00000000  0.50000000  0.50000000  1.0\n  Mn  Mn5  1  0.50000000  0.00000000  0.00000000  1.0\n  Mn  Mn6  1  0.50000000  0.00000000  0.50000000  1.0\n  Mn  Mn7  1  0.00000000  0.50000000  0.00000000  1.0\n  O  O8  1  0.03893300  0.17386300  0.21024300  1.0\n  O  O9  1  0.72511000  0.29928800  0.04413400  1.0\n  O  O10  1  0.46106700  0.67386300  0.21024300  1.0\n  O  O11  1  0.35684800  0.25421300  0.51709000  1.0\n  O  O12  1  0.96106700  0.82613700  0.78975700  1.0\n  O  O13  1  0.14315200  0.75421300  0.51709000  1.0\n  O  O14  1  0.77489000  0.79928800  0.04413400  1.0\n  O  O15  1  0.27489000  0.70071200  0.95586600  1.0\n  O  O16  1  0.64315200  0.74578700  0.48291000  1.0\n  O  O17  1  0.53893300  0.32613700  0.78975700  1.0\n  O  O18  1  0.22511000  0.20071200  0.95586600  1.0\n  O  O19  1  0.85684800  0.24578700  0.48291000  1.0\n", "composition": {"Mn": 4.0, "Nd": 4.0, "O": 12.0}, "description": "", "elements": ["Mn", "Nd", "O"], "formula": "NdMnO3", "identifiers": {"materials_project_id": "mp-1182197"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 0.4072503548338881, "energy_above_hull": 3.9710545234999994, "formation_energy_per_atom": 1.0075757114137929, "is_stable": false, "ordering": "FiM", "theoretical": true, "total_magnetization": 19.6036159, "volume": 4031.418295284199}, "record_id": "mp-1182197", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 14.392943, "alpha": 87.88079187082889, "b": 14.078227, "beta": 90.0, "c": 19.909365951147965, "gamma": 90.0, "matrix": [[14.392943, 0.0, 0.0], [0.0, 14.078227, 0.0], [0.0, 0.736223, 19.895749]], "pbc": [true, true, true], "volume": 4031.418295284199}, "properties": {}, "sites": [{"abc": [0.517957, 0.444517, 0.746592], "label": "Nd", "properties": {"magmom": -0.099}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [7.454925577451, 6.8076694333750005, 14.854007037408]}, {"abc": [0.482043, 0.555483, 0.253408], "label": "Nd", "properties": {"magmom": -0.084}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [6.938017422549001, 8.006780566624998, 5.041741962592]}, {"abc": [0.017957, 0.055483, 0.253408], "label": "Nd", "properties": {"magmom": -0.099}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.258454077451, 0.967667066625, 5.041741962592]}, {"abc": [0.982043, 0.944517, 0.746592], "label": "Nd", "properties": {"magmom": -0.102}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [14.134488922549, 13.846782933375, 14.854007037408]}, {"abc": [0.0, 0.5, 0.5], "label": "Mn", "properties": {"magmom": 4.796}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 7.407225, 9.9478745]}, {"abc": [0.5, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 4.866}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [7.1964715, 0.0, 0.0]}, {"abc": [0.5, 0.0, 0.5], "label": "Mn", "properties": {"magmom": 4.791}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [7.1964715, 0.3681115, 9.9478745]}, {"abc": [0.0, 0.5, 0.0], "label": "Mn", "properties": {"magmom": 4.845}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 7.0391135, 0.0]}, {"abc": [0.038933, 0.173863, 0.210243], "label": "O", "properties": {"magmom": 0.017}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.560360449819, 2.60246851309, 4.182941957007]}, {"abc": [0.72511, 0.299288, 0.044134], "label": "O", "properties": {"magmom": 1.24}, "species": [{"element": "O", "occu": 1.0}], "xyz": [10.436466898730002, 4.245936868258, 0.8780789863659999]}, {"abc": [0.461067, 0.673863, 0.210243], "label": "O", "properties": {"magmom": 0.018}, "species": [{"element": "O", "occu": 1.0}], "xyz": [6.636111050181, 9.64158201309, 4.182941957007]}, {"abc": [0.356848, 0.254213, 0.51709], "label": "O", "properties": {"magmom": -1.126}, "species": [{"element": "O", "occu": 1.0}], "xyz": [5.136092923664, 3.959561871421, 10.28789285041]}, {"abc": [0.961067, 0.826137, 0.789757], "label": "O", "properties": {"magmom": 0.017}, "species": [{"element": "O", "occu": 1.0}], "xyz": [13.832582550181002, 12.21198148691, 15.712807042993]}, {"abc": [0.143152, 0.754213, 0.51709], "label": "O", "properties": {"magmom": -1.225}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.0603785763360003, 10.998675371421, 10.28789285041]}, {"abc": [0.77489, 0.799288, 0.044134], "label": "O", "properties": {"magmom": 1.222}, "species": [{"element": "O", "occu": 1.0}], "xyz": [11.15294760127, 11.285050368257998, 0.8780789863659999]}, {"abc": [0.27489, 0.700712, 0.955866], "label": "O", "properties": {"magmom": 1.234}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9564761012700007, 10.568513131742, 19.017670013634]}, {"abc": [0.643152, 0.745787, 0.48291], "label": "O", "properties": {"magmom": -1.19}, "species": [{"element": "O", "occu": 1.0}], "xyz": [9.256850076335999, 10.854888128578999, 9.607856149589999]}, {"abc": [0.538933, 0.326137, 0.789757], "label": "O", "properties": {"magmom": 0.017}, "species": [{"element": "O", "occu": 1.0}], "xyz": [7.756831949819, 5.17286798691, 15.712807042993]}, {"abc": [0.22511, 0.200712, 0.955866], "label": "O", "properties": {"magmom": 1.22}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.23999539873, 3.5293996317419998, 19.017670013634]}, {"abc": [0.856848, 0.245787, 0.48291], "label": "O", "properties": {"magmom": -1.137}, "species": [{"element": "O", "occu": 1.0}], "xyz": [12.332564423664001, 3.815774628579, 9.607856149589999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_NdMnO3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.49970400\n_cell_length_b   5.65781100\n_cell_length_c   7.90017097\n_cell_angle_alpha   89.42924992\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   NdMnO3\n_chemical_formula_sum   'Nd4 Mn4 O12'\n_cell_volume   245.81178103\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Nd  Nd0  1  0.48436000  0.55262400  0.24849500  1.0\n  Nd  Nd1  1  0.98436000  0.94737600  0.75150500  1.0\n  Nd  Nd2  1  0.51564000  0.44737600  0.75150500  1.0\n  Nd  Nd3  1  0.01564000  0.05262400  0.24849500  1.0\n  Mn  Mn4  1  0.00000000  0.50000000  0.00000000  1.0\n  Mn  Mn5  1  0.50000000  0.00000000  0.00000000  1.0\n  Mn  Mn6  1  0.00000000  0.50000000  0.50000000  1.0\n  Mn  Mn7  1  0.50000000  0.00000000  0.50000000  1.0\n  O  O8  1  0.59448600  0.97299800  0.24001500  1.0\n  O  O9  1  0.09448600  0.52700200  0.75998500  1.0\n  O  O10  1  0.40551400  0.02700200  0.75998500  1.0\n  O  O11  1  0.90551400  0.47299800  0.24001500  1.0\n  O  O12  1  0.21315900  0.79520900  0.05341300  1.0\n  O  O13  1  0.71315900  0.70479100  0.94658700  1.0\n  O  O14  1  0.78684100  0.20479100  0.94658700  1.0\n  O  O15  1  0.28684100  0.29520900  0.05341300  1.0\n  O  O16  1  0.28765400  0.28968100  0.45092900  1.0\n  O  O17  1  0.78765400  0.21031900  0.54907100  1.0\n  O  O18  1  0.71234600  0.71031900  0.54907100  1.0\n  O  O19  1  0.21234600  0.78968100  0.45092900  1.0\n", "composition": {"Mn": 4.0, "Nd": 4.0, "O": 12.0}, "description": "", "elements": ["Mn", "Nd", "O"], "formula": "NdMnO3", "identifiers": {"materials_project_id": "mp-1189476"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 6.679079921996676, "energy_above_hull": 0.011342368500001143, "formation_energy_per_atom": -2.9521364435862063, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 16.0002291, "volume": 245.81178102559846}, "record_id": "mp-1189476", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.499704, "alpha": 89.42924991682571, "b": 5.657811, "beta": 90.0, "c": 7.900170967090332, "gamma": 90.0, "matrix": [[5.499704, 0.0, 0.0], [0.0, 5.657811, 0.0], [0.0, 0.078696, 7.899779]], "pbc": [true, true, true], "volume": 245.81178102559846}, "properties": {}, "sites": [{"abc": [0.48436, 0.552624, 0.248495], "label": "Nd", "properties": {"magmom": 0.015}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.6638366294400004, 3.146197708584, 1.9630555826049998]}, {"abc": [0.98436, 0.947376, 0.751505], "label": "Nd", "properties": {"magmom": 0.015}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [5.41368862944, 5.419214791416, 5.936723417394999]}, {"abc": [0.51564, 0.447376, 0.751505], "label": "Nd", "properties": {"magmom": 0.015}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [2.83586737056, 2.5903092914159997, 5.936723417394999]}, {"abc": [0.01564, 0.052624, 0.248495], "label": "Nd", "properties": {"magmom": 0.015}, "species": [{"element": "Nd", "occu": 1.0}], "xyz": [0.08601537056000001, 0.317292208584, 1.9630555826049998]}, {"abc": [0.0, 0.5, 0.0], "label": "Mn", "properties": {"magmom": 3.85}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 2.8289055, 0.0]}, {"abc": [0.5, 0.0, 0.0], "label": "Mn", "properties": {"magmom": 3.85}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.749852, 0.0, 0.0]}, {"abc": [0.0, 0.5, 0.5], "label": "Mn", "properties": {"magmom": 4.099}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [0.0, 2.8682535, 3.9498895]}, {"abc": [0.5, 0.0, 0.5], "label": "Mn", "properties": {"magmom": 4.099}, "species": [{"element": "Mn", "occu": 1.0}], "xyz": [2.749852, 0.039348, 3.9498895]}, {"abc": [0.594486, 0.972998, 0.240015], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.269497032144, 5.523927007818, 1.896065456685]}, {"abc": [0.094486, 0.527002, 0.759985], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [0.519645032144, 3.0414854921819994, 6.0037135433149995]}, {"abc": [0.405514, 0.027002, 0.759985], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [2.230206967856, 0.212579992182, 6.0037135433149995]}, {"abc": [0.905514, 0.472998, 0.240015], "label": "O", "properties": {"magmom": -0.025}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.980058967856, 2.6950215078179998, 1.896065456685]}, {"abc": [0.213159, 0.795209, 0.053413], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.172311404936, 4.503345616947, 0.421950895727]}, {"abc": [0.713159, 0.704791, 0.946587], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.922163404936, 4.062066883052999, 7.477828104273]}, {"abc": [0.786841, 0.204791, 0.946587], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.327392595064, 1.233161383053, 7.477828104273]}, {"abc": [0.286841, 0.295209, 0.053413], "label": "O", "properties": {"magmom": -0.026}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5775405950640002, 1.674440116947, 0.421950895727]}, {"abc": [0.287654, 0.289681, 0.450929], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.5820118544160002, 1.674446656875, 3.562239444691]}, {"abc": [0.787654, 0.210319, 0.549071], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [4.331863854416, 1.2331548431250001, 4.337539555308999]}, {"abc": [0.712346, 0.710319, 0.549071], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [3.9176921455840006, 4.062060343125, 4.337539555308999]}, {"abc": [0.212346, 0.789681, 0.450929], "label": "O", "properties": {"magmom": -0.04}, "species": [{"element": "O", "occu": 1.0}], "xyz": [1.1678401455840002, 4.503352156875, 3.562239444691]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Monoclinic", "hall": "-P 2ybc", "number": 14, "point_group": "2/m", "symbol": "P2_1/c", "symprec": 0.1, "version": "2.7.0"}}}