zdcao/CrystalFormer
Updated
e_above_hull
float64 0
0.1
| e_form
float64 -6.19
0.1
| mat_id
stringlengths 12
12
| formula
stringlengths 1
18
⌀ | elements
stringlengths 5
40
| spg
int64 1
229
| band_gap_dir
float64 0
18
| band_gap_ind
float64 0
17.7
| nsites
int64 1
20
| structure
stringlengths 494
5.93k
|
|---|---|---|---|---|---|---|---|---|---|
0
| -1.73807
|
agm003187479
|
RbSmSe2
|
['Se', 'Rb', 'Sm']
| 166
| 2.4949
| 1.8964
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[8.39405662, -0.00019345, -0.000117], [7.27786854, 4.1824414, -0.000117], [7.27786839, 1.9421896, 3.70414744]], 'pbc': [True, True, True], 'a': 8.39405662304453, 'b': 8.394056621422369, 'c': 8.394056051860025, 'alpha': 29.886412546766323, 'beta': 29.886412503269458, 'gamma': 29.88641717682459, 'volume': 130.0529418598969}, 'sites': [{'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.23296626, 0.23296626, 0.23296626], 'xyz': [5.346527571115623, 1.4267873106270632, 0.8628868614805344], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.893, 'forces': [0.00243836, 0.00065071, 0.00039353]}}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.76703374, 0.76703374, 0.76703374], 'xyz': [17.60326597888438, 4.697650239372937, 2.841026578519466], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.893, 'forces': [-0.00243836, -0.00065071, -0.00039353]}}, {'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Rb', 'properties': {'magmom': 0.0, 'charge': 7.318, 'forces': [0.0, 0.0, -0.0]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [11.474896775000001, 3.062218775, 1.85195672], 'label': 'Sm', 'properties': {'magmom': -0.0, 'charge': 8.832, 'forces': [-0.0, 0.0, -0.0]}}]}
|
0.047707
| -0.435735
|
agm002248267
|
NdAl2Os
|
['Nd', 'Os', 'Al']
| 63
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.12207533, -0.01242838, 0.0], [-2.05576695, 5.33444731, 0.0], [0.0, 0.0, 7.40779393]], 'pbc': [True, True, True], 'a': 4.122094066227024, 'b': 5.716861538980854, 'c': 7.40779393, 'alpha': 90.0, 'beta': 90.0, 'gamma': 111.24820664594877, 'volume': 162.70066568494337}, 'sites': [{'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.9374959, 0.8759213, 0.25], 'xyz': [2.0637386620251124, 4.6609044672630615, 1.8519484825], 'label': 'Nd', 'properties': {'magmom': 0.0, 'charge': 8.852, 'forces': [-0.00348268, -0.00539467, 0.0]}}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.0625041, 0.1240787, 0.75], 'xyz': [0.002569717974887975, 0.661114462736939, 5.5558454475], 'label': 'Nd', 'properties': {'magmom': -0.0, 'charge': 8.852, 'forces': [0.00348268, 0.00539467, -0.0]}}, {'species': [{'element': 'Os', 'occu': 1}], 'abc': [0.78261768, 0.56604537, 0.75], 'xyz': [2.062351667703313, 3.0098125314126962, 5.5558454475], 'label': 'Os', 'properties': {'magmom': -0.001, 'charge': 12.74, 'forces': [-0.0002509, 0.02345403, 0.0]}}, {'species': [{'element': 'Os', 'occu': 1}], 'abc': [0.21738232, 0.43395463, 0.25], 'xyz': [0.003956712296687037, 2.312206398587304, 1.8519484825], 'label': 'Os', 'properties': {'magmom': 0.001, 'charge': 12.739, 'forces': [0.0002509, -0.02345403, 0.0]}}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.33622135, 0.67284658, 0.55556398], 'xyz': [0.0027139706697645316, 3.585085942021786, 4.115503478770641], 'label': 'Al', 'properties': {'magmom': -0.0, 'charge': 0.797, 'forces': [-0.00068746, -0.01441814, 0.00344222]}}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.66377865, 0.32715342, 0.44443602], 'xyz': [2.063594409330236, 1.7369329879782132, 3.2922904512293587], 'label': 'Al', 'properties': {'magmom': 0.0, 'charge': 0.797, 'forces': [0.00068746, 0.01441814, -0.00344222]}}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.33622135, 0.67284658, 0.94443602], 'xyz': [0.0027139706697645316, 3.585085942021786, 6.996187416229359], 'label': 'Al', 'properties': {'magmom': -0.0, 'charge': 0.798, 'forces': [-0.00068746, -0.01441814, -0.00344222]}}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.66377865, 0.32715342, 0.05556398], 'xyz': [2.063594409330236, 1.7369329879782132, 0.4116065137706414], 'label': 'Al', 'properties': {'magmom': 0.0, 'charge': 0.798, 'forces': [0.00068746, 0.01441814, 0.00344222]}}]}
|
0.084826
| -0.31418
|
agm005798120
|
KAgTe3
|
['K', 'Ag', 'Te']
| 14
| 0.047
| 0
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.87054896, 0.0, 0.25100726], [0.0, 8.93319126, 0.0], [-1.66909597, 0.0, 13.31831857]], 'pbc': [True, True, True], 'a': 5.875912672626252, 'b': 8.93319126, 'c': 13.42249942779202, 'alpha': 90.0, 'beta': 94.69494945589899, 'gamma': 90.0, 'volume': 702.1916805176634}, 'sites': [{'species': [{'element': 'K', 'occu': 1}], 'abc': [0.73190357, 0.83497584, 0.46375898], 'xyz': [3.522617497114476, 7.458998876199158, 6.360202945028178], 'label': 'K', 'properties': {'magmom': -0.0, 'charge': 7.556, 'forces': [-0.0032166, 9.279e-05, 9.332e-05]}}, {'species': [{'element': 'K', 'occu': 1}], 'abc': [0.26809643, 0.16502416, 0.53624102], 'xyz': [0.6788354928855234, 1.4741923838008415, 7.209122884971824], 'label': 'K', 'properties': {'magmom': -0.0, 'charge': 7.556, 'forces': [0.0032166, -9.279e-05, -9.332e-05]}}, {'species': [{'element': 'K', 'occu': 1}], 'abc': [0.76809643, 0.33497584, 0.03624102], 'xyz': [4.448657957885524, 2.9924032461991583, 0.6754672299718232], 'label': 'K', 'properties': {'magmom': -0.0, 'charge': 7.556, 'forces': [0.0032166, 9.279e-05, -9.332e-05]}}, {'species': [{'element': 'K', 'occu': 1}], 'abc': [0.23190357, 0.66502416, 0.96375898], 'xyz': [-0.24720496788552349, 5.940788013800841, 12.893858600028178], 'label': 'K', 'properties': {'magmom': -0.0, 'charge': 7.556, 'forces': [-0.0032166, -9.279e-05, 9.332e-05]}}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.48027578, 0.0332409, 0.82961446], 'xyz': [1.4347763289524622, 0.29694731735453395, 11.169622376140687], 'label': 'Ag', 'properties': {'magmom': -0.0, 'charge': 9.48, 'forces': [-0.00199628, 0.00095979, -0.00182472]}}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.51972422, 0.9667591, 0.17038554], 'xyz': [2.766676661047537, 8.636243942645464, 2.399703453859315], 'label': 'Ag', 'properties': {'magmom': -0.0, 'charge': 9.48, 'forces': [0.00199628, -0.00095979, 0.00182472]}}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.01972422, 0.5332409, 0.67038554], 'xyz': [-1.0031458039524626, 4.763542947354534, 8.933359108859316], 'label': 'Ag', 'properties': {'magmom': -0.0, 'charge': 9.48, 'forces': [0.00199628, 0.00095979, 0.00182472]}}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.98027578, 0.4667591, 0.32961446], 'xyz': [5.204598793952462, 4.1696483126454655, 4.635966721140685], 'label': 'Ag', 'properties': {'magmom': -0.0, 'charge': 9.48, 'forces': [-0.00199628, -0.00095979, -0.00182472]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.15701049, 0.85596439, 0.70730698], 'xyz': [-0.25882546109228044, 7.646493607619231, 9.459550459310776], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.328, 'forces': [-0.00293674, 0.00049006, -0.00302444]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.84298951, 0.14403561, 0.29269302], 'xyz': [4.46027845109228, 1.2866976523807685, 4.109775370689224], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.328, 'forces': [0.00293674, -0.00049006, 0.00302444]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.34298951, 0.35596439, 0.79269302], 'xyz': [0.6904559860922801, 3.1798979776192313, 10.643431025689223], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.328, 'forces': [0.00293674, 0.00049006, 0.00302444]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.65701049, 0.64403561, 0.20730698], 'xyz': [3.5109970039077196, 5.753293282380768, 2.925894804310776], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.328, 'forces': [-0.00293674, -0.00049006, -0.00302444]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.72480604, 0.44279141, 0.50118413], 'xyz': [3.4184849327127624, 3.9555403538150764, 6.856861483700144], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.334, 'forces': [-0.0010429, 0.00208367, -0.0003192]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.27519396, 0.55720859, 0.49881587], 'xyz': [0.7829680572872376, 4.977650906184923, 6.712464346299855], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.334, 'forces': [0.0010429, -0.00208367, 0.0003192]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.77519396, 0.94279141, 0.99881587], 'xyz': [2.883694552287237, 8.422135983815076, 13.497127261299857], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.334, 'forces': [0.0010429, 0.00208367, 0.0003192]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.22480604, 0.05720859, 0.00118413], 'xyz': [1.3177584377127622, 0.5110552761849233, 0.0721985687001445], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.334, 'forces': [-0.0010429, -0.00208367, -0.0003192]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.19455803, 0.93369789, 0.30805129], 'xyz': [0.6279952739838475, 8.340901830428441, 4.151560694140753], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.344, 'forces': [-0.00244598, 0.00301836, 0.00074207]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.80544197, 0.06630211, 0.69194871], 'xyz': [3.5734577160161525, 0.5922894295715585, 9.417765135859247], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.344, 'forces': [0.00244598, -0.00301836, -0.00074207]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.30544197, 0.43369789, 0.19194871], 'xyz': [1.4727312210161525, 3.8743062004284408, 2.633102220859247], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.344, 'forces': [0.00244598, 0.00301836, -0.00074207]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.69455803, 0.56630211, 0.80805129], 'xyz': [2.728721768983848, 5.0588850595715575, 10.936223609140754], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.344, 'forces': [-0.00244598, -0.00301836, 0.00074207]}}]}
|
0.074294
| -0.200315
|
agm006099889
|
Pm(H2Pd)6
|
['Pm', 'H', 'Pd']
| 148
| 0
| 0
| 19
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.86685699, -0.30820046, -2.18755655], [-3.0535377, 5.01905427, -2.1875565], [-0.18405747, -0.30820056, 6.25871787]], 'pbc': [True, True, True], 'a': 6.269003279956389, 'b': 6.26900324543055, 'c': 6.269004236216822, 'alpha': 111.92761933706063, 'beta': 111.92762345320888, 'gamma': 111.92761093157225, 'volume': 170.24544693847434}, 'sites': [{'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Pm', 'properties': {'magmom': 0.0, 'charge': 8.834, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.37150072, 0.17319446, 0.52954794], 'xyz': [1.5532185288007787, 0.5915687295541665, 2.122739654996982], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.524, 'forces': [0.00799498, 0.00428329, 0.01275689]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.17319446, 0.52954794, 0.37150072], 'xyz': [-0.6692649530934413, 2.4899545072408493, 0.7878294813765434], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.524, 'forces': [-0.00317664, 0.01492974, 0.00346646]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.52954794, 0.37150072, 0.17319446], 'xyz': [1.9405128451063405, 1.6479967267631244, -0.8871196176896867], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.524, 'forces': [0.0120723, 0.00907006, -0.00412288]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.62849928, 0.82680554, 0.47045206], 'xyz': [1.0760432911992208, 3.8110845204458332, -0.23913483499698174], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.524, 'forces': [-0.00799498, -0.00428329, -0.01275689]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.82680554, 0.47045206, 0.62849928], 'xyz': [3.29852677309344, 1.9126987427591509, 1.0957753386234566], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.524, 'forces': [0.00317664, -0.01492974, -0.00346646]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.47045206, 0.62849928, 0.82680654], 'xyz': [0.6887487908361895, 2.754656215036315, 2.770730696407557], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.524, 'forces': [-0.0120723, -0.00907006, 0.00412288]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.09638009, 0.929341, 0.64837044], 'xyz': [-2.3916669977515577, 4.434880393567782, 1.8141448167721732], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.533, 'forces': [-0.00176829, 0.00140042, 0.00399032]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.35162956, 0.90361991, 0.070659], 'xyz': [-0.709282436451713, 4.405167832231878, -2.3036944088252027], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.533, 'forces': [-0.00444458, 0.0008927, -0.00067781]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.070659, 0.35162956, 0.90361991], 'xyz': [-0.8254858643142298, 1.4645745459839317, 4.731721990568201], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.533, 'forces': [0.00028904, -0.0034897, 0.0029579]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.90361991, 0.070659, 0.35162956], 'xyz': [5.020928817751558, -0.03222714356778224, 0.06946000322782675], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.533, 'forces': [0.00176829, -0.00140042, -0.00399032]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.64837044, 0.09638009, 0.929341], 'xyz': [3.3385442564517125, -0.0025145822318781152, 4.187299228825203], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.533, 'forces': [0.00444458, -0.0008927, 0.00067781]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.929341, 0.64837044, 0.09638009], 'xyz': [3.4547476843142295, 2.9380787040160685, -2.8481171705682016], 'label': 'H', 'properties': {'magmom': -0.0, 'charge': 0.533, 'forces': [-0.00028904, 0.0034897, -0.0029579]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.23787408, 0.28685625, 0.71573737], 'xyz': [0.3879100256255401, 1.1458435273136833, 3.331721011813453], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.646, 'forces': [0.0124506, 0.01476902, -0.01282092]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.71314375, 0.28426263, 0.76212592], 'xyz': [3.1756307684995386, 0.9720506997722899, 2.588048269326533], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.646, 'forces': [-0.01686024, 0.00015778, -0.01591304]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.28426263, 0.76212592, 0.71314375], 'xyz': [-0.7907114654272129, 3.517750176616368, 2.174331443712606], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.646, 'forces': [0.00985611, -0.01796538, -0.01084527]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.76212592, 0.71314375, 0.28426263], 'xyz': [2.24135179437446, 3.2568097226863166, -1.4481161918134529], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.646, 'forces': [-0.0124506, -0.01476902, 0.01282092]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.28685625, 0.71573737, 0.23787408], 'xyz': [-0.5463689484995392, 3.4306025502277104, -0.704443449326533], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.646, 'forces': [0.01686024, -0.00015778, 0.01591304]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.71573737, 0.23787408, 0.28685625], 'xyz': [3.4199732854272127, 0.8849030733836314, -0.29072662371260627], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.646, 'forces': [-0.00985611, 0.01796538, 0.01084527]}}]}
|
0.033952
| -0.459576
|
agm006101158
|
Ca5NdGa6
|
['Ca', 'Nd', 'Ga']
| 71
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.01635974, -0.00320073, -1.40541825], [-3.76268834, 7.27102101, -3.79807713], [-0.19429594, -1.08364993, 8.95761729]], 'pbc': [True, True, True], 'a': 5.209517803328679, 'b': 9.025018557169975, 'c': 9.025018315615567, 'alpha': 120.36163744244297, 'beta': 106.76343291928812, 'gamma': 106.76342646089928, 'volume': 298.2481585780376}, 'sites': [{'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.49999975, 0.16972328, 0.8302765], 'xyz': [1.7082434562001, 0.3327320994606504, 6.089968250038661], 'label': 'Ca', 'properties': {'magmom': 0.0, 'charge': 8.161, 'forces': [0.0007148, -0.00167356, 0.00255514]}}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.99999997, 0.33292289, 0.66707701], 'xyz': [3.634064158476766, 1.6946106428048315, 3.305535536137544], 'label': 'Ca', 'properties': {'magmom': 0.0, 'charge': 8.161, 'forces': [-0.00114922, 0.00269066, -0.00410803]}}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [0.5296877300000002, 3.0920851750000002, 1.8770609550000001], 'label': 'Ca', 'properties': {'magmom': 0.0, 'charge': 8.169, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [3e-08, 0.66707711, 0.33292299], 'xyz': [-2.574688698476766, 4.489559707195168, 0.4485863738624549], 'label': 'Ca', 'properties': {'magmom': 0.0, 'charge': 8.161, 'forces': [0.00114922, -0.00269066, 0.00410803]}}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.50000025, 0.83027672, 0.1697235], 'xyz': [-0.6488679962000996, 5.851438250539349, -2.335846340038661], 'label': 'Ca', 'properties': {'magmom': 0.0, 'charge': 8.161, 'forces': [-0.0007148, 0.00167356, -0.00255514]}}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Nd', 'properties': {'magmom': -0.0, 'charge': 8.841, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Ga', 'occu': 1}], 'abc': [0.25127623, 0.08769728, 0.41826793], 'xyz': [0.8492466702540608, 0.18358848496645996, 3.0604548086561056], 'label': 'Ga', 'properties': {'magmom': -0.0, 'charge': 11.607, 'forces': [0.0031448, 7.4e-07, -0.00238456]}}, {'species': [{'element': 'Ga', 'occu': 1}], 'abc': [0.74872423, 0.58173212, 0.91230301], 'xyz': [1.3897366479142403, 3.238772909681864, 4.9103270582774305], 'label': 'Ga', 'properties': {'magmom': -0.0, 'charge': 11.607, 'forces': [-0.00370356, 0.0013075, 0.00038716]}}, {'species': [{'element': 'Ga', 'occu': 1}], 'abc': [0.7531162, 0.252636, 0.25263592], 'xyz': [2.778225120203383, 1.5607422452440485, 0.24504161940172642], 'label': 'Ga', 'properties': {'magmom': 0.0, 'charge': 11.603, 'forces': [-0.00017702, 0.00123122, 0.00085594]}}, {'species': [{'element': 'Ga', 'occu': 1}], 'abc': [0.2468838, 0.747364, 0.74736408], 'xyz': [-1.7188496602033834, 4.623428104755951, 3.5090802905982725], 'label': 'Ga', 'properties': {'magmom': 0.0, 'charge': 11.603, 'forces': [0.00017702, -0.00123122, -0.00085594]}}, {'species': [{'element': 'Ga', 'occu': 1}], 'abc': [0.25127577, 0.41826788, 0.08769699], 'xyz': [-0.33036118791423974, 2.945397440318136, -1.1562051482774298], 'label': 'Ga', 'properties': {'magmom': -0.0, 'charge': 11.607, 'forces': [0.00370356, -0.0013075, -0.00038716]}}, {'species': [{'element': 'Ga', 'occu': 1}], 'abc': [0.74872377, 0.91230272, 0.58173207], 'xyz': [0.21012878974593932, 6.00058186503354, 0.6936671013438946], 'label': 'Ga', 'properties': {'magmom': -0.0, 'charge': 11.607, 'forces': [-0.0031448, -7.4e-07, 0.00238456]}}]}
|
0.068821
| -0.288975
|
agm005865511
|
Pm3InNi
|
['Pm', 'In', 'Ni']
| 12
| 0.0447
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.04773154, 4e-08, 1.40964614], [2.21592252, 5.8100992, 1.80752003], [0.08744353, -0.38585495, 9.42928096]], 'pbc': [True, True, True], 'a': 5.240867861330571, 'b': 6.475700270035279, 'c': 9.437577540661422, 'alpha': 75.79653341264648, 'beta': 73.87943706505278, 'gamma': 66.13040310542179, 'volume': 278.13929500083646}, 'sites': [{'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.87234472, 0.98196243, 0.27334714], 'xyz': [6.603217058164398, 5.599826816829503, 5.582081110902308], 'label': 'Pm', 'properties': {'magmom': 0.0, 'charge': 9.079, 'forces': [1.84e-05, 0.00112643, -6.589e-05]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.12765528, 0.01803757, 0.72665286], 'xyz': [0.7478805318356033, -0.1755825268295018, 7.064366019097691], 'label': 'Pm', 'properties': {'magmom': 0.0, 'charge': 9.079, 'forces': [-1.84e-05, -0.00112643, 6.589e-05]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.62437341, 0.68671517, 0.06453801], 'xyz': [4.679020395836555, 3.9649809741981508, 2.7299440208942825], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.102, 'forces': [-0.00021291, 0.00052636, 0.0007624]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.37562659, 0.31328483, 0.93546199], 'xyz': [2.6720771941634447, 1.4592633158018493, 9.916503109105717], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.102, 'forces': [0.00021291, -0.00052636, -0.0007624]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.85839403, 0.6135068, 0.66970515], 'xyz': [5.750987535647022, 3.3061263550423288, 8.633795680238691], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 8.972, 'forces': [0.00011799, 0.00076445, -0.00042252]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.14160597, 0.3864932, 0.33029485], 'xyz': [1.6001100543529783, 2.118117934957671, 4.012651449761307], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 8.972, 'forces': [-0.00011799, -0.00076445, 0.00042252]}}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.41784765, 0.73807972, 0.42622599], 'xyz': [3.78198094006652, 4.1238549993619795, 5.942115816731513], 'label': 'In', 'properties': {'magmom': 0.0, 'charge': 11.496, 'forces': [-0.00099102, 0.00147222, 0.00354869]}}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.58215235, 0.26192028, 0.57377401], 'xyz': [3.56911664993348, 1.3003892906380206, 6.7043313132684865], 'label': 'In', 'properties': {'magmom': 0.0, 'charge': 11.496, 'forces': [0.00099102, -0.00147222, -0.00354869]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.10444526, 0.77071228, 0.0203962], 'xyz': [2.236833846524632, 4.470044830904796, 1.732630241383617], 'label': 'Ni', 'properties': {'magmom': -0.0, 'charge': 14.564, 'forces': [0.00131645, 0.00383512, -0.00471401]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.89555474, 0.22928772, 0.9796038], 'xyz': [5.114263743475369, 0.9541994590952037, 10.913816888616383], 'label': 'Ni', 'properties': {'magmom': -0.0, 'charge': 14.564, 'forces': [-0.00131645, -0.00383512, 0.00471401]}}]}
|
0.084404
| -0.465524
|
agm005934119
|
Nd2InBi4
|
['Nd', 'Bi', 'In']
| 139
| 0
| 0
| 7
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.15937082, 0.01921949, -3.53689072], [-2.04760925, 5.8090892, -3.53689072], [-0.20815062, -0.29504801, 6.78276995]], 'pbc': [True, True, True], 'a': 7.1026624763031965, 'b': 7.102662665470206, 'c': 6.7923742685039326, 'alpha': 121.59793484072233, 'beta': 121.59793362350186, 'gamma': 89.98948411460148, 'volume': 230.12975494646273}, 'sites': [{'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.28582113, 0.78562948, 0.5714801], 'xyz': [0.032862200408074735, 4.400670997559839, 0.08661432985565565], 'label': 'Nd', 'properties': {'magmom': -0.0, 'charge': 8.754, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.78562948, 0.28582113, 0.5714801], 'xyz': [4.134779367677659, 1.5068457710897603, 0.08661432985565565], 'label': 'Nd', 'properties': {'magmom': -0.0, 'charge': 8.754, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.78586244, 0.78586244, 0.07164618], 'xyz': [3.2163657833108, 4.559109825363501, -5.073059585728823], 'label': 'Bi', 'properties': {'magmom': 0.0, 'charge': 3.826, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.28562239, 0.28562239, 0.07129924], 'xyz': [1.1595701857220235, 1.6436587588190565, -1.5368240187006037], 'label': 'Bi', 'properties': {'magmom': 0.0, 'charge': 3.826, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.7857279, 0.28573256, 0.07145996], 'xyz': [4.239646431858523, 1.6538630989084435, -3.30494208850473], 'label': 'Bi', 'properties': {'magmom': 0.0, 'charge': 3.826, 'forces': [-0.0, -0.0, 0.0]}}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.28573256, 0.7857279, 0.07145996], 'xyz': [0.13619464138564916, 4.5487709731155945, -3.30494208850473], 'label': 'Bi', 'properties': {'magmom': 0.0, 'charge': 3.826, 'forces': [0.0, -0.0, -0.0]}}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.7856041, 0.7856041, 0.57117545], 'xyz': [3.111326223568158, 4.410219023046275, -1.683040023330177], 'label': 'In', 'properties': {'magmom': -0.0, 'charge': 11.351, 'forces': [0.0, 0.0, 0.0]}}]}
|
0.04346
| -0.365788
|
agm003577226
|
Ac6MgPb3
|
['Ac', 'Mg', 'Pb']
| 63
| 0.0305
| 0
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[9.67164585, -0.0, 0.0], [0.0, 8.89629787, 1.11318368], [0.0, -0.90009652, 8.92037667]], 'pbc': [True, True, True], 'a': 9.67164585, 'b': 8.965673075524496, 'c': 8.965673074565924, 'alpha': 88.62955201624399, 'beta': 90.0, 'gamma': 90.0, 'volume': 777.2163690156393}, 'sites': [{'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.14852675, 0.66746525, 0.6674756], 'xyz': [1.4364981252514877, 5.337177217129105, 6.697145193301371], 'label': 'Ac', 'properties': {'magmom': 0.0, 'charge': 8.227, 'forces': [0.0, 0.00118389, 0.00148553]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.64852675, 0.6674756, 0.66746525], 'xyz': [6.272321050251488, 5.337278609811041, 6.697064388853925], 'label': 'Ac', 'properties': {'magmom': 0.0, 'charge': 8.227, 'forces': [0.0, 0.00118389, 0.00148553]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.3985097, 0.50526802, 0.99709231], 'xyz': [3.8542446861897455, 3.597535491755356, 9.45689509385032], 'label': 'Ac', 'properties': {'magmom': -0.0, 'charge': 8.238, 'forces': [0.0, -0.00146708, -0.00028929]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.8985097, 0.99709231, 0.50526802], 'xyz': [8.690067611189745, 8.41564020717709, 5.617127944650594], 'label': 'Ac', 'properties': {'magmom': -0.0, 'charge': 8.238, 'forces': [0.0, 4.538e-05, -0.00149464]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.15340354, 0.16430344, 0.83569656], 'xyz': [1.4836647110163093, 0.7094847778737016, 7.637628004999114], 'label': 'Ac', 'properties': {'magmom': 0.0, 'charge': 8.214, 'forces': [0.0009064, 0.00207623, -0.00165464]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.64368628, 0.16429415, 0.83570585], 'xyz': [6.225505738663939, 0.7093937693698185, 7.637700533821991], 'label': 'Ac', 'properties': {'magmom': 0.0, 'charge': 8.214, 'forces': [-0.0009064, 0.00207623, -0.00165464]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.14368628, 0.83570585, 0.16429415], 'xyz': [1.389682813663938, 7.286807580630181, 2.3958598161780085], 'label': 'Ac', 'properties': {'magmom': 0.0, 'charge': 8.214, 'forces': [-0.0009064, -0.00207623, 0.00165464]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.65340354, 0.83569656, 0.16430344], 'xyz': [6.3194876360163095, 7.2867165721262985, 2.3959323450008854], 'label': 'Ac', 'properties': {'magmom': 0.0, 'charge': 8.214, 'forces': [0.0009064, -0.00207623, 0.00165464]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.3985097, 0.00290769, 0.49473198], 'xyz': [3.8542446861897455, -0.4194388571770893, 4.416432405349406], 'label': 'Ac', 'properties': {'magmom': -0.0, 'charge': 8.238, 'forces': [0.0, -4.538e-05, 0.00149464]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.8985097, 0.49473198, 0.00290769], 'xyz': [8.690067611189745, 4.398665858244644, 0.5766652561496787], 'label': 'Ac', 'properties': {'magmom': -0.0, 'charge': 8.238, 'forces': [0.0, 0.00146708, 0.00028929]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.14852675, 0.3325244, 0.33253475], 'xyz': [1.4364981252514877, 2.658922740188958, 3.336495961146074], 'label': 'Ac', 'properties': {'magmom': 0.0, 'charge': 8.227, 'forces': [0.0, -0.00118389, -0.00148553]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.64852675, 0.33253475, 0.3325244], 'xyz': [6.272321050251488, 2.6590241328708943, 3.336415156698628], 'label': 'Ac', 'properties': {'magmom': 0.0, 'charge': 8.227, 'forces': [0.0, -0.00118389, -0.00148553]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.89854168, 0.37883776, 0.62116224], 'xyz': [8.690376910424028, 2.8111475867841667, 5.962717165780697], 'label': 'Mg', 'properties': {'magmom': -0.0, 'charge': 6.33, 'forces': [0.0, 0.00985213, -0.00785161]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.39854168, 0.62116224, 0.37883776], 'xyz': [3.8545539854240283, 5.1850537632158336, 4.070843184219302], 'label': 'Mg', 'properties': {'magmom': -0.0, 'charge': 6.33, 'forces': [0.0, -0.00985213, 0.00785161]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.39855047, 0.86788692, 0.86432225], 'xyz': [3.85463899919105, 6.9430071084132905, 8.676197589691371], 'label': 'Pb', 'properties': {'magmom': 0.0, 'charge': 12.132, 'forces': [-0.0, 0.00021912, 0.00280834]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.89855047, 0.86432225, 0.86788692], 'xyz': [8.69046192419105, 6.908086195223088, 8.704027656327037], 'label': 'Pb', 'properties': {'magmom': 0.0, 'charge': 12.132, 'forces': [0.0, 0.00268863, 0.00084027]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.39855365, 0.3717828, 0.6282172], 'xyz': [3.8546697550248528, 2.742034416218492, 6.0177966000374274], 'label': 'Pb', 'properties': {'magmom': -0.0, 'charge': 12.137, 'forces': [0.0, 0.00181023, -0.00144265]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.89855365, 0.6282172, 0.3717828], 'xyz': [8.690492680024853, 5.254166933781509, 4.015763749962572], 'label': 'Pb', 'properties': {'magmom': -0.0, 'charge': 12.137, 'forces': [0.0, -0.00181023, 0.00144265]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.89855047, 0.13211308, 0.13567775], 'xyz': [8.69046192419105, 1.0531942415867095, 1.3573627603086271], 'label': 'Pb', 'properties': {'magmom': 0.0, 'charge': 12.132, 'forces': [0.0, -0.00021912, -0.00280834]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.39855047, 0.13567775, 0.13211308], 'xyz': [3.85463899919105, 1.088115154776911, 1.3295326936729635], 'label': 'Pb', 'properties': {'magmom': 0.0, 'charge': 12.132, 'forces': [-0.0, -0.00268863, -0.00084027]}}]}
|
0.014233
| -0.058656
|
agm002060525
|
CuTe
|
['Te', 'Cu']
| 12
| 0.1343
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.18912154, -0.02333675, -0.00753679], [-1.06894742, 4.05046403, 0.00587338], [-0.90103669, -1.18559683, 5.60011984]], 'pbc': [True, True, True], 'a': 4.189193321392084, 'b': 4.189145729339232, 'c': 5.794725979922935, 'alpha': 99.02085262185892, 'beta': 98.97994864411204, 'gamma': 105.10300683845067, 'volume': 94.87473264682403}, 'sites': [{'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.24768796, 0.24737257, 0.7270978], 'xyz': [0.11802490293610723, 0.13414861801315303, 4.07142095636549], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.341, 'forces': [-0.00378666, -0.00251884, 0.00104793]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.75231204, 0.75262743, 0.2729022], 'xyz': [2.1011125270638935, 2.707381831986847, 1.5270354736345095], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.341, 'forces': [0.00378666, 0.00251884, -0.00104793]}}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.19749958, 0.80235022, 0.99993023], 'xyz': [-0.9312942775566179, 2.0597675963398503, 5.602953114514358], 'label': 'Cu', 'properties': {'magmom': -0.0, 'charge': 15.346, 'forces': [-0.00955302, 0.00693065, -0.00024372]}}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.80250042, 0.19764978, 6.977e-05], 'xyz': [3.150431707556618, 0.7817628536601492, -0.0044966845143586], 'label': 'Cu', 'properties': {'magmom': -0.0, 'charge': 15.346, 'forces': [0.00955302, -0.00693065, 0.00024372]}}]}
|
0.007326
| -3.187799
|
agm004889895
|
NdTmV2O8
|
['Nd', 'Tm', 'V', 'O']
| 119
| 3.01
| 3.01
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.06277283, -0.0005636, -0.0], [-2.68948464, 5.43358878, 0.0], [-1.68664409, -2.71651259, 5.15101987]], 'pbc': [True, True, True], 'a': 6.062772856196344, 'b': 6.062772852329025, 'c': 6.062772850692598, 'alpha': 106.15012975974827, 'beta': 106.15012971619798, 'gamma': 116.3395352240754, 'volume': 169.6802535891148}, 'sites': [{'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.25, 0.75, 0.5], 'xyz': [-1.3447423174999997, 2.71679439, 2.575509935], 'label': 'Nd', 'properties': {'magmom': -0.0, 'charge': 8.699, 'forces': [0.0, -0.0, -0.0]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Tm', 'properties': {'magmom': -0.0, 'charge': 8.191, 'forces': [0.0, -0.0, -0.0]}}, {'species': [{'element': 'V', 'occu': 1}], 'abc': [0.75, 0.25, 0.5], 'xyz': [3.0313864175000003, -0.0002817999999999987, 2.575509935], 'label': 'V', 'properties': {'magmom': -0.0, 'charge': 11.901, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'V', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [1.6866440950000001, 2.71651259, 0.0], 'label': 'V', 'properties': {'magmom': -0.0, 'charge': 11.929, 'forces': [0.0, -0.0, -0.0]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.3927748, 0.08032723, 0.31244756], 'xyz': [1.6382777039810161, -0.412523962675581, 1.6094235898930171], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 5.026, 'forces': [-0.00110094, -0.00188197, 5.738e-05]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.32033116, 0.49919, 0.17885885], 'xyz': [0.2978599937120864, 2.226340326588503, 0.9213054902753496], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 5.039, 'forces': [-0.00184057, -0.00306582, -5.349e-05]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.32033116, 0.14147231, 0.82114115], 'xyz': [0.1766345810167611, -1.4621184544871726, 4.22971437972465], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 5.039, 'forces': [-0.00193145, -0.0030094, 5.349e-05]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.76787967, 0.08032723, 0.68755244], 'xyz': [3.2797848892355397, -1.431712500870752, 3.5415962801069827], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 5.026, 'forces': [-0.00119844, -0.00182143, -5.738e-05]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.85852769, 0.67966884, 0.17885885], 'xyz': [3.075428224971348, 3.2066847990756098, 0.9213054902753496], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 5.039, 'forces': [0.00184057, 0.00306582, -5.349e-05]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.91967277, 0.23212033, 0.31244756], 'xyz': [4.4244951897711875, 0.4119603626699452, 1.6094235898930171], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 5.026, 'forces': [0.00110094, 0.00188197, 5.738e-05]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.91967277, 0.6072252, 0.68755244], 'xyz': [2.782987974534832, 1.4311488465348643, 3.5415962801069827], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 5.026, 'forces': [0.00119844, 0.00182143, -5.738e-05]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.50081, 0.67966884, 0.82114115], 'xyz': [-0.17663451217762116, 1.462118454481537, 4.22971437972465], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 5.039, 'forces': [0.00193145, 0.0030094, 5.349e-05]}}]}
|
0.055744
| -0.176825
|
agm002218971
|
LiMgNiPb
|
['Pb', 'Ni', 'Mg', 'Li']
| 216
| 0
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.56859421, 0.0, 0.0], [2.28429711, 3.95651865, -0.0], [2.28429711, 1.31883955, 3.73024155]], 'pbc': [True, True, True], 'a': 4.56859421, 'b': 4.568594216446912, 'c': 4.568594211214753, 'alpha': 59.99999994496443, 'beta': 59.99999993638884, 'gamma': 59.99999997427323, 'volume': 67.42683236377415}, 'sites': [{'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Pb', 'properties': {'magmom': 0.0, 'charge': 12.125, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.25, 0.25, 0.25], 'xyz': [2.2842971074999996, 1.31883955, 0.9325603875], 'label': 'Ni', 'properties': {'magmom': -0.0, 'charge': 14.506, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [4.568594214999999, 2.6376791, 1.865120775], 'label': 'Mg', 'properties': {'magmom': 0.0, 'charge': 6.299, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.75, 0.75, 0.75], 'xyz': [6.852891322499999, 3.9565186500000005, 2.7976811625], 'label': 'Li', 'properties': {'magmom': 0.0, 'charge': 2.311, 'forces': [0.0, 0.0, 0.0]}}]}
|
0.053902
| -1.306489
|
agm001108974
|
Eu3ZnO
|
['Eu', 'Zn', 'O']
| 221
| 0
| 0
| 5
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.01605452, 0.0, 0.0], [0.0, 5.01605452, 0.0], [0.0, 0.0, 5.01605452]], 'pbc': [True, True, True], 'a': 5.01605452, 'b': 5.01605452, 'c': 5.01605452, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 126.20795935220066}, 'sites': [{'species': [{'element': 'Eu', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [0.0, 2.50802726, 0.0], 'label': 'Eu', 'properties': {'magmom': 6.965, 'charge': 15.235, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Eu', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 2.50802726], 'label': 'Eu', 'properties': {'magmom': 6.965, 'charge': 15.235, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Eu', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.50802726, 0.0, 0.0], 'label': 'Eu', 'properties': {'magmom': 6.965, 'charge': 15.235, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [2.50802726, 2.50802726, 2.50802726], 'label': 'Zn', 'properties': {'magmom': 0.048, 'charge': 10.649, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'O', 'properties': {'magmom': -0.096, 'charge': 4.983, 'forces': [0.0, 0.0, 0.0]}}]}
|
0.038105
| -0.130439
|
agm001134355
|
LaTm2Ag
|
['Tm', 'Ag', 'La']
| 123
| 0.0217
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.61300336, 0.0, 0.0], [0.0, 3.61300336, 0.0], [0.0, 0.0, 8.71809484]], 'pbc': [True, True, True], 'a': 3.61300336, 'b': 3.61300336, 'c': 8.71809484, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 113.8042078313135}, 'sites': [{'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.0, 0.0, 0.79829008], 'xyz': [0.0, 0.0, 6.959568627271187], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.091, 'forces': [0.0, 0.0, -0.00136211]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.0, 0.0, 0.20170992], 'xyz': [0.0, 0.0, 1.7585262127288126], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.091, 'forces': [0.0, -0.0, 0.00136211]}}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [1.80650168, 1.80650168, 0.0], 'label': 'Ag', 'properties': {'magmom': 0.0, 'charge': 9.558, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.80650168, 1.80650168, 4.35904742], 'label': 'La', 'properties': {'magmom': 0.0, 'charge': 8.627, 'forces': [0.0, 0.0, 0.0]}}]}
|
0.090855
| -1.425327
|
agm004933328
|
Cs2CaNdI6
|
['Cs', 'Ca', 'Nd', 'I']
| 225
| 0.0031
| 0
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[8.83705851, 0.0, 0.0], [0.0, 8.84780128, 0.0], [0.0, 0.0, 12.50872256]], 'pbc': [True, True, True], 'a': 8.83705851, 'b': 8.84780128, 'c': 12.50872256, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 978.0387241631565}, 'sites': [{'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.5, 0.75047927, 0.2483945], 'xyz': [4.418529255, 6.640091445719467, 3.10709788592992], 'label': 'Cs', 'properties': {'magmom': 0.001, 'charge': 6.554, 'forces': [0.0, -0.00159009, 0.00563233]}}, {'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.0, 0.24952073, 0.7483945], 'xyz': [0.0, 2.2077098342805344, 9.36145916592992], 'label': 'Cs', 'properties': {'magmom': 0.001, 'charge': 6.554, 'forces': [0.0, 0.00159009, 0.00563233]}}, {'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.5, 0.75047927, 0.7516055], 'xyz': [4.418529255, 6.640091445719467, 9.401624674070082], 'label': 'Cs', 'properties': {'magmom': 0.001, 'charge': 6.554, 'forces': [0.0, -0.00159009, -0.00563233]}}, {'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.0, 0.24952073, 0.2516055], 'xyz': [0.0, 2.2077098342805344, 3.14726339407008], 'label': 'Cs', 'properties': {'magmom': 0.001, 'charge': 6.554, 'forces': [0.0, 0.00159009, -0.00563233]}}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.0, 0.74940312, 0.5], 'xyz': [0.0, 6.630569884371994, 6.25436128], 'label': 'Ca', 'properties': {'magmom': 0.047, 'charge': 8.118, 'forces': [0.0, 0.00042078, -0.0]}}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.5, 0.25059688, 0.0], 'xyz': [4.418529255, 2.2172313956280068, 0.0], 'label': 'Ca', 'properties': {'magmom': 0.047, 'charge': 8.118, 'forces': [0.0, -0.00042078, -0.0]}}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.5, 0.24943329, 0.5], 'xyz': [4.418529255, 2.2069361825366114, 6.25436128], 'label': 'Nd', 'properties': {'magmom': 0.413, 'charge': 8.773, 'forces': [0.0, 0.00122682, -0.0]}}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.0, 0.75056671, 0.0], 'xyz': [0.0, 6.640865097463389, 0.0], 'label': 'Nd', 'properties': {'magmom': 0.413, 'charge': 8.773, 'forces': [0.0, -0.00122682, -0.0]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.5, 0.24972644, 0.24817291], 'xyz': [4.418529255, 2.209529915481843, 3.10432607809785], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [-0.0, 0.0007883, 7.559e-05]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.5, 0.24972644, 0.75182709], 'xyz': [4.418529255, 2.209529915481843, 9.404396481902152], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [-0.0, 0.0007883, -7.559e-05]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.0, 0.75027356, 0.25182709], 'xyz': [0.0, 6.6382713645181575, 3.1500352019021505], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [0.0, -0.0007883, -7.559e-05]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.0, 0.75027356, 0.74817291], 'xyz': [0.0, 6.6382713645181575, 9.35868735809785], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [0.0, -0.0007883, 7.559e-05]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.24818088, 0.99760161, 0.5], 'xyz': [2.193188957623289, 8.826580801888062, 6.25436128], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [0.00106311, 0.0008188, -0.0]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.75181912, 0.99760161, 0.5], 'xyz': [6.643869552376711, 8.826580801888062, 6.25436128], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [-0.00106311, 0.0008188, -0.0]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.24790335, 0.50100626, 0.5], 'xyz': [2.1907364087750087, 4.432803828516013, 6.25436128], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [0.00058489, 0.0008635, -0.0]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.75209665, 0.50100626, 0.5], 'xyz': [6.6463221012249925, 4.432803828516013, 6.25436128], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [-0.00058489, 0.0008635, -0.0]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.74790335, 0.49899374, 0.0], 'xyz': [6.609265663775008, 4.414997451483988, 0.0], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [0.00058489, -0.0008635, -0.0]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.25209665, 0.49899374, 0.0], 'xyz': [2.2277928462249914, 4.414997451483988, 0.0], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [-0.00058489, -0.0008635, -0.0]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.25181912, 0.00239839, 0.0], 'xyz': [2.2253402973767114, 0.0212204781119392, 0.0], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [-0.00106311, -0.0008188, -0.0]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.74818088, 0.00239839, 0.0], 'xyz': [6.611718212623289, 0.0212204781119392, 0.0], 'label': 'I', 'properties': {'magmom': -0.002, 'charge': 4.342, 'forces': [0.00106311, -0.0008188, -0.0]}}]}
|
0.027251
| -0.655588
|
agm002152149
|
SrGe2Rh
|
['Sr', 'Ge', 'Rh']
| 63
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.34839153, 0.0, 0.0], [0.0, 4.52961774, 0.00262321], [0.0, -2.25969279, 8.78031529]], 'pbc': [True, True, True], 'a': 4.34839153, 'b': 4.529618499581771, 'c': 9.066429732644806, 'alpha': 104.39920488319461, 'beta': 90.0, 'gamma': 90.0, 'volume': 172.96770728473618}, 'sites': [{'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.75, 0.10615625, 0.21168818], 'xyz': [3.2612936474999996, 0.0024969791376527883, 1.858967433702835], 'label': 'Sr', 'properties': {'magmom': 0.0, 'charge': 8.026, 'forces': [-0.0, -0.00047352, -0.01910691]}}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.25, 0.89384375, 0.78831182], 'xyz': [1.0870978825, 2.2674279708623475, 6.923971066297166], 'label': 'Sr', 'properties': {'magmom': -0.0, 'charge': 8.026, 'forces': [-0.0, 0.00047352, 0.01910691]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.75, 0.45722922, 0.91711949], 'xyz': [3.2612936474999996, -0.0013347129631142707, 8.053797689066199], 'label': 'Ge', 'properties': {'magmom': 0.0, 'charge': 12.314, 'forces': [-0.0, 0.00959868, 0.00120482]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.25, 0.54277078, 0.08288051], 'xyz': [1.0870978825, 2.2712596629631143, 0.7291408109338018], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.314, 'forces': [0.0, -0.00959868, -0.00120482]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.75, 0.75163006, 0.50247195], 'xyz': [3.2612936474999996, 2.269164611101024, 4.413833828870809], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.32, 'forces': [0.0, -0.00847084, 0.01827833]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.25, 0.24836994, 0.49752805], 'xyz': [1.0870978825, 0.0007603388989763094, 4.369104671129192], 'label': 'Ge', 'properties': {'magmom': 0.0, 'charge': 12.321, 'forces': [-0.0, 0.00847084, -0.01827833]}}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.75, 0.31827605, 0.63626435], 'xyz': [3.2612936474999996, 0.003906878068090425, 5.587436505704033], 'label': 'Rh', 'properties': {'magmom': -0.0, 'charge': 13.474, 'forces': [-0.0, 0.0021024, -0.00973848]}}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.25, 0.68172395, 0.36373565], 'xyz': [1.0870978825, 2.266018071931909, 3.1955019942959684], 'label': 'Rh', 'properties': {'magmom': 0.0, 'charge': 13.475, 'forces': [0.0, -0.0021024, 0.00973848]}}]}
|
0.03812
| -1.856806
|
agm004678527
|
Ba3U2AgS9
|
['Ba', 'U', 'Ag', 'S']
| 164
| 0.002
| 0
| 15
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.26016168, 0.0, 0.0], [-3.63008084, 6.28748445, 0.0], [0.0, 0.0, 8.9998573]], 'pbc': [True, True, True], 'a': 7.26016168, 'b': 7.260161679599629, 'c': 8.9998573, 'alpha': 90.0, 'beta': 90.0, 'gamma': 120.00000000182423, 'volume': 410.8268690158446}, 'sites': [{'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.33333333, 0.66666667, 0.64287968], 'xyz': [-3.6300808581302135e-08, 4.191656320958281, 5.785825381069664], 'label': 'Ba', 'properties': {'magmom': 0.001, 'charge': 7.762, 'forces': [-0.0, 0.0, -0.00368655]}}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Ba', 'properties': {'magmom': 0.001, 'charge': 7.758, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.66666667, 0.33333333, 0.35712032], 'xyz': [3.630080876300809, 2.0958281290417182, 3.214031918930336], 'label': 'Ba', 'properties': {'magmom': 0.001, 'charge': 7.762, 'forces': [-0.0, 0.0, 0.00368655]}}, {'species': [{'element': 'U', 'occu': 1}], 'abc': [0.33333333, 0.66666667, 0.17384881], 'xyz': [-3.6300808581302135e-08, 4.191656320958281, 1.564614481774813], 'label': 'U', 'properties': {'magmom': 0.625, 'charge': 12.094, 'forces': [-0.0, -0.0, -0.00101031]}}, {'species': [{'element': 'U', 'occu': 1}], 'abc': [0.66666667, 0.33333333, 0.82615119], 'xyz': [3.630080876300809, 2.0958281290417182, 7.435242818225188], 'label': 'U', 'properties': {'magmom': 0.625, 'charge': 12.094, 'forces': [-0.0, 0.0, 0.00101031]}}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 4.49992865], 'label': 'Ag', 'properties': {'magmom': -0.023, 'charge': 9.48, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.83142528, 0.16857472, 0.67111955], 'xyz': [5.424342096458906, 1.059910930663104, 6.039980181240216], 'label': 'S', 'properties': {'magmom': -0.023, 'charge': 3.74, 'forces': [-0.0012921, 0.00074599, 0.00350126]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.83142528, 0.66285055, 0.67111955], 'xyz': [3.6300808763008083, 4.1676625257989475, 6.039980181240216], 'label': 'S', 'properties': {'magmom': -0.023, 'charge': 3.74, 'forces': [-0.0, -0.00149199, 0.00350126]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.33714945, 0.16857472, 0.67111955], 'xyz': [1.8358196561427116, 1.059910930663104, 6.039980181240216], 'label': 'S', 'properties': {'magmom': -0.023, 'charge': 3.74, 'forces': [0.0012921, 0.00074599, 0.00350126]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.66285055, 0.83142528, 0.32888045], 'xyz': [1.7942611838572895, 5.227573519336897, 2.959877118759785], 'label': 'S', 'properties': {'magmom': -0.023, 'charge': 3.74, 'forces': [-0.0012921, -0.00074599, -0.00350126]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.16857472, 0.33714945, 0.32888045], 'xyz': [-3.630080835925753e-08, 2.1198219242010525, 2.959877118759785], 'label': 'S', 'properties': {'magmom': -0.023, 'charge': 3.74, 'forces': [0.0, 0.00149199, -0.00350126]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.16857472, 0.83142528, 0.32888045], 'xyz': [-1.7942612564589056, 5.227573519336897, 2.959877118759785], 'label': 'S', 'properties': {'magmom': -0.023, 'charge': 3.74, 'forces': [0.0012921, -0.00074599, -0.00350126]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [3.63008084, 0.0, 0.0], 'label': 'S', 'properties': {'magmom': -0.022, 'charge': 3.765, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [-1.81504042, 3.143742225, 0.0], 'label': 'S', 'properties': {'magmom': -0.022, 'charge': 3.765, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [1.81504042, 3.143742225, 0.0], 'label': 'S', 'properties': {'magmom': -0.022, 'charge': 3.765, 'forces': [-0.0, 0.0, 0.0]}}]}
|
0.034426
| 0.006886
|
agm005787265
|
Tm4MgSc
|
['Tm', 'Mg', 'Sc']
| 123
| 0
| 0
| 6
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.45167255, -0.00066036, 0.00015439], [0.00065991, 3.45167254, 0.00015439], [-0.00084963, -0.00084963, 14.12507878]], 'pbc': [True, True, True], 'a': 3.4516726166215568, 'b': 3.451672606535494, 'c': 14.125078831105636, 'alpha': 90.00088424119703, 'beta': 90.00088292296363, 'gamma': 90.00000735507831, 'volume': 168.28680807971196}, 'sites': [{'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.49998671, 0.49998671, 0.83568698], 'xyz': [1.7254103237727891, 1.7247502013193106, 11.8042988138166], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.238, 'forces': [2e-08, 2e-08, -0.000361]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.50001329, 0.50001329, 0.16431302], 'xyz': [1.726072506227211, 1.7254123486806898, 2.321088746183402], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.238, 'forces': [-2e-08, -2e-08, 0.000361]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.99998743, 0.99998743, 0.66231702], 'xyz': [3.4517263397712754, 3.450406076367195, 9.355588860953471], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.135, 'forces': [2e-07, 2e-07, -0.00327842]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [1.257e-05, 1.257e-05, 0.33768298], 'xyz': [-0.0002435097712752, -0.0002435263671948, 4.76979869904653], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.135, 'forces': [-2e-07, -2e-07, 0.00327842]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.7257414150000001, 1.7250812750000002, 7.06269378], 'label': 'Mg', 'properties': {'magmom': 0.0, 'charge': 6.32, 'forces': [-0.0, -0.0, 0.0]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Sc', 'properties': {'magmom': -0.0, 'charge': 9.353, 'forces': [-0.0, -0.0, 0.0]}}]}
|
0.039697
| -0.568341
|
agm002186570
|
SmSi2
|
['Si', 'Sm']
| 191
| 0
| 0
| 3
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.13234889, 0.0, 0.0], [0.0, 4.09389005, 0.0], [0.0, 2.04694502, 3.54541278]], 'pbc': [True, True, True], 'a': 4.13234889, 'b': 4.09389005, 'c': 4.093890044382009, 'alpha': 60.00000003540782, 'beta': 90.0, 'gamma': 90.0, 'volume': 59.97910236076745}, 'sites': [{'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.5, 0.33333333, 0.33333333], 'xyz': [2.066174445, 2.046945002863883, 1.1818042481819573], 'label': 'Si', 'properties': {'magmom': -0.0, 'charge': 1.661, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.5, 0.66666667, 0.66666667], 'xyz': [2.066174445, 4.093890067136117, 2.3636085318180426], 'label': 'Si', 'properties': {'magmom': -0.0, 'charge': 1.661, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.055, 'forces': [0.0, 0.0, 0.0]}}]}
|
0.047984
| 0.046758
|
agm005637488
|
Pr2Sm6Er
|
['Pr', 'Sm', 'Er']
| 191
| 0
| 0
| 9
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.5117939, 0.49147151, 0.2481366], [-0.90855311, 8.77523281, -4.5221974], [2.88820444, -0.06791008, 10.15439998]], 'pbc': [True, True, True], 'a': 3.5546887927747557, 'b': 9.913649628061199, 'c': 10.55737541342664, 'alpha': 118.00268197084951, 'beta': 70.33484840843214, 'gamma': 89.9999951827834, 'volume': 303.689193369032}, 'sites': [{'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.33358832, 0.33313905, 0.6662781], 'xyz': [2.7931662740420666, 3.042074878127746, 5.34190925109048], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.839, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.66641168, 0.66686095, 0.3337219], 'xyz': [2.6982789559579334, 6.156719361872254, 0.5384299289095202], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.839, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.82956048, 0.00064986, 0.67001133], 'xyz': [4.847784699177313, 0.36790749151462504, 7.006468557750979], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.097, 'forces': [-0.00010681, -9.581e-05, 0.0016967]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.17043852, 0.33063753, 0.32998767], 'xyz': [1.2512150523360646, 2.962777489191211, 1.897910646001657], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.097, 'forces': [0.00026242, -0.00140717, -0.00092216]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.17043952, 0.99935014, 0.32998867], 'xyz': [0.6436605308226874, 8.830886748485375, -1.1261293777509773], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.097, 'forces': [0.00010681, 9.581e-05, -0.0016967]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.3303616, 1.0], 'xyz': [4.343950330895424, 3.076825626484096, 8.78450791142016], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.097, 'forces': [0.00015561, -0.00150298, 0.00077454]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.82956148, 0.66936247, 0.67001233], 'xyz': [4.2402301776639355, 6.23601675080879, 3.9824285339983443], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.097, 'forces': [-0.00026242, 0.00140717, 0.00092216]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.6696384, 0.0], 'xyz': [1.147494899104576, 6.121968613515904, -2.90416873142016], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.097, 'forces': [-0.00015561, 0.00150298, -0.00077454]}}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Er', 'properties': {'magmom': 0.0, 'charge': 7.944, 'forces': [0.0, -0.0, 0.0]}}]}
|
0.005403
| -0.688998
|
agm004512281
|
Nd2MnGe3Ir4
|
['Nd', 'Mn', 'Ge', 'Ir']
| 115
| 0
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.19181819, 0.0, 0.0], [0.0, 4.19181819, 0.0], [0.0, 0.0, 10.55067912]], 'pbc': [True, True, True], 'a': 4.19181819, 'b': 4.19181819, 'c': 10.55067912, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 185.38956728429983}, 'sites': [{'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.5, 0.0, 0.24902936], 'xyz': [2.095909095, 0.0, 2.627428868818963], 'label': 'Nd', 'properties': {'magmom': -0.006, 'charge': 8.774, 'forces': [0.0, -0.0, -1.204e-05]}}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.0, 0.5, 0.75097064], 'xyz': [0.0, 2.095909095, 7.923250251181037], 'label': 'Nd', 'properties': {'magmom': -0.006, 'charge': 8.774, 'forces': [-0.0, -0.0, 1.204e-05]}}, {'species': [{'element': 'Mn', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [2.095909095, 2.095909095, 5.27533956], 'label': 'Mn', 'properties': {'magmom': 3.318, 'charge': 11.597, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 5.27533956], 'label': 'Ge', 'properties': {'magmom': -0.054, 'charge': 12.363, 'forces': [-0.0, -0.0, 0.0]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.5, 0.0, 0.87046011], 'xyz': [2.095909095, 0.0, 9.183945307369903], 'label': 'Ge', 'properties': {'magmom': -0.006, 'charge': 12.49, 'forces': [0.0, -0.0, -0.00669175]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.0, 0.5, 0.12953989], 'xyz': [0.0, 2.095909095, 1.3667338126300967], 'label': 'Ge', 'properties': {'magmom': -0.006, 'charge': 12.49, 'forces': [-0.0, -0.0, 0.00669175]}}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.095909095, 2.095909095, 0.0], 'label': 'Ir', 'properties': {'magmom': 0.005, 'charge': 8.349, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Ir', 'properties': {'magmom': -0.024, 'charge': 8.348, 'forces': [-0.0, -0.0, 0.0]}}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.5, 0.0, 0.6361372], 'xyz': [2.095909095, 0.0, 6.711679473495264], 'label': 'Ir', 'properties': {'magmom': 0.01, 'charge': 8.457, 'forces': [-0.0, -0.0, 0.00599812]}}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.0, 0.5, 0.3638628], 'xyz': [0.0, 2.095909095, 3.838999646504736], 'label': 'Ir', 'properties': {'magmom': 0.01, 'charge': 8.457, 'forces': [-0.0, -0.0, -0.00599812]}}]}
|
0
| -0.746989
|
agm005701221
|
ThGe2Pd
|
['Th', 'Ge', 'Pd']
| 71
| 0.0355
| 0
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.33165628, -0.0, -1.00640484], [-0.96789873, 7.6560304, -4.16592228], [-0.01213389, 0.29364206, 9.77289526]], 'pbc': [True, True, True], 'a': 4.447032362153312, 'b': 8.769637271875055, 'c': 9.777313263551395, 'alpha': 116.64545976287769, 'beta': 103.14498136825033, 'gamma': 90.00000039161, 'volume': 329.5927962971325}, 'sites': [{'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.70258115, 0.70258115, 0.4051623], 'xyz': [2.358396453019835, 5.497955335273297, 0.3256291850549098], 'label': 'Th', 'properties': {'magmom': 0.0, 'charge': 9.367, 'forces': [-0.00052643, -0.00129945, -0.00226578]}}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.5, 0.2489783, 1.0], 'xyz': [1.9127084696324408, 2.19982749374032, 8.232468592793476], 'label': 'Th', 'properties': {'magmom': -0.0, 'charge': 9.147, 'forces': [-0.00029883, 0.0023637, -0.00128617]}}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.5, 0.7510217, 0.0], 'xyz': [1.4389151903675588, 5.74984496625968, -3.6319004527934764], 'label': 'Th', 'properties': {'magmom': -0.0, 'charge': 9.147, 'forces': [0.00029883, -0.0023637, 0.00128617]}}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.29741885, 0.29741885, 0.5948377], 'xyz': [0.9932272069801644, 2.451717124726702, 4.274938954945091], 'label': 'Th', 'properties': {'magmom': 0.0, 'charge': 9.367, 'forces': [0.00052643, 0.00129945, 0.00226578]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.92725713, 0.42725613, 0.85451327], 'xyz': [3.592649934705841, 3.522006956766488, 5.637956791200014], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.395, 'forces': [4.458e-05, 0.00011005, 0.00019188]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.69372932, 0.34245551, 0.38745965], 'xyz': [2.6688333196150884, 2.735624245000383, 1.6617869926105873], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.363, 'forces': [0.00014573, 0.00076206, 0.00062724]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.69372932, 0.04500413, 0.38745965], 'xyz': [2.956736132553836, 0.458327437198431, 2.900946323769334], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.363, 'forces': [0.00022326, 0.00014878, 0.00096095]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.30627068, 0.65754449, 0.61254035], 'xyz': [0.682790340384911, 5.214048214999617, 2.9387811473894114], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.363, 'forces': [-0.00014573, -0.00076206, -0.00062724]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.07293336, 0.07293436, 0.14586772], 'xyz': [0.24355922957910722, 0.6012205751528472, 1.048310587572004], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.311, 'forces': [3.482e-05, 8.594e-05, 0.00014986]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.07274287, 0.57274387, 0.14548673], 'xyz': [-0.2410262747058413, 4.427665503233512, -1.0373886512000152], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.395, 'forces': [-4.458e-05, -0.00011005, -0.00019188]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.92706664, 0.92706564, 0.85413228], 'xyz': [3.1080644304208924, 7.348451884847153, 3.552257552427996], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.311, 'forces': [-3.482e-05, -8.594e-05, -0.00014986]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.30627068, 0.95499587, 0.61254035], 'xyz': [0.3948875274461638, 7.4913450228015686, 1.6996218162306658], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.363, 'forces': [-0.00022326, -0.00014878, -0.00096095]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.85108706, 0.60199089, 0.70217311], 'xyz': [3.095430299095469, 4.815048112860062, 3.49787886096506], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.687, 'forces': [-0.00010383, -0.00070681, -0.00044691]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.14891294, 0.39800911, 0.29782689], 'xyz': [0.2561933609045307, 3.1346243471399373, 1.1026892790349412], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.687, 'forces': [0.00010383, 0.00070681, 0.00044691]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.14891294, 0.89981778, 0.29782689], 'xyz': [-0.22950661349145846, 6.976486779643505, -0.9878066396152265], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.687, 'forces': [0.00019065, 2.01e-05, 0.00082057]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.85108706, 0.10018222, 0.70217311], 'xyz': [3.5811302734914583, 0.9731856803564947, 5.588374779615227], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.687, 'forces': [-0.00019065, -2.01e-05, -0.00082057]}}]}
|
0.092092
| -2.773797
|
agm004886388
|
SmZr(GeO4)2
|
['Sm', 'Zr', 'Ge', 'O']
| 119
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.92049232, 0.11688078, -0.0], [-2.5211189, 5.35815733, 0.0], [-1.69968671, -2.73751905, 4.96819333]], 'pbc': [True, True, True], 'a': 5.921645922200381, 'b': 5.9216459266803465, 'c': 5.921645921998378, 'alpha': 107.22339924759832, 'beta': 107.22339926048424, 'gamma': 114.06694043860615, 'volume': 159.06962509886662}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.25, 0.75, 0.5], 'xyz': [-1.26055945, 2.6790786675, 2.484096665], 'label': 'Sm', 'properties': {'magmom': -0.003, 'charge': 8.967, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Zr', 'properties': {'magmom': -0.017, 'charge': 9.615, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.75, 0.25, 0.5], 'xyz': [2.96024616, 0.058440392500000105, 2.484096665], 'label': 'Ge', 'properties': {'magmom': -0.007, 'charge': 12.622, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [1.6996867100000002, 2.737519055, 0.0], 'label': 'Ge', 'properties': {'magmom': -0.01, 'charge': 12.706, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.37861887, 0.07218191, 0.30643696], 'xyz': [1.5387841061381777, -0.407861716615869, 1.5224380607374768], 'label': 'O', 'properties': {'magmom': 0.074, 'charge': 5.037, 'forces': [0.00240386, 0.00061622, 0.00171719]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.30509681, 0.48083871, 0.1757419], 'xyz': [0.29536558900873133, 2.130972612529361, 0.8731197353815271], 'label': 'O', 'properties': {'magmom': 0.113, 'charge': 5.044, 'forces': [0.00228595, -0.00050517, -0.00220853]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.30509681, 0.12935491, 0.8242581], 'xyz': [0.07922367387284934, -1.5276583385505027, 4.095073594618473], 'label': 'O', 'properties': {'magmom': 0.113, 'charge': 5.044, 'forces': [-0.00146664, 0.00182475, 0.00220853]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.76574495, 0.07218191, 0.69356304], 'xyz': [3.1727680363794866, -1.4223791371789507, 3.4457552692625235], 'label': 'O', 'properties': {'magmom': 0.074, 'charge': 5.037, 'forces': [-0.00051387, 0.0024278, -0.00171719]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.87064509, 0.69490319, 0.1757419], 'xyz': [3.1040078309912693, 3.344065499228058, 0.8731197353815271], 'label': 'O', 'properties': {'magmom': 0.113, 'charge': 5.044, 'forces': [-0.00228595, 0.00050517, -0.00220853]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.92781809, 0.23425505, 0.30643696], 'xyz': [4.381708213861823, 0.5247424996802388, 1.5224380607374768], 'label': 'O', 'properties': {'magmom': 0.074, 'charge': 5.037, 'forces': [-0.00240386, -0.00061622, 0.00171719]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.92781809, 0.62138113, 0.69356304], 'xyz': [2.7477242836205145, 1.5392599241145808, 3.4457552692625235], 'label': 'O', 'properties': {'magmom': 0.074, 'charge': 5.037, 'forces': [0.00051387, -0.0024278, -0.00171719]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.51916129, 0.69490319, 0.8242581], 'xyz': [-0.07922367387284912, 1.5276583467930842, 4.095073594618473], 'label': 'O', 'properties': {'magmom': 0.113, 'charge': 5.044, 'forces': [0.00146664, -0.00182475, 0.00220853]}}]}
|
0.023329
| 0.020832
|
agm005649833
|
Pr5Dy5Tm2
|
['Pr', 'Dy', 'Tm']
| 12
| 0.0038
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.96921456, -1e-08, 1.12108204], [2.65732256, 10.46387243, -0.20502058], [0.82224196, -1.31220314, 7.92900535]], 'pbc': [True, True, True], 'a': 5.094106230117954, 'b': 10.797963829232927, 'c': 8.078804661689693, 'alpha': 98.68417997238467, 'beta': 71.62251978825327, 'gamma': 76.35633605184005, 'volume': 397.3946735192444}, 'sites': [{'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.6656322, 0.2528857, 0.41585091], 'xyz': [4.321598162862408, 2.1004828276410716, 3.9916656219703506], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.899, 'forces': [0.00039831, 0.00187353, -0.00176554]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.99692464, 0.25236611, 0.75378462], 'xyz': [6.244343937159856, 1.6516082254783937, 7.042656347620639], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.903, 'forces': [-3.291e-05, 0.00084099, 0.00014589]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.00307536, 0.74763389, 0.24621538], 'xyz': [2.2044351428401447, 7.500061054521606, 1.8024104623793613], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.903, 'forces': [3.291e-05, -0.00084099, -0.00014589]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.3343678, 0.7471143, 0.58414909], 'xyz': [4.127180917137593, 7.0511864523589285, 4.85340118802965], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.899, 'forces': [-0.00039831, -0.00187353, 0.00176554]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Pr', 'properties': {'magmom': 0.0, 'charge': 8.901, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [1.73978226, 4.5758346450000005, 3.8619923849999998], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 7.883, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.66890714, 0.74607946, 0.91610626], 'xyz': [6.059777886777246, 6.604762774448561, 7.860749574174969], 'label': 'Dy', 'properties': {'magmom': 0.0, 'charge': 7.879, 'forces': [-0.00053929, -0.00028059, 0.00239043]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.33272569, 0.00024501, 0.33430261], 'xyz': [1.928914047113988, -0.436109184495378, 3.023649746422265], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 7.864, 'forces': [0.00024047, 0.00174103, -0.00106588]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.66727431, 0.99975499, 0.66569739], 'xyz': [6.519865032886012, 9.58777846449538, 5.8214170635777345], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 7.864, 'forces': [-0.00024047, -0.00174103, 0.00106588]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.33109286, 0.25392054, 0.08389374], 'xyz': [2.389001193222754, 2.54690650555144, 0.9843172358250301], 'label': 'Dy', 'properties': {'magmom': 0.0, 'charge': 7.879, 'forces': [0.00053929, 0.00028059, -0.00239043]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.33200981, 0.50080013, 0.83518126], 'xyz': [3.6673365415924364, 4.144381198086162, 6.891692580737878], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.075, 'forces': [-4.594e-05, -0.00089969, 0.00020362]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.66799019, 0.49919987, 0.16481874], 'xyz': [4.781442538407564, 5.007288081913839, 1.953374229262122], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.075, 'forces': [4.594e-05, 0.00089969, -0.00020362]}}]}
|
0
| -0.235536
|
agm003774341
|
CuMoPt6
|
['Cu', 'Mo', 'Pt']
| 123
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.95541475, 0.0, 0.0], [0.0, 3.95541475, 0.0], [0.0, 0.0, 7.78519417]], 'pbc': [True, True, True], 'a': 3.95541475, 'b': 3.95541475, 'c': 7.78519417, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 121.80174384860506}, 'sites': [{'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Cu', 'properties': {'magmom': -0.0, 'charge': 15.312, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Mo', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 3.892597085], 'label': 'Mo', 'properties': {'magmom': 0.001, 'charge': 10.439, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [1.977707375, 1.977707375, 0.0], 'label': 'Pt', 'properties': {'magmom': -0.0, 'charge': 8.675, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.977707375, 1.977707375, 3.892597085], 'label': 'Pt', 'properties': {'magmom': -0.0, 'charge': 8.812, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.5, 0.0, 0.25148456], 'xyz': [1.977707375, 0.0, 1.9578561303570152], 'label': 'Pt', 'properties': {'magmom': -0.0, 'charge': 8.733, 'forces': [-0.0, 0.0, -0.00277411]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.5, 0.0, 0.74851544], 'xyz': [1.977707375, 0.0, 5.827338039642985], 'label': 'Pt', 'properties': {'magmom': -0.0, 'charge': 8.733, 'forces': [0.0, 0.0, 0.00277411]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.0, 0.5, 0.25148456], 'xyz': [0.0, 1.977707375, 1.9578561303570152], 'label': 'Pt', 'properties': {'magmom': -0.0, 'charge': 8.733, 'forces': [0.0, -0.0, -0.00277411]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.0, 0.5, 0.74851544], 'xyz': [0.0, 1.977707375, 5.827338039642985], 'label': 'Pt', 'properties': {'magmom': -0.0, 'charge': 8.733, 'forces': [0.0, -0.0, 0.00277411]}}]}
|
0.026355
| -0.500631
|
agm005732859
|
Dy6Ni2Pt
|
['Dy', 'Ni', 'Pt']
| 71
| 0.0142
| 0
| 18
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.75550304, 0.14188761, -2.72964726], [-4.06374158, 6.70147039, -2.48902055], [0.00825967, -0.14188661, 8.2218447]], 'pbc': [True, True, True], 'a': 8.223073249177965, 'b': 8.223072680901582, 'c': 8.223073044985306, 'alpha': 108.49370446893884, 'beta': 109.34469771595977, 'gamma': 110.58207873484741, 'volume': 427.8922205838871}, 'sites': [{'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.55442255, 0.73064544, 0.82377711], 'xyz': [1.3374756442863098, 4.8581815307646306, 3.4409979564213122], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.026, 'forces': [-0.00075061, -0.00161421, 0.00131601]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.44557645, 0.26935456, 0.17622189], 'xyz': [2.3625377219509796, 1.8432898592343703, -0.4378265586187522], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.026, 'forces': [0.00075061, 0.00161421, -0.00131601]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.09313267, 0.26935556, 0.82377711], 'xyz': [-0.36549655658571445, 1.7014097401475898, 5.848316604256075], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.026, 'forces': [0.00099101, 0.00161421, -0.00114595]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.90686733, 0.73064544, 0.17622189], 'xyz': [4.0655136145844635, 5.00006849320941, -2.8451504251213247], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.026, 'forces': [-0.00099101, -0.00161421, 0.00114595]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.81411273, 0.74972611, 0.56383783], 'xyz': [3.271817700008361, 5.059778798016702, 0.5474627968078201], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.067, 'forces': [0.0014243, 0.00072241, 0.00195488]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.18588727, 0.25027489, 0.43616117], 'xyz': [0.4281993579903884, 1.6416994353402985, 2.455703382326929], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.067, 'forces': [-0.0014243, -0.00072241, -0.00195488]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.18588727, 0.74972511, 0.93561238], 'xyz': [-1.5973119659880584, 4.917884856901986, 5.318971804891996], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.067, 'forces': [-0.00231757, 0.00072241, -0.00069217]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.81411273, 0.25027389, 0.06438662], 'xyz': [5.297337151469968, 1.7835799735142344, -2.315800647716145], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.067, 'forces': [0.00231757, -0.00072241, 0.00069217]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.69135804, 0.3627407, 0.67138266], 'xyz': [3.893290314815458, 2.433730990607575, 2.729971328606547], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.154, 'forces': [-0.00125462, 0.00030252, 0.00177353]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.30864196, 0.6372593, 0.32861734], 'xyz': [-0.19326918481545807, 4.267740399392426, 0.273205561393453], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.154, 'forces': [0.00125462, -0.00030252, -0.00177353]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.30864196, 0.98002561, 0.67138266], 'xyz': [-1.5833517625549836, 6.516144867266622, 2.238216401541587], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.154, 'forces': [-0.00025969, 0.00214682, 0.00036709]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.69135804, 0.01997639, 0.32861734], 'xyz': [5.283364765071823, 0.18533992567415908, 0.7649555104173125], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 8.154, 'forces': [0.00025969, -0.00214682, -0.00036709]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.5, 0.38069046, 0.88069046], 'xyz': [2.337998081160421, 2.497171466616739, 4.928530182762609], 'label': 'Ni', 'properties': {'magmom': 0.0, 'charge': 14.574, 'forces': [0.00041006, -0.00066326, -0.00057967]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.5, 0.61930954, 0.11930954], 'xyz': [1.362023048839578, 4.204299923383261, -1.9253532927626091], 'label': 'Ni', 'properties': {'magmom': 0.0, 'charge': 14.574, 'forces': [-0.00041006, 0.00066326, 0.00057967]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.65744036, 0.0, 0.65744036], 'xyz': [5.1042109510169755, 6.574403600134726e-07, 3.6107922621446784], 'label': 'Ni', 'properties': {'magmom': 0.0, 'charge': 14.562, 'forces': [0.00153977, 0.0, 0.00108926]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.34255964, 1.0, 0.34255964], 'xyz': [-1.4041898210169759, 6.701470732559639, -0.6076153721446786], 'label': 'Ni', 'properties': {'magmom': 0.0, 'charge': 14.562, 'forces': [-0.00153977, -0.0, -0.00108926]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [2e-06, 0.499997, 0.500005], 'xyz': [-2.02771321147083, 3.2797713599310003, 2.86645519199063], 'label': 'Pt', 'properties': {'magmom': -0.0, 'charge': 8.649, 'forces': [0.0, 0.0, -0.0]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.999999, 0.0, 0.999999], 'xyz': [7.763754946237289, 9.999990000231218e-07, 5.49219194780256], 'label': 'Pt', 'properties': {'magmom': -0.0, 'charge': 8.756, 'forces': [0.0, -0.0, 0.0]}}]}
|
0.088891
| 0.032425
|
agm003176437
|
CoReNi2
|
['Re', 'Co', 'Ni']
| 139
| 0.0012
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.50224509, -0.00614534, -0.01837697], [1.74748204, 4.1492837, 0.01837697], [-3.11529236, -2.08600617, 2.4928133]], 'pbc': [True, True, True], 'a': 4.50228678880624, 'b': 4.5022867985319, 'c': 4.502286794309013, 'alpha': 133.89167187831885, 'beta': 133.91231572203242, 'gamma': 67.24111729501156, 'volume': 46.597631848433075}, 'sites': [{'species': [{'element': 'Re', 'occu': 1}], 'abc': [0.25, 0.75, 0.5], 'xyz': [0.8785266224999997, 2.067423355, 1.2555951349999999], 'label': 'Re', 'properties': {'magmom': 0.0, 'charge': 11.263, 'forces': [-0.0, -0.0, 0.0]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.75, 0.25, 0.5], 'xyz': [2.2559081474999996, -0.010291165000000158, 1.237218165], 'label': 'Co', 'properties': {'magmom': -0.002, 'charge': 8.428, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.99996952, 0.99996952, 0.0], 'xyz': [6.2495366383170765, 4.143012077142787, 0.0], 'label': 'Ni', 'properties': {'magmom': 0.0, 'charge': 14.576, 'forces': [0.00304008, 0.00201536, 0.0]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.50003048, 0.50003048, 1.0], 'xyz': [0.009761696682922594, -0.014310707142787038, 2.4928133], 'label': 'Ni', 'properties': {'magmom': 0.0, 'charge': 14.576, 'forces': [-0.00304008, -0.00201536, -0.0]}}]}
|
0.07039
| 0.068773
|
agm004741409
|
La2TbHo2Tm
|
['La', 'Tb', 'Ho', 'Tm']
| 51
| 0.0016
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.68893254, 0.0, 0.0], [0.0, 7.06238145, 0.0], [0.0, 0.0, 9.84047968]], 'pbc': [True, True, True], 'a': 5.68893254, 'b': 7.06238145, 'c': 9.84047968, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 395.3650028462621}, 'sites': [{'species': [{'element': 'La', 'occu': 1}], 'abc': [0.5, 0.00775459, 0.00025621], 'xyz': [2.84446627, 0.0547658725683555, 0.0025212292988128], 'label': 'La', 'properties': {'magmom': -0.0, 'charge': 8.596, 'forces': [0.0, -0.00337074, -0.00172368]}}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.0, 0.25784918, 0.18056162], 'xyz': [0.0, 1.8210292657297111, 1.7768129525978815], 'label': 'La', 'properties': {'magmom': -0.0, 'charge': 8.68, 'forces': [0.0, -0.00192973, 0.00227478]}}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.5, 0.50775459, 0.99974379], 'xyz': [2.84446627, 3.5859565975683556, 9.837958450701187], 'label': 'La', 'properties': {'magmom': -0.0, 'charge': 8.596, 'forces': [0.0, -0.00337074, 0.00172368]}}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.0, 0.75784918, 0.81943838], 'xyz': [0.0, 5.352219990729711, 8.063666727402119], 'label': 'La', 'properties': {'magmom': -0.0, 'charge': 8.68, 'forces': [0.0, -0.00192973, -0.00227478]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.25738798, 0.65725413], 'xyz': [2.84446627, 1.8177720954049712, 6.467695910861078], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.79, 'forces': [0.0, 0.00147947, -0.00324794]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.75738798, 0.34274587], 'xyz': [2.84446627, 5.348962820404971, 3.3727837691389215], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.79, 'forces': [0.0, 0.00147947, 0.00324794]}}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.25764344, 0.83368628], 'xyz': [0.0, 1.819576251370188, 8.20387289783479], 'label': 'Ho', 'properties': {'magmom': -0.0, 'charge': 7.964, 'forces': [0.0, 0.00086572, -0.00249679]}}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.5, 0.25756106, 0.334533], 'xyz': [2.84446627, 1.818994452386337, 3.2919651887894403], 'label': 'Ho', 'properties': {'magmom': 0.0, 'charge': 8.039, 'forces': [0.0, 0.00044385, 0.0005015]}}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.75764344, 0.16631372], 'xyz': [0.0, 5.3507669763701875, 1.6366067821652095], 'label': 'Ho', 'properties': {'magmom': -0.0, 'charge': 7.964, 'forces': [0.0, 0.00086572, 0.00249679]}}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.5, 0.75756106, 0.665467], 'xyz': [2.84446627, 5.350185177386337, 6.54851449121056], 'label': 'Ho', 'properties': {'magmom': 0.0, 'charge': 8.039, 'forces': [0.0, 0.00044385, -0.0005015]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.0, 0.00740475, 0.49983508], 'xyz': [0.0, 0.0522951690418875, 4.918616948091174], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.018, 'forces': [0.0, 0.00251142, 0.00229673]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.0, 0.50740475, 0.50016492], 'xyz': [0.0, 3.583485894041887, 4.921862731908826], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.018, 'forces': [0.0, 0.00251142, -0.00229673]}}]}
|
0.023804
| -0.644404
|
agm004517218
|
Pr2Ni4Sb3Pt
|
['Pr', 'Ni', 'Sb', 'Pt']
| 115
| 0
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.34681231, 0.0, 0.0], [0.0, 4.34681231, 0.0], [0.0, 0.0, 10.28417532]], 'pbc': [True, True, True], 'a': 4.34681231, 'b': 4.34681231, 'c': 10.28417532, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 194.31720195740064}, 'sites': [{'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.0, 0.25104262], 'xyz': [2.173406155, 0.0, 2.5817663168721383], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.715, 'forces': [0.0, -0.0, -0.00133527]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.5, 0.74895738], 'xyz': [0.0, 2.173406155, 7.702409003127861], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.715, 'forces': [0.0, -0.0, 0.00133527]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.173406155, 2.173406155, 0.0], 'label': 'Ni', 'properties': {'magmom': -0.0, 'charge': 14.558, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Ni', 'properties': {'magmom': -0.0, 'charge': 14.561, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.5, 0.0, 0.62910842], 'xyz': [2.173406155, 0.0, 6.469861286568194], 'label': 'Ni', 'properties': {'magmom': 0.0, 'charge': 14.579, 'forces': [0.0, -0.0, 0.00339386]}}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.5, 0.37089158], 'xyz': [0.0, 2.173406155, 3.8143140334318053], 'label': 'Ni', 'properties': {'magmom': 0.0, 'charge': 14.579, 'forces': [0.0, -0.0, -0.00339386]}}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 5.14208766], 'label': 'Sb', 'properties': {'magmom': 0.0, 'charge': 2.45, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.5, 0.0, 0.87083066], 'xyz': [2.173406155, 0.0, 8.95577518147131], 'label': 'Sb', 'properties': {'magmom': 0.0, 'charge': 2.519, 'forces': [0.0, -0.0, -0.00019813]}}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.0, 0.5, 0.12916934], 'xyz': [0.0, 2.173406155, 1.3284001385286885], 'label': 'Sb', 'properties': {'magmom': 0.0, 'charge': 2.519, 'forces': [0.0, -0.0, 0.00019813]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [2.173406155, 2.173406155, 5.14208766], 'label': 'Pt', 'properties': {'magmom': 0.0, 'charge': 8.775, 'forces': [0.0, -0.0, 0.0]}}]}
|
0.019946
| -0.157804
|
agm005657804
|
Pm2YCd
|
['Pm', 'Y', 'Cd']
| 139
| 0.0037
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.02060711, 0.01779087, -1.39577691], [-0.40046213, 5.00464264, -1.39577678], [-0.00241572, -0.00262572, 9.73525967]], 'pbc': [True, True, True], 'a': 5.21104648324375, 'b': 5.2110469860919, 'c': 9.735260323814517, 'alpha': 105.55061423386871, 'beta': 105.55061925952589, 'gamma': 89.94373403202049, 'volume': 244.6441645585951}, 'sites': [{'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.86446907, 0.86446907, 0.22873419], 'xyz': [3.9934198763683018, 4.341137833589168, -0.18642508719225104], 'label': 'Pm', 'properties': {'magmom': 0.0, 'charge': 9.031, 'forces': [0.00077798, 0.00084572, 0.00046223]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.13553093, 0.13553093, 0.77126581], 'xyz': [0.6243093836316982, 0.678669956410831, 7.13013106719225], 'label': 'Pm', 'properties': {'magmom': 0.0, 'charge': 9.031, 'forces': [-0.00077798, -0.00084572, -0.00046223]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [2.509095695, 0.007582575, 4.16974138], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.076, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [-0.20143892500000002, 2.50100846, 4.169741445], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.076, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.35843721, 0.35843721, 0.2167067], 'xyz': [1.655508373717382, 1.7996580436185832, 1.1090992805199837], 'label': 'Y', 'properties': {'magmom': 0.0, 'charge': 9.015, 'forces': [0.00030935, 0.00033629, 0.00335351]}}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.64156279, 0.64156279, 0.7832933], 'xyz': [2.9622208862826187, 3.2201497463814173, 5.834606699480014], 'label': 'Y', 'properties': {'magmom': 0.0, 'charge': 9.015, 'forces': [-0.00030935, -0.00033629, -0.00335351]}}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.24986772, 0.75013228, 0.0], 'xyz': [0.9540880809609327, 3.7585893582521357, -1.3957768124828036], 'label': 'Cd', 'properties': {'magmom': -0.0, 'charge': 10.367, 'forces': [-0.00086215, 0.00079309, 0.0]}}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.75013228, 0.24986772, 1.0], 'xyz': [3.6636411790390673, 1.2612184317478645, 8.339482792482803], 'label': 'Cd', 'properties': {'magmom': -0.0, 'charge': 10.367, 'forces': [0.00086215, -0.00079309, -0.0]}}]}
|
0.045999
| -0.640676
|
agm003715837
|
SmSi3Pd
|
['Sm', 'Si', 'Pd']
| 107
| 0
| 0
| 5
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.32155266, 0.0, 0.0], [0.0, 4.32155266, -0.0], [-2.16077633, -2.16077633, 4.77982682]], 'pbc': [True, True, True], 'a': 4.32155266, 'b': 4.32155266, 'c': 5.673151956872639, 'alpha': 112.3880519401065, 'beta': 112.3880519401065, 'gamma': 90.0, 'volume': 89.26717286121556}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.00597354, 0.00597454, 0.01194808], 'xyz': [-2.1607763299978655e-06, 2.160776330001335e-06, 0.057109753231505606], 'label': 'Sm', 'properties': {'magmom': -0.0, 'charge': 8.948, 'forces': [-0.0, 0.0, 0.00219484]}}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.26786157, 0.76786057, 0.53572215], 'xyz': [2.1391685665062e-06, 2.160774147615906, 2.560659100638063], 'label': 'Si', 'properties': {'magmom': -0.0, 'charge': 1.607, 'forces': [0.0, -0.0, -0.00204497]}}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.76786157, 0.26786057, 0.53572215], 'xyz': [2.1607784691685668, -2.1823840932189142e-06, 2.560659100638063], 'label': 'Si', 'properties': {'magmom': -0.0, 'charge': 1.607, 'forces': [0.0, -0.0, -0.00204497]}}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.39890898, 0.39890998, 0.79781897], 'xyz': [-2.1823840932189142e-06, 2.1391685667282445e-06, 3.8134365103107757], 'label': 'Si', 'properties': {'magmom': 0.0, 'charge': 1.634, 'forces': [-0.0, 0.0, 0.00162461]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.64964733, 0.64964733, 0.29929466], 'xyz': [2.16077633, 2.16077633, 1.4305766429507811], 'label': 'Pd', 'properties': {'magmom': -0.0, 'charge': 8.778, 'forces': [-0.0, 0.0, 0.0002705]}}]}
|
0.093016
| -1.607275
|
agm003469341
|
TlAg2F5
|
['Tl', 'Ag', 'F']
| 8
| 0.3611
| 0.3611
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.38183653, -0.39951719, -0.42958179], [-0.33217396, 6.35945202, 0.53860491], [-3.50649853, -2.4567137, 4.94187974]], 'pbc': [True, True, True], 'a': 6.408743402184826, 'b': 6.390857906686728, 'c': 6.538589259869618, 'alpha': 106.39800934580886, 'beta': 124.14335096510436, 'gamma': 96.85980857738949, 'volume': 199.17925911580238}, 'sites': [{'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.9767198, 0.00488387, 0.97930783], 'xyz': [2.797702338463779, -2.7650365754547153, 4.422670960649723], 'label': 'Tl', 'properties': {'magmom': -0.0, 'charge': 11.022, 'forces': [0.00147267, -0.00145926, -0.00317883]}}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.2020931, 0.61427248, 0.27333998], 'xyz': [0.12721356778009274, 3.1541786227122945, 1.594847967455233], 'label': 'Ag', 'properties': {'magmom': -0.0, 'charge': 9.39, 'forces': [-0.00141729, -0.0015721, -0.00302331]}}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.65111743, 0.06652238, 0.26432843], 'xyz': [3.2063607464682855, -0.4864659974079051, 1.0624004023362943], 'label': 'Ag', 'properties': {'magmom': -0.0, 'charge': 9.391, 'forces': [0.002933, 0.00202666, -0.00162304]}}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.85064745, 0.27307813, 0.11972278], 'xyz': [4.91817577465234, 1.1026543927135708, 0.37331414830016], 'label': 'F', 'properties': {'magmom': 0.0, 'charge': 6.024, 'forces': [-0.00755481, -0.00076476, 0.00041334]}}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.35476626, 0.28784295, 0.20372227], 'xyz': [1.4540945048366325, 1.1883009188141505, 1.009403459876289], 'label': 'F', 'properties': {'magmom': 0.0, 'charge': 6.027, 'forces': [0.00251935, -0.00316703, 0.00335259]}}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.92224261, 0.85332547, 0.21356094], 'xyz': [4.853297955306363, 4.533572520780606, 1.1188191393933415], 'label': 'F', 'properties': {'magmom': 0.0, 'charge': 6.028, 'forces': [0.00139858, -5.189e-05, 0.00069269]}}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.17601431, 0.76846287, 0.94143887], 'xyz': [-2.433122815019982, 2.5038362387439896, 4.990763010680771], 'label': 'F', 'properties': {'magmom': 0.0, 'charge': 6.02, 'forces': [0.00200393, 0.00045224, 0.00317001]}}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.64340405, 0.90861585, 0.55858489], 'xyz': [1.845603849161469, 4.148964772719904, 2.9734496455827024], 'label': 'F', 'properties': {'magmom': -0.0, 'charge': 6.03, 'forces': [-0.00135542, 0.00453613, 0.00019656]}}]}
|
0.021342
| -0.543876
|
agm005722229
|
Pm3Hg2Ir
|
['Pm', 'Hg', 'Ir']
| 65
| 0.0232
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.1768095, 1e-08, 0.02123967], [2.58840526, 7.83409545, 0.01061983], [-0.03113699, -0.0, 7.58684045]], 'pbc': [True, True, True], 'a': 5.176853071400806, 'b': 8.250636708187775, 'c': 7.586904344059076, 'alpha': 90.00002214410533, 'beta': 90.00007042756116, 'gamma': 71.71616845829398, 'volume': 307.6941971896168}, 'sites': [{'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.8254021, 0.3492008, 0.77680295], 'xyz': [5.152635314430038, 2.735672406670381, 5.914719764092499], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.013, 'forces': [-1.718e-05, 0.00251949, 0.00418676]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.50000228, 0.0, 0.23689784], 'xyz': [2.5810402674505584, 5.0000228e-09, 1.8079259984560758], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.058, 'forces': [-3.09e-06, -0.0, 0.00075359]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.1745979, 0.6507992, 0.22319705], 'xyz': [2.5814424555699627, 5.09842305332962, 1.7039801859075017], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.013, 'forces': [1.718e-05, -0.00251949, -0.00418676]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.8253971, 0.3492008, 0.22319705], 'xyz': [5.169847051754778, 2.735672406670331, 1.7146000224154938], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.013, 'forces': [1.718e-05, 0.00251949, -0.00418676]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.1746029, 0.6507992, 0.77680295], 'xyz': [2.5642307182452218, 5.09842305332967, 5.9040999275845065], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.013, 'forces': [-1.718e-05, -0.00251949, 0.00418676]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.49999772, 1.0, 0.76310216], 'xyz': [5.1530375025494415, 7.834095454999978, 5.810773951543925], 'label': 'Pm', 'properties': {'magmom': -0.0, 'charge': 9.058, 'forces': [3.09e-06, 0.0, -0.00075359]}}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Hg', 'properties': {'magmom': -0.0, 'charge': 10.61, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [-0.015568495, 0.0, 3.793420225], 'label': 'Hg', 'properties': {'magmom': 0.0, 'charge': 10.532, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.33399184, 0.33201532, 0.5], 'xyz': [2.572833835923063, 2.6010397110822128, 3.8040400477200884], 'label': 'Hg', 'properties': {'magmom': -0.0, 'charge': 10.55, 'forces': [0.0, 0.0010504, 0.0]}}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.66600816, 0.66798468, 0.5], 'xyz': [5.1612439340769365, 5.233055748917788, 3.814659902279912], 'label': 'Hg', 'properties': {'magmom': -0.0, 'charge': 10.55, 'forces': [-0.0, -0.0010504, -0.0]}}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.34743147, 0.30513606, 0.0], 'xyz': [2.5884023172146406, 2.3904650227512416, 0.0106198228544847], 'label': 'Ir', 'properties': {'magmom': 0.0, 'charge': 8.137, 'forces': [-0.0, -0.00139744, -0.0]}}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.65256853, 0.69486394, 1.0], 'xyz': [5.145675452785359, 5.443630437248758, 7.608080127145516], 'label': 'Ir', 'properties': {'magmom': 0.0, 'charge': 8.137, 'forces': [0.0, 0.00139744, 0.0]}}]}
|
0.018268
| 0.010832
|
agm004660066
|
Tb2Pr6Dy3Ho
|
['Tb', 'Pr', 'Dy', 'Ho']
| 12
| 0.0058
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.31024259, -0.00099629, 0.00782011], [-3.15444838, 5.46521894, 0.00782011], [-1.06340745, -1.84127819, 11.7089608]], 'pbc': [True, True, True], 'a': 6.310247514271058, 'b': 6.310247522747405, 'c': 11.90045813377039, 'alpha': 95.05515655211246, 'beta': 95.05515656244465, 'gamma': 120.00183834876778, 'volume': 403.9502010904378}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.33335842, 0.66664158, 0.0], 'xyz': [0.0006860475474677052, 3.643010067547263, 0.007820109999999998], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.756, 'forces': [-0.00121097, 0.00069938, 0.0]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.66664158, 0.33335842, 0.0], 'xyz': [3.1551081624525326, 1.8212125824527365, 0.007820109999999998], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.756, 'forces': [0.00121097, -0.00069938, 0.0]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.91634753, 0.58323256, 0.74996337], 'xyz': [3.145081572106943, 1.8056894889761221, 8.793018582023507], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.903, 'forces': [0.00085965, 0.00153672, -0.00478205]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.75053088, 0.75053088, 0.25031591], 'xyz': [2.1023332019826753, 3.640166608327429, 2.9426776458863215], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.903, 'forces': [-0.0007083, -0.00122642, -0.00058543]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.08365247, 0.41676744, 0.25003663], 'xyz': [-1.0526948121069433, 1.8172549710238775, 2.931582437976494], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.903, 'forces': [-0.00085965, -0.00153672, 0.00478205]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.58323256, 0.91634753, 0.74996337], 'xyz': [-0.007748676423877554, 3.626567611331116, 8.793018582023507], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.903, 'forces': [0.00090144, 0.00151259, -0.00478205]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.24946912, 0.24946912, 0.74968409], 'xyz': [-0.009946441982675358, -0.0172221483274293, 8.781923374113678], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.903, 'forces': [0.0007083, 0.00122642, 0.00058543]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.41676744, 0.08365247, 0.25003663], 'xyz': [2.1001354364238773, -0.003623151331115404, 2.931582437976494], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.903, 'forces': [-0.00090144, -0.00151259, 0.00478205]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.16673464, 0.83326536, 0.5], 'xyz': [-2.108060263405799, 3.633172416463433, 5.86230051], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 7.854, 'forces': [-0.00273604, 0.00158017, 0.0]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.83326536, 0.16673464, 0.5], 'xyz': [4.200447023405799, -0.010227956463432886, 5.86230051], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 7.854, 'forces': [0.00273604, -0.00158017, -0.0]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.04619338, 1.8114722300000001, 5.86230051], 'label': 'Dy', 'properties': {'magmom': 0.0, 'charge': 7.854, 'forces': [-0.0, -0.0, 0.0]}}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Ho', 'properties': {'magmom': 0.0, 'charge': 7.92, 'forces': [-0.0, -0.0, 0.0]}}]}
|
0.074656
| -0.330789
|
agm003532836
|
V(InPd4)2
|
['V', 'In', 'Pd']
| 12
| 0.0019
| 0
| 11
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.08390554, -0.0, 0.0], [-0.0, 6.37751862, 0.28784822], [-2.04195277, -2.45453342, 6.66902084]], 'pbc': [True, True, True], 'a': 4.08390554, 'b': 6.384011305300444, 'c': 7.393926182290562, 'alpha': 106.91544947233952, 'beta': 106.03152632503652, 'gamma': 90.0, 'volume': 176.58128671065907}, 'sites': [{'species': [{'element': 'V', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.04195277, 0.0, 0.0], 'label': 'V', 'properties': {'magmom': 1.11, 'charge': 11.252, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.78132898, 0.34605159, 0.56265695], 'xyz': [2.0419548323722974, 0.8258901709353368, 3.851981259530508], 'label': 'In', 'properties': {'magmom': 0.004, 'charge': 11.471, 'forces': [-0.0, -0.00145858, 0.00025839]}}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.21867102, 0.65394841, 0.43734305], 'xyz': [-2.062372297717552e-06, 3.097095029064663, 3.1048878004694926], 'label': 'In', 'properties': {'magmom': 0.004, 'charge': 11.471, 'forces': [0.0, 0.00145858, -0.00025839]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.40726002, 0.55908015, 0.81452003], 'xyz': [2.0419527846371466e-08, 1.5662774318029904, 5.592981280682258], 'label': 'Pd', 'properties': {'magmom': 0.008, 'charge': 8.588, 'forces': [-0.0, -0.00355884, 0.00514107]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.674007, 0.9127402, 0.34801499], 'xyz': [2.041950748466758, 4.966803197106558, 2.583649862834836], 'label': 'Pd', 'properties': {'magmom': 0.001, 'charge': 8.602, 'forces': [-0.0, 0.0012531, 0.00139105]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.86494343, 0.82500454, 0.72988686], 'xyz': [2.04195277, 3.469950124745673, 5.105106768513081], 'label': 'Pd', 'properties': {'magmom': -0.014, 'charge': 8.601, 'forces': [-0.0, -0.00057353, 0.00738495]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.96146023, 0.26997625, 0.92291947], 'xyz': [2.0419547915332426, -0.5435581217509127, 6.232681362076529], 'label': 'Pd', 'properties': {'magmom': -0.019, 'charge': 8.569, 'forces': [0.0, -0.00097726, -0.00313094]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.13505657, 0.17499546, 0.27011314], 'xyz': [0.0, 0.4530350752543264, 1.8517622914869187], 'label': 'Pd', 'properties': {'magmom': -0.014, 'charge': 8.601, 'forces': [0.0, 0.00057353, -0.00738495]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.325993, 0.0872598, 0.65198501], 'xyz': [2.021533242357876e-06, -1.0438179971065584, 4.373219197165165], 'label': 'Pd', 'properties': {'magmom': 0.001, 'charge': 8.602, 'forces': [0.0, -0.0012531, -0.00139105]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.59273998, 0.44091985, 0.18547997], 'xyz': [2.0419527495804726, 2.3567077681970097, 1.3638877793177417], 'label': 'Pd', 'properties': {'magmom': 0.008, 'charge': 8.588, 'forces': [0.0, 0.00355884, -0.00514107]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.03854077, 0.73002375, 0.07708153], 'xyz': [2.0419527707593588e-08, 4.466540867217492, 0.7241943669443102], 'label': 'Pd', 'properties': {'magmom': -0.019, 'charge': 8.569, 'forces': [-0.0, 0.00097726, 0.00313094]}}]}
|
0.094123
| 0.020661
|
agm003356024
|
Na2Mg3Tl8
|
['Na', 'Mg', 'Tl']
| 12
| 0.0239
| 0
| 13
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.15817179, -0.0, 0.63654635], [-0.0, 8.50901484, -0.0], [-1.57131592, -4.25450742, 7.04355586]], 'pbc': [True, True, True], 'a': 6.190983043980182, 'b': 8.50901484, 'c': 8.377442704084633, 'alpha': 120.52090888347544, 'beta': 95.7463019013903, 'gamma': 90.0, 'volume': 377.5929998175103}, 'sites': [{'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.28701952, 0.21037661, 0.42075321], 'xyz': [1.1063792939792374, 4.254507413037345e-08, 3.1462999657440625], 'label': 'Na', 'properties': {'magmom': -0.0, 'charge': 6.069, 'forces': [-0.00099807, 0.0, -0.00437899]}}, {'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.71298048, 0.78962339, 0.57924679], 'xyz': [3.4804765760207625, 4.254507377454926, 4.533802244255937], 'label': 'Na', 'properties': {'magmom': -0.0, 'charge': 6.069, 'forces': [0.00099807, -0.0, 0.00437899]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [3.079085895, 0.0, 0.318273175], 'label': 'Mg', 'properties': {'magmom': -0.0, 'charge': 6.285, 'forces': [0.0, -0.0, -0.0]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 0.17821317, 1.0], 'xyz': [-1.57131592, -2.7380889117865577, 7.04355586], 'label': 'Mg', 'properties': {'magmom': -0.0, 'charge': 6.281, 'forces': [-0.0, 0.00607401, -0.0]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [1.0, 0.82178683, 0.0], 'xyz': [6.15817179, 6.992596331786557, 0.63654635], 'label': 'Mg', 'properties': {'magmom': -0.0, 'charge': 6.281, 'forces': [0.0, -0.00607401, 0.0]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.91420929, 0.60155882, 0.20311763], 'xyz': [5.310695894182259, 4.2545074625450745, 2.012606959741403], 'label': 'Tl', 'properties': {'magmom': 0.0, 'charge': 11.217, 'forces': [-0.00260679, 0.0, -0.00340482]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.08579071, 0.39844118, 0.79688237], 'xyz': [-0.7238400241822592, -4.254507413037345e-08, 5.667495250258596], 'label': 'Tl', 'properties': {'magmom': 0.0, 'charge': 11.217, 'forces': [0.00260679, -0.0, 0.00340482]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.79403498, 0.186767, 0.37353401], 'xyz': [4.302863877534774, -4.2545074352418055e-08, 3.1364477333361216], 'label': 'Tl', 'properties': {'magmom': -0.0, 'charge': 11.209, 'forces': [-0.00401339, 0.0, -0.00169713]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.20596502, 0.813233, 0.62646599], 'xyz': [0.2839919924652249, 4.2545074625450745, 4.543654476663878], 'label': 'Tl', 'properties': {'magmom': -0.0, 'charge': 11.209, 'forces': [0.00401339, -0.0, 0.00169713]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.56870873, 0.57580168, 0.77124409], 'xyz': [2.290337940989814, 1.618241336480783, 5.794310295904503], 'label': 'Tl', 'properties': {'magmom': 0.0, 'charge': 11.217, 'forces': [0.0002395, 0.00114748, 0.00144598]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.56870873, 0.19544241, 0.77124409], 'xyz': [2.290337940989814, -1.618241336480784, 5.794310295904503], 'label': 'Tl', 'properties': {'magmom': 0.0, 'charge': 11.217, 'forces': [0.0002395, -0.00114748, 0.00144598]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.43129127, 0.80455759, 0.22875591], 'xyz': [2.296517929010186, 5.872748756480783, 1.885791914095497], 'label': 'Tl', 'properties': {'magmom': 0.0, 'charge': 11.217, 'forces': [-0.0002395, 0.00114748, -0.00144598]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.43129127, 0.42419832, 0.22875591], 'xyz': [2.296517929010186, 2.636266083519217, 1.885791914095497], 'label': 'Tl', 'properties': {'magmom': 0.0, 'charge': 11.217, 'forces': [-0.0002395, -0.00114748, -0.00144598]}}]}
|
0.006205
| -1.074413
|
agm004603145
|
Dy6Sn2BiTe3
|
['Dy', 'Sn', 'Bi', 'Te']
| 12
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.40625467, 0.0, -0.0], [0.0, 8.80742524, 0.33272806], [-2.20312734, -2.5205732, 9.25068007]], 'pbc': [True, True, True], 'a': 4.40625467, 'b': 8.81370792119301, 'c': 9.83779147422372, 'alpha': 102.7403077717695, 'beta': 102.9408668262189, 'gamma': 90.0, 'volume': 362.693532462403}, 'sites': [{'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.33284645, 0.90480525, 0.66569289], 'xyz': [1.870280907922961e-08, 6.2910769381699625, 6.459166045774017], 'label': 'Dy', 'properties': {'magmom': 0.0, 'charge': 7.818, 'forces': [-0.0, -0.00382091, -0.00083535]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.66973814, 0.57598887, 0.33947729], 'xyz': [2.2031251081440053, 4.217301552414451, 3.332043460117302], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 7.822, 'forces': [0.0, 0.00035596, 0.00064853]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.66715355, 0.09519475, 0.33430711], 'xyz': [2.203127311297191, -0.004224898169961966, 3.124242084225983], 'label': 'Dy', 'properties': {'magmom': 0.0, 'charge': 7.818, 'forces': [0.0, 0.00382091, 0.00083535]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.00502324, 0.25106188, 0.01004548], 'xyz': [2.2030771075973177e-06, 2.1858883710447157, 0.1764628539019364], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 7.838, 'forces': [0.0, 0.00029948, 0.00120767]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.99497676, 0.74893812, 0.98995452], 'xyz': [2.203125126922892, 4.100963668955286, 9.406945276098064], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 7.838, 'forces': [-0.0, -0.00029948, -0.00120767]}}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.33026186, 0.42401113, 0.66052271], 'xyz': [2.221855994966049e-06, 2.0695504875855497, 6.251364669882697], 'label': 'Dy', 'properties': {'magmom': -0.0, 'charge': 7.822, 'forces': [-0.0, -0.00035596, -0.00064853]}}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.83290603, 0.66622783, 0.66581205], 'xyz': [2.2031273537022127, 4.1895237960653695, 6.380886954694753], 'label': 'Sn', 'properties': {'magmom': 0.0, 'charge': 12.535, 'forces': [0.0, -0.00272476, 0.00140674]}}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.16709397, 0.33377217, 0.33418795], 'xyz': [-2.3702213081122636e-08, 2.097328243934631, 3.2025211753052467], 'label': 'Sn', 'properties': {'magmom': 0.0, 'charge': 12.535, 'forces': [-0.0, 0.00272476, -0.00140674]}}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.203127335, 0.0, 0.0], 'label': 'Bi', 'properties': {'magmom': 0.0, 'charge': 4.239, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.203127335, 4.40371262, 0.16636403], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.495, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.83529447, 0.16618005, 0.67058894], 'xyz': [2.2031273316470554, -0.22665014362594604, 6.2586965080676285], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.481, 'forces': [0.0, -0.00189183, 0.0001398]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.16470553, 0.83381995, 0.32941106], 'xyz': [-1.647055269948794e-09, 6.513502183625946, 3.3247116219323707], 'label': 'Te', 'properties': {'magmom': 0.0, 'charge': 3.481, 'forces': [-0.0, 0.00189183, -0.0001398]}}]}
|
0.055381
| -0.222497
|
agm003262054
|
Sc5Tl3
|
['Sc', 'Tl']
| 65
| 0.0063
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.33747768, -0.4840053, 0.0], [-1.26873568, 6.22801688, 0.0], [0.0, 0.0, 4.87661859]], 'pbc': [True, True, True], 'a': 6.355933013722397, 'b': 6.3559330143787705, 'c': 4.87661859, 'alpha': 90.0, 'beta': 90.0, 'gamma': 105.88172089849465, 'volume': 189.48512715364356}, 'sites': [{'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Sc', 'properties': {'magmom': 0.393, 'charge': 9.391, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [-0.63436784, 3.11400844, 0.0], 'label': 'Sc', 'properties': {'magmom': 0.15, 'charge': 9.314, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [3.16873884, -0.24200265, 0.0], 'label': 'Sc', 'properties': {'magmom': 0.15, 'charge': 9.314, 'forces': [-0.0, -0.0, 0.0]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.28262422, 0.28262422, 0.5], 'xyz': [1.43254925413124, 1.6233967924684674, 2.438309295], 'label': 'Sc', 'properties': {'magmom': 0.148, 'charge': 9.356, 'forces': [4.075e-05, 4.617e-05, 0.0]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.71737578, 0.71737578, 0.5], 'xyz': [3.63619274586876, 4.120614787531533, 2.438309295], 'label': 'Sc', 'properties': {'magmom': 0.148, 'charge': 9.356, 'forces': [-4.075e-05, -4.617e-05, 0.0]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.534371, 2.8720057900000002, 0.0], 'label': 'Tl', 'properties': {'magmom': 0.0, 'charge': 11.417, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.7914609, 0.2085391, 0.5], 'xyz': [4.751284791497624, 0.915713764597238, 2.438309295], 'label': 'Tl', 'properties': {'magmom': 0.001, 'charge': 11.38, 'forces': [-0.00020537, 0.00018122, -0.0]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.2085391, 0.7914609, 0.5], 'xyz': [0.31745720850237613, 4.828297815402762, 2.438309295], 'label': 'Tl', 'properties': {'magmom': 0.001, 'charge': 11.38, 'forces': [0.00020537, -0.00018122, -0.0]}}]}
|
0.048537
| -0.98244
|
agm004719451
|
Na4CdSb3S8
|
['Na', 'Cd', 'Sb', 'S']
| 166
| 0
| 0
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.86895114, 0.0, -0.0], [0.0, 8.14744546, 0.18776759], [-3.93447557, -3.92953597, 5.56784269]], 'pbc': [True, True, True], 'a': 7.86895114, 'b': 8.149608836719038, 'c': 7.869067490563104, 'alpha': 118.8769452070526, 'beta': 119.99951089043698, 'gamma': 90.0, 'volume': 362.77071967029514}, 'sites': [{'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [3.93447557, 0.0, 0.0], 'label': 'Na', 'properties': {'magmom': 0.0, 'charge': 6.029, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [1.967237785, -1.964767985, 2.783921345], 'label': 'Na', 'properties': {'magmom': 0.0, 'charge': 6.027, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Na', 'properties': {'magmom': 0.0, 'charge': 6.027, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [-1.967237785, -1.964767985, 2.783921345], 'label': 'Na', 'properties': {'magmom': 0.0, 'charge': 6.027, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [0.0, 4.07372273, 0.093883795], 'label': 'Cd', 'properties': {'magmom': -0.0, 'charge': 10.202, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [3.93447557, 4.07372273, 0.093883795], 'label': 'Sb', 'properties': {'magmom': 0.0, 'charge': 2.223, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.967237785, 2.108954745, 2.87780514], 'label': 'Sb', 'properties': {'magmom': 0.0, 'charge': 2.223, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [-1.967237785, 2.108954745, 2.87780514], 'label': 'Sb', 'properties': {'magmom': 0.0, 'charge': 2.223, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.24318752, 0.72673738, 0.98346439], 'xyz': [-1.9557859036821794, 2.056494471574186, 5.612232741142323], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.702, 'forces': [0.00032918, -0.00131594, -0.00116095]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.24377885, 0.72708309, 0.4875577], 'xyz': [0.0, 4.007994301062803, 2.851167215437266], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.702, 'forces': [-0.0, -0.00164471, -0.00069511]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.25574045, 0.26767326, 0.5114809], 'xyz': [0.0, 0.17097069243242702, 2.898105553077264], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.695, 'forces': [0.0, 0.00136837, 0.00096534]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.74027686, 0.72673738, 0.98346439], 'xyz': [1.955785824992669, 2.056494471574186, 5.612232741142323], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.702, 'forces': [-0.00032918, -0.00131594, -0.00116095]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.25972314, 0.27326262, 0.01653561], 'xyz': [1.9786897450073322, 2.1614150184258136, 0.1433775388576767], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.702, 'forces': [0.00032918, 0.00131594, 0.00116095]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.74425955, 0.73232674, 0.4885191], 'xyz': [3.9344755700000005, 4.046938797567573, 2.857504726922736], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.695, 'forces': [-0.0, -0.00136837, -0.00096534]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.75622115, 0.27291691, 0.5124423], 'xyz': [3.9344755699999996, 0.20991518893719796, 2.904443064562734], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.702, 'forces': [0.0, 0.00164471, 0.00069511]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.75681248, 0.27326262, 0.01653561], 'xyz': [5.89026147368218, 2.1614150184258136, 0.1433775388576767], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.702, 'forces': [-0.00032918, 0.00131594, 0.00116095]}}]}
|
0.015501
| -1.855538
|
agm004963278
|
PmTl2InCl6
|
['Pm', 'Tl', 'In', 'Cl']
| 146
| 3.6344
| 3.5801
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.89648024, 0.00338515, 0.00055228], [3.95114801, 6.83661048, 0.00023088], [3.94935146, 2.28034205, 6.68799119]], 'pbc': [True, True, True], 'a': 7.896480984904869, 'b': 7.896253130787942, 'c': 8.094847927979867, 'alpha': 60.78732701172928, 'beta': 60.78664727745637, 'gamma': 59.95011908617781, 'volume': 360.94872821537746}, 'sites': [{'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.32081569, 0.32072491, 0.03755627], 'xyz': [3.9488692564275487, 2.2793984318582137, 0.25142723194575534], 'label': 'Pm', 'properties': {'magmom': 0.0, 'charge': 8.819, 'forces': [1.689e-05, -7.293e-05, -0.00027491]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.53151704, 0.53138449, 0.40610999], 'xyz': [7.90056365571874, 4.560737725273491, 2.7164762675728906], 'label': 'Tl', 'properties': {'magmom': 0.0, 'charge': 11.081, 'forces': [-0.00133843, -0.00077812, 0.00107571]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.02273264, 0.02288644, 0.93180423], 'xyz': [3.949957950609694, 2.2813749969870583, 6.231916319848421], 'label': 'Tl', 'properties': {'magmom': 0.0, 'charge': 11.087, 'forces': [-0.00019165, -0.00013909, -6.48e-06]}}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.81106907, 0.81114027, 0.56629575], 'xyz': [11.846027095225832, 6.839543672555627, 3.7880162002259596], 'label': 'In', 'properties': {'magmom': -0.0, 'charge': 11.185, 'forces': [0.00099969, 0.00057895, -0.00492225]}}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.56808849, 0.19675351, 0.24836699], 'xyz': [6.2441903099257585, 1.9134118643236375, 1.661435411368464], 'label': 'Cl', 'properties': {'magmom': -0.0, 'charge': 5.135, 'forces': [-0.00312927, 0.00316988, -0.0041748]}}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.19652021, 0.9868584, 0.24841851], 'xyz': [6.432133563496959, 7.313910904456259, 1.6617571863618978], 'label': 'Cl', 'properties': {'magmom': -0.0, 'charge': 5.135, 'forces': [0.0048093, 0.00103399, -0.00371277]}}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.9867316, 0.56853209, 0.24818229], 'xyz': [11.018220106965869, 4.456113191138338, 1.6605171838510122], 'label': 'Cl', 'properties': {'magmom': 0.0, 'charge': 5.135, 'forces': [-0.0018687, -0.00491432, -0.00366229]}}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.43233753, 0.6653861, 0.77601409], 'xyz': [9.107736106874139, 6.320026672715492, 5.190367792949703], 'label': 'Cl', 'properties': {'magmom': -0.0, 'charge': 5.133, 'forces': [1.045e-05, -0.00333498, 0.00531145]}}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.66571207, 0.12558779, 0.77635689], 'xyz': [8.819104369825853, 2.631207598562024, 5.192664695786774], 'label': 'Cl', 'properties': {'magmom': 0.0, 'charge': 5.133, 'forces': [-0.00305487, 0.00253862, 0.00503797]}}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.12607265, 0.432347, 0.776096], 'xyz': [5.768873048909066, 4.725979149664507, 5.1906926582727415], 'label': 'Cl', 'properties': {'magmom': -0.0, 'charge': 5.133, 'forces': [0.00374659, 0.00191801, 0.00532837]}}]}
|
0.0882
| -1.848993
|
agm004948616
|
PuTl2CdO6
|
['Pu', 'Tl', 'Cd', 'O']
| 148
| 0.016
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.1012918, 0.00021484, -3.228e-05], [3.05081436, 5.28424244, -0.00015177], [3.05082533, 1.76181073, 4.95250716]], 'pbc': [True, True, True], 'a': 6.101291803867888, 'b': 6.101695374804735, 'c': 6.077733081697814, 'alpha': 59.86727419469869, 'beta': 59.869345818572015, 'gamma': 59.99834384216545, 'volume': 159.6710548553827}, 'sites': [{'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.31616845, 0.31617155, 0.05149107], 'xyz': [3.0507069369919715, 1.761512568085561, 0.2549517015773517], 'label': 'Pu', 'properties': {'magmom': 0.808, 'charge': 15.744, 'forces': [-0.00089718, -0.00096655, -0.00044441]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.56592139, 0.56586397, 0.30235401], 'xyz': [6.101626734069285, 3.5229745271688415, 1.4973062502625154], 'label': 'Tl', 'properties': {'magmom': -0.014, 'charge': 11.081, 'forces': [-2.967e-05, 0.00027446, -0.00416559]}}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.06632169, 0.06636589, 0.80098719], 'xyz': [3.050790001842845, 1.7618955269927998, 3.9668825803280012], 'label': 'Tl', 'properties': {'magmom': -0.014, 'charge': 11.081, 'forces': [-0.00025058, -0.00031011, 0.00112301]}}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.81614699, 0.81614581, 0.55155536], 'xyz': [9.152159357868783, 5.284623818886521, 2.731431657861957], 'label': 'Cd', 'properties': {'magmom': -0.008, 'charge': 10.15, 'forces': [0.0002413, 0.0001864, -0.00017667]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.54566804, 0.12181633, 0.28379508], 'xyz': [4.566728165413947, 1.143817469257967, 1.4054610634440372], 'label': 'O', 'properties': {'magmom': -0.048, 'charge': 4.939, 'forces': [-0.00266682, -0.00010284, -0.00130044]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.12181302, 0.04873444, 0.28417458], 'xyz': [1.7588635162439057, 0.7582125906840939, 1.4073653135897484], 'label': 'O', 'properties': {'magmom': -0.048, 'charge': 4.939, 'forces': [0.00139127, 0.00278799, -0.0016019]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.04889231, 0.54546433, 0.28397954], 'xyz': [2.828788634751585, 3.38269446678851, 1.4063263417783753], 'label': 'O', 'properties': {'magmom': -0.048, 'charge': 4.939, 'forces': [0.00182113, -0.00204122, -0.00115877]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.51053021, 0.58360662, 0.81875282], 'xyz': [7.393241083077272, 4.526516055473028, 4.054774149428296], 'label': 'O', 'properties': {'magmom': -0.048, 'charge': 4.939, 'forces': [-0.00103185, -0.0022379, 0.00253605]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.58345087, 0.08690217, 0.81895816], 'xyz': [6.32342469572322, 1.9021867571360624, 4.055864128204001], 'label': 'O', 'properties': {'magmom': -0.048, 'charge': 4.939, 'forces': [-0.00164055, 0.00258664, 0.00259516]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.08668402, 0.51052988, 0.8191532], 'xyz': [4.585509721240669, 4.1409751792528, 4.056781806856859], 'label': 'O', 'properties': {'magmom': -0.048, 'charge': 4.939, 'forces': [0.00306296, -0.00017687, 0.00259356]}}]}
|
0.089538
| -0.288436
|
agm001918648
|
PuUZnRh
|
['Rh', 'Zn', 'U', 'Pu']
| 216
| 0.0264
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.70703974, 0.0, 0.0], [2.35351987, 4.07641599, 0.0], [2.35351987, 1.35880533, 3.84328186]], 'pbc': [True, True, True], 'a': 4.70703974, 'b': 4.7070397387330924, 'c': 4.70703974475745, 'alpha': 60.00000003640182, 'beta': 60.00000003343401, 'gamma': 59.999999991096544, 'volume': 73.74432376110074}, 'sites': [{'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Rh', 'properties': {'magmom': -0.086, 'charge': 13.383, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.75, 0.75, 0.75], 'xyz': [7.06055961, 4.07641599, 2.882461395], 'label': 'Zn', 'properties': {'magmom': 0.001, 'charge': 10.865, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'U', 'occu': 1}], 'abc': [0.25, 0.25, 0.25], 'xyz': [2.35351987, 1.35880533, 0.960820465], 'label': 'U', 'properties': {'magmom': 1.916, 'charge': 12.356, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [4.70703974, 2.71761066, 1.92164093], 'label': 'Pu', 'properties': {'magmom': 5.149, 'charge': 14.826, 'forces': [0.0, 0.0, 0.0]}}]}
|
0.056662
| -0.374991
|
agm004525462
|
Ba2SrCd3Pb4
|
['Ba', 'Sr', 'Cd', 'Pb']
| 115
| 0.2518
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.09400437, 0.0, 0.0], [0.0, 5.09400437, 0.0], [0.0, 0.0, 13.34056331]], 'pbc': [True, True, True], 'a': 5.09400437, 'b': 5.09400437, 'c': 13.34056331, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 346.17268342175186}, 'sites': [{'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.5, 0.0, 0.23658811], 'xyz': [2.547002185, 0.0, 3.156218659848244], 'label': 'Ba', 'properties': {'magmom': 0.0, 'charge': 7.86, 'forces': [0.0, -0.0, -0.00145445]}}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.0, 0.5, 0.76341189], 'xyz': [0.0, 2.547002185, 10.184344650151756], 'label': 'Ba', 'properties': {'magmom': 0.0, 'charge': 7.86, 'forces': [0.0, -0.0, 0.00145445]}}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [2.547002185, 2.547002185, 6.670281655], 'label': 'Sr', 'properties': {'magmom': -0.0, 'charge': 8.041, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 6.670281655], 'label': 'Cd', 'properties': {'magmom': -0.0, 'charge': 10.266, 'forces': [-0.0, -0.0, 0.0]}}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.5, 0.0, 0.86737757], 'xyz': [2.547002185, 0.0, 11.571305386258958], 'label': 'Cd', 'properties': {'magmom': 0.0, 'charge': 10.324, 'forces': [0.0, 0.0, 0.00528144]}}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.0, 0.5, 0.13262243], 'xyz': [0.0, 2.547002185, 1.7692579237410435], 'label': 'Cd', 'properties': {'magmom': 0.0, 'charge': 10.324, 'forces': [-0.0, -0.0, -0.00528144]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.547002185, 2.547002185, 0.0], 'label': 'Pb', 'properties': {'magmom': 0.0, 'charge': 11.992, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Pb', 'properties': {'magmom': -0.0, 'charge': 11.997, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.5, 0.0, 0.65068324], 'xyz': [2.547002185, 0.0, 8.680480957975924], 'label': 'Pb', 'properties': {'magmom': -0.0, 'charge': 12.093, 'forces': [0.0, 0.0, -0.00144425]}}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.0, 0.5, 0.34931676], 'xyz': [0.0, 2.547002185, 4.660082352024076], 'label': 'Pb', 'properties': {'magmom': -0.0, 'charge': 12.093, 'forces': [0.0, -0.0, 0.00144425]}}]}
|
0.025757
| -0.029738
|
agm006042526
|
Tb15Pr4In
|
['Tb', 'Pr', 'In']
| 123
| 0.0001
| 0
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.0271599, 0.0, 0.0], [0.0, 5.0271599, 0.0], [0.0, -9.9e-07, 25.43533886]], 'pbc': [True, True, True], 'a': 5.0271599, 'b': 5.0271599, 'c': 25.43533886000002, 'alpha': 90.00000223007926, 'beta': 90.0, 'gamma': 90.0, 'volume': 642.810446735374}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.51357995, 2.51357995, 0.0], 'label': 'Tb', 'properties': {'magmom': 0.001, 'charge': 7.747, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.5, 0.194249], 'xyz': [2.51357995, 2.51357975769349, 4.94078913821614], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.802, 'forces': [-0.0, 0.0, -0.00215526]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.5, 0.39818767], 'xyz': [2.51357995, 2.5135795557942067, 10.128038316323856], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.803, 'forces': [0.0, 0.0, -0.00030844]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.5, 0.60181233], 'xyz': [2.51357995, 2.513579354205793, 15.307300543676146], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.803, 'forces': [-0.0, -0.0, 0.00030844]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.5, 0.805751], 'xyz': [2.51357995, 2.51357915230651, 20.494549721783862], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.802, 'forces': [0.0, -0.0, 0.00215526]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 1.0, 0.09498697], 'xyz': [2.51357995, 5.0271598059629, 2.4160257692346545], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.776, 'forces': [0.0, 0.0, -0.000315]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 1.0, 0.29757648], 'xyz': [2.51357995, 5.027159605399285, 7.568958605566013], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.801, 'forces': [-0.0, 0.0, -0.00014221]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [2.51357995, -4.95e-07, 12.71766943], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.799, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.0, 0.70242352], 'xyz': [2.51357995, -6.953992848000001e-07, 17.866380254433988], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.801, 'forces': [0.0, -0.0, 0.00014221]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.0, 0.90501303], 'xyz': [2.51357995, -8.959628997000001e-07, 23.019313090765348], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.776, 'forces': [-0.0, -0.0, 0.000315]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.0, 0.5, 0.09498697], 'xyz': [0.0, 2.5135798559628997, 2.4160257692346545], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.776, 'forces': [-0.0, 0.0, -0.000315]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.0, 0.5, 0.29757648], 'xyz': [0.0, 2.5135796553992846, 7.568958605566013], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.801, 'forces': [-0.0, 0.0, -0.00014221]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [0.0, 2.513579455, 12.71766943], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.799, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.0, 0.5, 0.70242352], 'xyz': [0.0, 2.513579254600715, 17.866380254433988], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 7.801, 'forces': [0.0, -0.0, 0.00014221]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.0, 0.5, 0.90501303], 'xyz': [0.0, 2.5135790540371, 23.019313090765348], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.776, 'forces': [0.0, -0.0, 0.000315]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 1.0, 0.19721081], 'xyz': [0.0, 5.027159704761298, 5.016123779205077], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.92, 'forces': [0.0, 0.0, -9.94e-05]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 1.0, 0.39889688], 'xyz': [0.0, 5.027159505092089, 10.146077312996757], 'label': 'Pr', 'properties': {'magmom': 0.0, 'charge': 8.917, 'forces': [0.0, -0.0, 0.00147062]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.0, 0.60110312], 'xyz': [0.0, -5.950920888e-07, 15.289261547003244], 'label': 'Pr', 'properties': {'magmom': 0.0, 'charge': 8.917, 'forces': [-0.0, 0.0, -0.00147062]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.0, 0.80278919], 'xyz': [0.0, -7.947612981000001e-07, 20.419215080794928], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.92, 'forces': [-0.0, -0.0, 9.94e-05]}}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'In', 'properties': {'magmom': -0.0, 'charge': 11.4, 'forces': [0.0, 0.0, 0.0]}}]}
|
0.066323
| -0.738387
|
agm005753583
|
Sm2SbPd6
|
['Sm', 'Sb', 'Pd']
| 12
| 0
| 0
| 9
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.8574612, 0.0, 0.0], [-2.9287306, 4.83507928, 1.06300998], [0.0, 0.04117745, 6.25344839]], 'pbc': [True, True, True], 'a': 5.8574612, 'b': 5.75199485299155, 'c': 6.253583960320841, 'alpha': 79.02748092681227, 'beta': 90.0, 'gamma': 120.60841361046808, 'volume': 176.8493278325625}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.64451478, 0.28902856, 0.16940746], 'xyz': [2.9287335287306, 1.4044517689980138, 1.3666210517760182], 'label': 'Sm', 'properties': {'magmom': -0.0, 'charge': 8.919, 'forces': [-0.0, -0.00079434, 0.0030528]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.35548522, 0.71097144, 0.83059254], 'xyz': [-2.9287305998160207e-06, 3.4718049610019865, 5.949837318223983], 'label': 'Sm', 'properties': {'magmom': -0.0, 'charge': 8.919, 'forces': [0.0, 0.00079434, -0.0030528]}}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Sb', 'properties': {'magmom': -0.0, 'charge': 2.472, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.86350565, 0.2566186, 0.67303026], 'xyz': [4.306384094506621, 1.268484945602245, 4.48154812867191], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.606, 'forces': [0.00164269, -0.00189766, 0.00168843]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.86520162, 0.73040324, 0.69253628], 'xyz': [2.9287306, 3.560074449811754, 5.107165818726924], 'label': 'Pd', 'properties': {'magmom': -0.0, 'charge': 8.624, 'forces': [0.0, 0.00379121, -0.00468399]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.39311196, 0.2566186, 0.67303026], 'xyz': [1.551071306606792, 1.268484945602245, 4.48154812867191], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.606, 'forces': [-0.00164269, -0.00189766, 0.00168843]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.13649435, 0.7433814, 0.32696974], 'xyz': [-1.3776534945066201, 3.6077717843977553, 2.8349102413280907], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.606, 'forces': [-0.00164269, 0.00189766, -0.00168843]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.13479838, 0.26959676, 0.30746372], 'xyz': [0.0, 1.3161822801882468, 2.2092925512730757], 'label': 'Pd', 'properties': {'magmom': -0.0, 'charge': 8.624, 'forces': [0.0, -0.00379121, 0.00468399]}}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.60688804, 0.7433814, 0.32696974], 'xyz': [1.377659293393208, 3.6077717843977553, 2.8349102413280907], 'label': 'Pd', 'properties': {'magmom': 0.0, 'charge': 8.606, 'forces': [0.00164269, 0.00189766, -0.00168843]}}]}
|
0.086097
| -0.287357
|
agm004706875
|
RbCu4(GeI4)3
|
['Rb', 'Cu', 'Ge', 'I']
| 155
| 0
| 0
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[9.81610121, -0.18193059, -0.25275127], [-2.54169494, 9.4830759, -0.25275127], [-2.54169494, -3.24984241, 8.91241471]], 'pbc': [True, True, True], 'a': 9.821039909756392, 'b': 9.821039909178102, 'c': 9.82103990526872, 'alpha': 106.01539516721007, 'beta': 106.01539514144643, 'gamma': 106.01539513450089, 'volume': 809.1475732571603}, 'sites': [{'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Rb', 'properties': {'magmom': -0.0, 'charge': 7.299, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.92045197, 0.07954803, 0.5], 'xyz': [7.562215401125915, -1.0380195687832852, 4.203456085], 'label': 'Cu', 'properties': {'magmom': -0.0, 'charge': 15.353, 'forces': [0.02415192, -0.01888917, -0.0]}}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.07954803, 0.5, 0.92045197], 'xyz': [-2.829504071125916, 1.735741881494715, 8.056968176667981], 'label': 'Cu', 'properties': {'magmom': -0.0, 'charge': 15.353, 'forces': [-0.02415192, -0.00599589, 0.01791229]}}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.5, 0.92045197, 0.07954803], 'xyz': [2.3663556649999995, 8.37923203728857, 0.34994399333201953], 'label': 'Cu', 'properties': {'magmom': -0.0, 'charge': 15.353, 'forces': [0.0, 0.02488506, -0.01791229]}}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [2.3663556649999995, 3.02565145, 4.203456085], 'label': 'Cu', 'properties': {'magmom': -0.0, 'charge': 15.363, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.56574792, 0.43425208, 0.0], 'xyz': [4.449702527646507, 4.015118581495998, -0.25275127], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 11.997, 'forces': [0.00144796, -0.00113244, 0.0]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.43425208, 0.0, 0.56574792], 'xyz': [2.8247037423534915, -1.9175953209084142, 4.932422319639762], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 11.997, 'forces': [-0.00144796, -0.00035947, 0.00107388]}}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.0, 0.56574792, 0.43425208], 'xyz': [-2.54169494, 3.9537796394124145, 3.727241120360238], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 11.997, 'forces': [-0.0, 0.00149191, -0.00107388]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.5, 0.3386465, 0.6613535], 'xyz': [2.366355664999999, 0.9711505154674147, 5.682287693953931], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.29, 'forces': [-0.0, -0.00106905, 0.00076951]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.91517536, 0.5, 0.08482464], 'xyz': [7.497008130382864, 4.299372844316755, 0.39830499979374734], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.283, 'forces': [-0.00148927, -0.00036972, 0.00110452]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.08482464, 0.91517536, 0.5], 'xyz': [-2.764296800382864, 7.038323998888085, 4.203456085], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.283, 'forces': [0.00148927, -0.00116475, 0.0]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.5, 0.08482464, 0.91517536], 'xyz': [2.366355665, -2.2607424932048414, 8.008607170206252], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.283, 'forces': [-0.0, 0.00153448, -0.00110452]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.35930397, 0.98210071, 0.24931924], 'xyz': [0.3970702787447501, 8.437718951341477, 1.8829947256080768], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.304, 'forces': [0.00013816, 0.00107131, 0.00072761]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.24931924, 0.35930397, 0.98210071], 'xyz': [-0.9620985942080391, 0.17027548400065973, 8.599058525226468], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.304, 'forces': [0.00030632, 0.0002184, 0.00124687]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.98210071, 0.24931924, 0.35930397], 'xyz': [8.093465434549302, 1.0179578348532292, 2.891023031323562], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.304, 'forces': [0.00100646, 0.00056548, 0.0006029]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.64069603, 0.75068076, 0.01789929], 'xyz': [4.335641051255248, 6.944030545250237, -0.19214635522646734], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.304, 'forces': [-0.00013816, -0.00034992, -0.00124687]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.01789929, 0.64069603, 0.75068076], 'xyz': [-3.3607541045493017, 3.632918482709364, 6.523917444391923], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.304, 'forces': [-0.00100646, -0.00039222, -0.00072761]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.75068076, 0.01789929, 0.64069603], 'xyz': [5.694809924208037, -2.0489925981549693, 5.515889138676437], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.304, 'forces': [-0.00030632, -0.00111306, -0.0006029]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.6613535, 0.5, 0.3386465], 'xyz': [4.360329326089024, 3.52066975984837, 2.72462447604607], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.29, 'forces': [0.00103756, 0.00025758, -0.00076951]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.3386465, 0.6613535, 0.5], 'xyz': [0.37238200391097465, 4.585134074684214, 4.203456085], 'label': 'I', 'properties': {'magmom': -0.0, 'charge': 4.29, 'forces': [-0.00103756, 0.00081147, 0.0]}}]}
|
0
| -0.680479
|
agm005901536
|
Pr2ErSi2
|
['Pr', 'Er', 'Si']
| 127
| 0
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.44105682, 0.0, 0.0], [0.0, 7.60977368, 0.0], [0.0, 0.0, 7.60977368]], 'pbc': [True, True, True], 'a': 4.44105682, 'b': 7.60977368, 'c': 7.60977368, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 257.1756292713082}, 'sites': [{'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.17746462, 0.67746462], 'xyz': [2.22052841, 1.3504655944072015, 5.1553524344072015], 'label': 'Pr', 'properties': {'magmom': 0.0, 'charge': 8.819, 'forces': [0.0, -0.0031934, -0.0031934]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.67746462, 0.82253538], 'xyz': [2.22052841, 5.1553524344072015, 6.2593080855927985], 'label': 'Pr', 'properties': {'magmom': 0.0, 'charge': 8.819, 'forces': [-0.0, -0.0031934, 0.0031934]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.82253538, 0.32253538], 'xyz': [2.22052841, 6.2593080855927985, 2.454421245592798], 'label': 'Pr', 'properties': {'magmom': 0.0, 'charge': 8.819, 'forces': [-0.0, 0.0031934, 0.0031934]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.32253538, 0.17746462], 'xyz': [2.22052841, 2.454421245592798, 1.3504655944072015], 'label': 'Pr', 'properties': {'magmom': 0.0, 'charge': 8.819, 'forces': [0.0, 0.0031934, -0.0031934]}}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Er', 'properties': {'magmom': 0.0, 'charge': 8.144, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [0.0, 3.80488684, 3.80488684], 'label': 'Er', 'properties': {'magmom': 0.0, 'charge': 8.144, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.0, 0.3856632, 0.8856632], 'xyz': [0.0, 2.9348096687045757, 6.739696508704576], 'label': 'Si', 'properties': {'magmom': -0.0, 'charge': 1.655, 'forces': [-0.0, 0.00180956, 0.00180956]}}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.0, 0.8856632, 0.6143368], 'xyz': [0.0, 6.739696508704576, 4.674964011295424], 'label': 'Si', 'properties': {'magmom': -0.0, 'charge': 1.655, 'forces': [-0.0, 0.00180956, -0.00180956]}}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.0, 0.6143368, 0.1143368], 'xyz': [0.0, 4.674964011295424, 0.8700771712954241], 'label': 'Si', 'properties': {'magmom': -0.0, 'charge': 1.655, 'forces': [-0.0, -0.00180956, -0.00180956]}}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.0, 0.1143368, 0.3856632], 'xyz': [0.0, 0.8700771712954241, 2.9348096687045757], 'label': 'Si', 'properties': {'magmom': -0.0, 'charge': 1.655, 'forces': [-0.0, -0.00180956, 0.00180956]}}]}
|
0.042782
| 0.012193
|
agm003469543
|
Sm5Y2Mg
|
['Sm', 'Y', 'Mg']
| 139
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.1406768, -0.00054962, -0.00046908], [-0.00038688, 7.14044204, -0.00033186], [-3.57037087, -3.57015192, 5.01695516]], 'pbc': [True, True, True], 'a': 7.140676836559432, 'b': 7.140442058192655, 'c': 7.11782073100151, 'alpha': 120.10491380947566, 'beta': 120.10709109806454, 'gamma': 90.00751427048661, 'volume': 255.78202549964524}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.72214025, 0.2221014, 0.94423181], 'xyz': [1.7852264539801936, -1.785545738417924, 4.736756203296566], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.08, 'forces': [2.938e-05, -0.00025513, 0.00050306]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.22210894, 0.22210368, 0.94421132], 'xyz': [-1.785262364593375, -1.7851814785886297, 4.736887959815592], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.08, 'forces': [-0.00041457, -0.00033533, 0.00071264]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.72210801, 0.72211563, 0.94420046], 'xyz': [1.7849147241816334, 1.7848888320547465, 4.736433002153071], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.081, 'forces': [4.916e-05, -2.178e-05, 0.00033695]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.22208868, 0.72211984, 0.94418562], 'xyz': [-1.7855087224259645, 1.785246694994382, 4.736593098208683], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 9.08, 'forces': [-0.0003431, -2.411e-05, 0.00058463]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.72207433, 0.72207539, 0.44414639], 'xyz': [3.5700527267080004, 3.569870517292572, 2.2276841845402306], 'label': 'Sm', 'properties': {'magmom': -0.0, 'charge': 9.128, 'forces': [0.00010597, 6.472e-05, 0.00085095]}}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.22216705, 0.72218424, 0.44431134], 'xyz': [-0.00021256452599716091, 3.5703336168886555, 2.228746191677814], 'label': 'Y', 'properties': {'magmom': -0.0, 'charge': 9.072, 'forces': [-0.00010142, -0.00035213, -0.00317658]}}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.72217077, 0.22215968, 0.44433273], 'xyz': [3.5702694780605615, -0.00041394996200172507, 2.2287849007541904], 'label': 'Y', 'properties': {'magmom': -0.0, 'charge': 9.072, 'forces': [-0.00029934, -6.481e-05, -0.00330344]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.22214697, 0.22214413, 0.44438634], 'xyz': [-0.00043027161363440314, -0.0004415565991988668, 2.229288416044845], 'label': 'Mg', 'properties': {'magmom': -0.0, 'charge': 6.299, 'forces': [0.00097393, 0.00098859, 0.00349179]}}]}
|
0.024586
| -1.770662
|
agm004850542
|
Sm4SiAsS2
|
['Sm', 'Si', 'As', 'S']
| 10
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.13277987, -2.05e-06, -1.25e-06], [4.342e-05, 7.12681101, -0.13278096], [3.894e-05, 2.51765494, 6.71001258]], 'pbc': [True, True, True], 'a': 4.1327798700006975, 'b': 7.128047836363125, 'c': 7.166788347801335, 'alpha': 70.50083825712433, 'beta': 89.99971489852845, 'gamma': 89.99967907972159, 'volume': 199.0152055932017}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [3e-06, 0.748501, 0.74714167], 'xyz': [7.39919496598e-05, 7.21547008414521, 4.913943323397498], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 8.967, 'forces': [1e-08, 0.00185711, -0.000573]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.999996, 0.2515005, 0.25285683], 'xyz': [4.13278410527719, 2.4290007295909453, 1.6632767824134413], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 8.967, 'forces': [-1e-08, -0.00185711, 0.000573]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.500002, 0.74851096, 0.25296454], 'xyz': [2.0664405513448103, 5.971372549605396, 1.5980066168520917], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 8.979, 'forces': [-0.0, 0.00067117, -0.00211486]}}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.499997, 0.25149004, 0.74703446], 'xyz': [2.066417545879799, 3.6730959595527226, 4.979216910355618], 'label': 'Sm', 'properties': {'magmom': 0.0, 'charge': 8.979, 'forces': [0.0, -0.00067117, 0.00211486]}}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [5e-07, 0.499994, 0.5000045], 'xyz': [4.3246304645e-05, 4.822201543580145, 3.2886468017417445], 'label': 'Si', 'properties': {'magmom': 0.0, 'charge': 1.743, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.499999, 0.5000015, 0.9999995], 'xyz': [2.06644645226579, 6.081068851391095, 6.64361792082352], 'label': 'As', 'properties': {'magmom': -0.0, 'charge': 2.894, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.0, 1e-06, 0.999999], 'xyz': [3.894000448e-05, 2.5176595491560696, 6.71000573720646], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.742, 'forces': [-0.0, 0.0, -0.0]}}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.5, 1e-06, 0.499999], 'xyz': [2.06640940500448, 1.25883105415607, 3.35499882220646], 'label': 'S', 'properties': {'magmom': -0.0, 'charge': 3.754, 'forces': [-0.0, -0.0, -0.0]}}]}
|
0.042097
| -2.56104
|
agm005023604
|
CsTbZnO3
|
['Cs', 'Tb', 'Zn', 'O']
| 11
| 2.59
| 2.5698
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.60143307, 0.0, 0.0], [0.0, 8.23965762, -0.31622631], [0.0, -2.51110498, 8.14740864]], 'pbc': [True, True, True], 'a': 3.60143307, 'b': 8.245723544599361, 'c': 8.525603542725138, 'alpha': 109.32762260821482, 'beta': 90.0, 'gamma': 90.0, 'volume': 238.91107548183723}, 'sites': [{'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.25, 0.21285183, 0.22853424], 'xyz': [0.9003582675, 1.179952734825929, 1.7946524927341863], 'label': 'Cs', 'properties': {'magmom': 0.0, 'charge': 6.588, 'forces': [0.0, 0.00040183, -0.00420981]}}, {'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.75, 0.78714817, 0.77146576], 'xyz': [2.7010748025, 4.54859990517407, 6.036529837265814], 'label': 'Cs', 'properties': {'magmom': 0.0, 'charge': 6.588, 'forces': [0.0, -0.00040183, 0.00420981]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.25, 0.65797898, 0.14119324], 'xyz': [0.9003582675, 5.066970468250492, 0.9422887585826298], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 8.169, 'forces': [0.0, 0.00079672, 0.00161006]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.75, 0.34202102, 0.85880676], 'xyz': [2.7010748025, 0.6615821717495076, 6.88889357141737], 'label': 'Tb', 'properties': {'magmom': -0.0, 'charge': 8.169, 'forces': [0.0, -0.00079672, -0.00161006]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.25, 0.07717613, 0.61749637], 'xyz': [0.9003582675, -0.9146933222023121, 5.006590137296656], 'label': 'Zn', 'properties': {'magmom': -0.0, 'charge': 10.864, 'forces': [0.0, -0.00018423, 0.00141705]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.75, 0.92282387, 0.38250363], 'xyz': [2.7010748025, 6.643245962202311, 2.8245921927033435], 'label': 'Zn', 'properties': {'magmom': -0.0, 'charge': 10.864, 'forces': [0.0, 0.00018423, -0.00141705]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.75, 0.84242353, 0.1430993], 'xyz': [2.7010748025, 6.581944093367285, 0.8994919888488779], 'label': 'O', 'properties': {'magmom': -0.0, 'charge': 4.978, 'forces': [0.0, -7.423e-05, -0.00336752]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.25, 0.15757647, 0.8569007], 'xyz': [0.9003582675, -0.8533914533672844, 6.931690341151122], 'label': 'O', 'properties': {'magmom': -0.0, 'charge': 4.978, 'forces': [0.0, 7.423e-05, 0.00336752]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.25, 0.83869656, 0.44551727], 'xyz': [0.9003582675, 5.791831866098782, 3.3645933364887193], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 4.95, 'forces': [0.0, -1.97e-06, -0.00195174]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.75, 0.16130344, 0.55448273], 'xyz': [2.7010748025, -0.06327922609878267, 4.466588993511281], 'label': 'O', 'properties': {'magmom': 0.0, 'charge': 4.95, 'forces': [0.0, 1.97e-06, 0.00195174]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.75, 0.47681768, 0.13181539], 'xyz': [2.7010748025, 3.5978121480930794, 0.9231715518818088], 'label': 'O', 'properties': {'magmom': -0.0, 'charge': 5.002, 'forces': [0.0, -0.00522029, 0.0010697]}}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.25, 0.52318232, 0.86818461], 'xyz': [0.9003582675, 2.13074049190692, 6.908010778118191], 'label': 'O', 'properties': {'magmom': -0.0, 'charge': 5.002, 'forces': [0.0, 0.00522029, -0.0010697]}}]}
|
0.011957
| -0.20689
|
agm005724617
|
ErSc2Co
|
['Er', 'Sc', 'Co']
| 62
| 0.0131
| 0
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.93256662, 0.0, 0.0], [0.0, 6.61164566, 0.0], [0.0, 0.0, 8.8382737]], 'pbc': [True, True, True], 'a': 5.93256662, 'b': 6.61164566, 'c': 8.8382737, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 346.6726981365961}, 'sites': [{'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.62968582, 0.53628731, 0.25], 'xyz': [3.7356530768193283, 3.545741665674574, 2.209568425], 'label': 'Er', 'properties': {'magmom': -0.0, 'charge': 8.374, 'forces': [-0.00052616, 0.00257645, 0.0]}}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.87031418, 0.03628731, 0.25], 'xyz': [5.163196853180672, 0.23991883567457462, 2.209568425], 'label': 'Er', 'properties': {'magmom': -0.0, 'charge': 8.374, 'forces': [0.00052616, 0.00257645, -0.0]}}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.37031418, 0.46371269, 0.75], 'xyz': [2.1969135431806714, 3.065903994325425, 6.628705275], 'label': 'Er', 'properties': {'magmom': -0.0, 'charge': 8.374, 'forces': [0.00052616, -0.00257645, -0.0]}}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.12968582, 0.96371269, 0.75], 'xyz': [0.7693697668193284, 6.3717268243254255, 6.628705275], 'label': 'Er', 'properties': {'magmom': -0.0, 'charge': 8.374, 'forces': [-0.00052616, -0.00257645, 0.0]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.17339796, 0.67285171, 0.0658435], 'xyz': [1.0286949494720952, 4.448657088245079, 0.58194287436595], 'label': 'Sc', 'properties': {'magmom': -0.0, 'charge': 9.429, 'forces': [-0.00151599, 0.00166015, 0.00198454]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.32660204, 0.17285171, 0.4341565], 'xyz': [1.9375883605279047, 1.1428342582450786, 3.83719397563405], 'label': 'Sc', 'properties': {'magmom': -0.0, 'charge': 9.429, 'forces': [0.00151599, 0.00166015, -0.00198454]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.82660204, 0.32714829, 0.5658435], 'xyz': [4.903871670527905, 2.1629885717549215, 5.001079724365951], 'label': 'Sc', 'properties': {'magmom': -0.0, 'charge': 9.429, 'forces': [0.00151599, -0.00166015, 0.00198454]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.67339796, 0.82714829, 0.9341565], 'xyz': [3.994978259472095, 5.468811401754921, 8.25633082563405], 'label': 'Sc', 'properties': {'magmom': -0.0, 'charge': 9.429, 'forces': [-0.00151599, -0.00166015, -0.00198454]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.82660204, 0.32714829, 0.9341565], 'xyz': [4.903871670527905, 2.1629885717549215, 8.25633082563405], 'label': 'Sc', 'properties': {'magmom': -0.0, 'charge': 9.429, 'forces': [0.00151599, -0.00166015, -0.00198454]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.67339796, 0.82714829, 0.5658435], 'xyz': [3.994978259472095, 5.468811401754921, 5.001079724365951], 'label': 'Sc', 'properties': {'magmom': -0.0, 'charge': 9.429, 'forces': [-0.00151599, -0.00166015, 0.00198454]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.17339796, 0.67285171, 0.4341565], 'xyz': [1.0286949494720952, 4.448657088245079, 3.83719397563405], 'label': 'Sc', 'properties': {'magmom': -0.0, 'charge': 9.429, 'forces': [-0.00151599, 0.00166015, -0.00198454]}}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.32660204, 0.17285171, 0.0658435], 'xyz': [1.9375883605279047, 1.1428342582450786, 0.58194287436595], 'label': 'Sc', 'properties': {'magmom': -0.0, 'charge': 9.429, 'forces': [0.00151599, 0.00166015, 0.00198454]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.06510702, 0.39043015, 0.25], 'xyz': [0.3862517335796724, 2.5813858067806486, 2.209568425], 'label': 'Co', 'properties': {'magmom': 0.0, 'charge': 8.293, 'forces': [-0.00077426, 0.00192985, 0.0]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.43489298, 0.89043015, 0.25], 'xyz': [2.5800315764203274, 5.887208636780649, 2.209568425], 'label': 'Co', 'properties': {'magmom': 0.0, 'charge': 8.293, 'forces': [0.00077426, 0.00192985, 0.0]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.93489298, 0.60956985, 0.75], 'xyz': [5.546314886420328, 4.03025985321935, 6.628705275], 'label': 'Co', 'properties': {'magmom': 0.0, 'charge': 8.293, 'forces': [0.00077426, -0.00192985, 0.0]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.56510702, 0.10956985, 0.75], 'xyz': [3.352535043579673, 0.724437023219351, 6.628705275], 'label': 'Co', 'properties': {'magmom': 0.0, 'charge': 8.293, 'forces': [-0.00077426, -0.00192985, 0.0]}}]}
|
0.085803
| -0.316412
|
agm002249162
|
ThAl5Fe
|
['Fe', 'Th', 'Al']
| 123
| 0
| 0
| 7
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.29404901, 0.0, 0.0], [0.0, 4.29404901, 0.0], [0.0, 0.0, 7.10312734]], 'pbc': [True, True, True], 'a': 4.29404901, 'b': 4.29404901, 'c': 7.10312734, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 130.9735485667406}, 'sites': [{'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 3.55156367], 'label': 'Fe', 'properties': {'magmom': -0.0, 'charge': 12.938, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Th', 'properties': {'magmom': 0.0, 'charge': 9.551, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.5, 0.0, 0.68015813], 'xyz': [2.147024505, 0.0, 4.831249808726275], 'label': 'Al', 'properties': {'magmom': -0.0, 'charge': 0.786, 'forces': [-0.0, -0.0, -0.04289676]}}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.0, 0.5, 0.68015813], 'xyz': [0.0, 2.147024505, 4.831249808726275], 'label': 'Al', 'properties': {'magmom': 0.0, 'charge': 0.801, 'forces': [0.0, -0.0, -0.04289676]}}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.147024505, 2.147024505, 0.0], 'label': 'Al', 'properties': {'magmom': -0.0, 'charge': 0.805, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.0, 0.5, 0.31984187], 'xyz': [0.0, 2.147024505, 2.271877531273726], 'label': 'Al', 'properties': {'magmom': 0.0, 'charge': 0.801, 'forces': [0.0, 0.0, 0.04289676]}}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.5, 0.0, 0.31984187], 'xyz': [2.147024505, 0.0, 2.271877531273726], 'label': 'Al', 'properties': {'magmom': -0.0, 'charge': 0.786, 'forces': [-0.0, -0.0, 0.04289676]}}]}
|
0.08175
| -0.67859
|
agm004777621
|
BaCu(BiSe2)2
|
['Ba', 'Cu', 'Bi', 'Se']
| 63
| 0
| 0
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.54713819, 0.0, 0.0], [-2.2735691, 6.81483294, 0.0], [0.0, 0.0, 14.61272808]], 'pbc': [True, True, True], 'a': 4.54713819, 'b': 7.184084106730923, 'c': 14.61272808, 'alpha': 90.0, 'beta': 90.0, 'gamma': 108.4497641685326, 'volume': 452.8190295302837}, 'sites': [{'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.12074336, 0.24148673, 0.75], 'xyz': [-2.3943124705105845e-08, 1.645691722176886, 10.959546060000001], 'label': 'Ba', 'properties': {'magmom': 0.0, 'charge': 7.854, 'forces': [0.0, -0.00523106, 0.0]}}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.87925664, 0.75851327, 0.25], 'xyz': [2.273569113943125, 5.169141217823114, 3.65318202], 'label': 'Ba', 'properties': {'magmom': 0.0, 'charge': 7.854, 'forces': [-0.0, 0.00523106, 0.0]}}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.85771954, 0.71543908, 0.75], 'xyz': [2.2735690914228046, 4.875597808947295, 10.959546060000001], 'label': 'Cu', 'properties': {'magmom': 0.0, 'charge': 15.339, 'forces': [-0.0, 0.01468678, 0.0]}}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.14228046, 0.28456092, 0.25], 'xyz': [-1.42280454085153e-09, 1.9392351310527047, 3.65318202], 'label': 'Cu', 'properties': {'magmom': 0.0, 'charge': 15.339, 'forces': [0.0, -0.01468678, 0.0]}}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.37212091, 0.74424182, 0.5524908], 'xyz': [-3.721209118623392e-09, 5.071883670261551, 8.073397827101664], 'label': 'Bi', 'properties': {'magmom': -0.0, 'charge': 3.459, 'forces': [-0.0, 0.00142117, -0.00356389]}}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.62787909, 0.25575818, 0.0524908], 'xyz': [2.273569093721209, 1.7429492697384492, 0.7670337871016639], 'label': 'Bi', 'properties': {'magmom': -0.0, 'charge': 3.459, 'forces': [0.0, -0.00142117, -0.00356389]}}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.62787909, 0.25575818, 0.4475092], 'xyz': [2.273569093721209, 1.7429492697384492, 6.539330252898336], 'label': 'Bi', 'properties': {'magmom': -0.0, 'charge': 3.459, 'forces': [0.0, -0.00142117, 0.00356389]}}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.37212091, 0.74424182, 0.9475092], 'xyz': [-3.721209118623392e-09, 5.071883670261551, 13.845694292898337], 'label': 'Bi', 'properties': {'magmom': -0.0, 'charge': 3.459, 'forces': [-0.0, 0.00142117, 0.00356389]}}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.26354053, 0.52708107, 0.11748866], 'xyz': [-2.5371096334936283e-08, 3.591969437886446, 1.7168298410635727], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.827, 'forces': [0.0, -0.00051026, 0.0003088]}}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.73645947, 0.47291893, 0.61748866], 'xyz': [2.273569115371096, 3.222863502113554, 9.023193881063573], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.827, 'forces': [-0.0, 0.00051026, 0.0003088]}}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.73645947, 0.47291893, 0.88251134], 'xyz': [2.273569115371096, 3.222863502113554, 12.895898238936427], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.827, 'forces': [-0.0, 0.00051026, -0.0003088]}}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.26354053, 0.52708107, 0.38251134], 'xyz': [-2.5371096334936283e-08, 3.591969437886446, 5.589534198936427], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.827, 'forces': [0.0, -0.00051026, -0.0003088]}}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 7.30636404], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.791, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.791, 'forces': [0.0, 0.0, 0.0]}}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.43863397, 0.87726795, 0.75], 'xyz': [-2.7122030843429457e-08, 5.978434522866273, 10.959546060000001], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.825, 'forces': [-0.0, 0.00034019, 0.0]}}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.56136603, 0.12273205, 0.25], 'xyz': [2.2735691171220305, 0.8363984171337269, 3.65318202], 'label': 'Se', 'properties': {'magmom': 0.0, 'charge': 3.825, 'forces': [0.0, -0.00034019, 0.0]}}]}
|
0.023939
| -1.278429
|
agm002339781
|
Tb4GeTe3
|
['Ge', 'Te', 'Tb']
| 139
| 0.0941
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.11689767, 3.08e-06, 0.00012471], [3.08e-06, 6.11690424, 9.298e-05], [3.05858248, 3.05855318, 6.15952107]], 'pbc': [True, True, True], 'a': 6.116897671272056, 'b': 6.116904240707447, 'c': 7.526577851429228, 'alpha': 66.02238567137921, 'beta': 66.02187536291785, 'gamma': 89.99994228276422, 'volume': 230.4635074991616}, 'sites': [{'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.00262415, 0.00244585, 0.99730251], 'xyz': [3.0663836488999734, 3.065263801700268, 6.142906378181765], 'label': 'Ge', 'properties': {'magmom': -0.0, 'charge': 12.391, 'forces': [0.00082528, 0.00089955, -0.00142499]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.50266331, 0.5024906, 0.99725542], 'xyz': [6.124929533101577, 6.123847166016375, 6.142725180379078], 'label': 'Te', 'properties': {'magmom': -0.0, 'charge': 3.515, 'forces': [2.984e-05, 6.948e-05, 0.00102387]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.75267362, 0.25253567, 0.49723204], 'xyz': [6.124853496296989, 3.0655494659488776, 3.06282857375283], 'label': 'Te', 'properties': {'magmom': -0.0, 'charge': 3.535, 'forces': [-0.00020058, -0.00025454, 0.00039858]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.25267884, 0.75250025, 0.49723185], 'xyz': [3.066437550263061, 6.12378280409167, 3.062811535801461], 'label': 'Te', 'properties': {'magmom': -0.0, 'charge': 3.535, 'forces': [-0.00011733, -0.00015999, 0.00040814]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.23451729, 0.23434193, 0.5335381], 'xyz': [3.066389271621347, 3.0653025199461945, 3.2863902043616546], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.8, 'forces': [-1.15e-06, 4.965e-05, 0.00330611]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.77075134, 0.77060925, 0.46109433], 'xyz': [6.124904488637206, 6.124026891923817, 2.8402880125402095], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.8, 'forces': [-0.00023618, -0.00036644, -0.00450409]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.00267678, 0.50248728, 0.99723054], 'xyz': [3.066486995170864, 6.123749221132667, 6.142509577866006], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.734, 'forces': [-0.00022963, -8.556e-05, 0.0004081]}}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.50265967, 0.00250217, 0.9972312], 'xyz': [6.1248316487620285, 3.0653917404292006, 6.142529507400597], 'label': 'Tb', 'properties': {'magmom': 0.0, 'charge': 7.734, 'forces': [-7.025e-05, -0.00015214, 0.00038428]}}]}
|
0.029561
| -0.582662
|
agm003455604
|
Ac4HIr2
|
['Ac', 'H', 'Ir']
| 166
| 0
| 0
| 7
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.35493636, 0.0, -0.0], [2.17746818, 3.77148552, -0.0], [2.17746818, 1.25716184, 13.51408999]], 'pbc': [True, True, True], 'a': 4.35493636, 'b': 4.354936360325164, 'c': 13.745997665672832, 'alpha': 80.88553008578056, 'beta': 80.88553008600934, 'gamma': 60.00000000246993, 'volume': 221.96324436034425}, 'sites': [{'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.11896422, 0.11896422, 0.64310733], 'xyz': [2.1774681582253184, 1.2571618274283816, 8.691010330848627], 'label': 'Ac', 'properties': {'magmom': -0.0, 'charge': 8.365, 'forces': [0.0, 0.0, 0.00412721]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.29314628, 0.29314628, 0.12056216], 'xyz': [2.17747035746818, 1.2571630971618402, 1.6292878796287784], 'label': 'Ac', 'properties': {'magmom': -0.0, 'charge': 8.347, 'forces': [-0.0, -0.0, -0.00607268]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.70685372, 0.70685372, 0.87943784], 'xyz': [6.53240236253182, 3.77148426283816, 11.884802110371222], 'label': 'Ac', 'properties': {'magmom': -0.0, 'charge': 8.347, 'forces': [0.0, 0.0, 0.00607268]}}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.88103578, 0.88103578, 0.35689267], 'xyz': [6.5324045617746815, 3.771485532571619, 4.823079659151373], 'label': 'Ac', 'properties': {'magmom': -0.0, 'charge': 8.365, 'forces': [-0.0, -0.0, -0.00412721]}}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'H', 'properties': {'magmom': 0.0, 'charge': 0.481, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.41378834, 0.41378834, 0.75863597], 'xyz': [4.354938515693497, 2.5143249245902215, 10.252274768230942], 'label': 'Ir', 'properties': {'magmom': 0.0, 'charge': 8.432, 'forces': [0.0, 0.0, 0.00377462]}}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.58621166, 0.58621166, 0.24136403], 'xyz': [4.3549342043065025, 2.514322435409779, 3.26181522176906], 'label': 'Ir', 'properties': {'magmom': 0.0, 'charge': 8.432, 'forces': [-0.0, -0.0, -0.00377462]}}]}
|
0.049469
| -0.34411
|
agm003342922
|
Mg3(Zn2Rh)2
|
['Mg', 'Zn', 'Rh']
| 12
| 0.0791
| 0
| 9
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.91933393, 0.0, -0.0], [-1.95966697, 4.40739211, 1.0654423], [-0.0, 1.17731646, 8.28865787]], 'pbc': [True, True, True], 'a': 3.91933393, 'b': 4.939693020748205, 'c': 8.371853040569922, 'alpha': 70.18279402419637, 'beta': 90.0, 'gamma': 113.37318765522159, 'volume': 138.26235301060504}, 'sites': [{'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.32129029, 0.64258059, 0.57028236], 'xyz': [-2.2809572675086542e-08, 3.5035074316807906, 5.41150791308113], 'label': 'Mg', 'properties': {'magmom': -0.0, 'charge': 6.332, 'forces': [-0.0, 0.00474662, 0.0005732]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'label': 'Mg', 'properties': {'magmom': -0.0, 'charge': 6.342, 'forces': [-0.0, -0.0, 0.0]}}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.67870971, 0.35741941, 0.42971764], 'xyz': [1.9596669828095725, 2.0812011383192095, 3.9425922569188696], 'label': 'Mg', 'properties': {'magmom': -0.0, 'charge': 6.332, 'forces': [0.0, -0.00474662, -0.0005732]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.66931746, 0.33863493, 0.10729861], 'xyz': [1.959666943710156, 1.6188213383405228, 1.2501574468960996], 'label': 'Zn', 'properties': {'magmom': 0.0, 'charge': 10.799, 'forces': [-0.0, 0.00463704, 0.00369249]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.98941006, 0.97882012, 0.6761397], 'xyz': [1.9596669601058996, 5.110074472066715, 6.6471670055635155], 'label': 'Zn', 'properties': {'magmom': 0.0, 'charge': 10.784, 'forces': [0.0, -0.00480168, -4.895e-05]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.01058994, 0.02117988, 0.3238603], 'xyz': [-1.058994003599878e-10, 0.47463409793328476, 2.7069331644364847], 'label': 'Zn', 'properties': {'magmom': 0.0, 'charge': 10.784, 'forces': [-0.0, 0.00480168, 4.895e-05]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.33068254, 0.66136507, 0.89270139], 'xyz': [1.628984436230496e-08, 3.965887231659477, 8.1039427231039], 'label': 'Zn', 'properties': {'magmom': 0.0, 'charge': 10.799, 'forces': [0.0, -0.00463704, -0.00369249]}}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.34680013, 0.69360126, 0.21520463], 'xyz': [-1.9631349712501134e-06, 3.3103366739772686, 2.522749671847236], 'label': 'Rh', 'properties': {'magmom': -0.0, 'charge': 13.393, 'forces': [-0.0, 0.00110107, -0.00349255]}}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.65319987, 0.30639874, 0.78479537], 'xyz': [1.9596689231349713, 2.2743718960227315, 6.831350498152763], 'label': 'Rh', 'properties': {'magmom': -0.0, 'charge': 13.393, 'forces': [0.0, -0.00110107, 0.00349255]}}]}
|
0.045249
| -0.305527
|
agm002263578
|
U(Co3As2)2
|
['Co', 'As', 'U']
| 187
| 0
| 0
| 11
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.66663532, 0.0, 0.0], [0.0, 6.81995495, -1.404e-05], [0.0, -3.41009524, 5.90866321]], 'pbc': [True, True, True], 'a': 3.66663532, 'b': 6.819954950014451, 'c': 6.822100151352087, 'alpha': 119.99085856466233, 'beta': 90.0, 'gamma': 90.0, 'volume': 147.75355660429264}, 'sites': [{'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.5, 0.79938636, 0.59896414], 'xyz': [1.83331766, 3.409254200099788, 3.539066154742795], 'label': 'Co', 'properties': {'magmom': -0.239, 'charge': 8.413, 'forces': [0.0, 0.00562665, -0.0113521]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.5, 0.79967687, 0.20028533], 'xyz': [1.83331766, 4.770768177482177, 1.1834073334104545], 'label': 'Co', 'properties': {'magmom': 0.489, 'charge': 8.414, 'forces': [0.0, 0.00345216, -0.00588674]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.0, 0.46613883, 0.53381518], 'xyz': [0.0, 1.3586852166879653, 3.1541275704163545], 'label': 'Co', 'properties': {'magmom': -0.433, 'charge': 8.319, 'forces': [0.0, 0.00286578, -0.0025063]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.0, 0.0675579, 0.5337456], 'xyz': [0.0, -1.359381495414339, 3.15372204170646], 'label': 'Co', 'properties': {'magmom': 0.235, 'charge': 8.326, 'forces': [0.0, -0.02356324, 0.00390556]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.0, 0.46621742, 0.93239297], 'xyz': [0.0, 3.297249876599295e-05, 5.509189493409058], 'label': 'Co', 'properties': {'magmom': 0.109, 'charge': 8.327, 'forces': [0.0, -0.01299748, 0.0122678]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.5, 0.40085842, 0.20053185], 'xyz': [1.83331766, 2.050003658574785, 1.184869536476022], 'label': 'Co', 'properties': {'magmom': -0.403, 'charge': 8.41, 'forces': [0.0, 0.01131705, 8.029e-05]}}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.5, 0.19086003, 0.38235065], 'xyz': [1.83331766, -0.002195325220257338, 2.2591785392997656], 'label': 'As', 'properties': {'magmom': 0.002, 'charge': 2.881, 'forces': [0.0, -0.01069857, 0.01662788]}}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.5, 0.61779607, 0.80921326], 'xyz': [1.83331766, 1.453847079616164, 4.781359944549342], 'label': 'As', 'properties': {'magmom': 0.003, 'charge': 2.881, 'forces': [0.0, -0.01868433, 0.00557246]}}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.0, 0.66666602, 0.33331189], 'xyz': [0.0, 3.410006933571395, 1.9694183419076463], 'label': 'As', 'properties': {'magmom': -0.0, 'charge': 2.881, 'forces': [0.0, 0.00294119, 0.00272401]}}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.5, 0.19139573, 0.80865573], 'xyz': [1.83331766, -1.4522827994493621, 4.778071674210645], 'label': 'As', 'properties': {'magmom': -0.005, 'charge': 2.879, 'forces': [0.0, 0.03261097, -0.01550909]}}, {'species': [{'element': 'U', 'occu': 1}], 'abc': [0.0, 0.00011002, 6.772e-05], 'xyz': [0.0, 0.0005193997939461999, 0.0004001331279004], 'label': 'U', 'properties': {'magmom': 0.011, 'charge': 11.872, 'forces': [0.0, 0.00712981, -0.00592378]}}]}
|
0.039582
| -0.228078
|
agm003527531
|
Tm8Zn2Ru
|
['Tm', 'Zn', 'Ru']
| 12
| 0.0322
| 0
| 11
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.1050133, -0.0, 0.0], [-0.0, 6.69565781, 0.0479389], [-2.55250665, -2.81411784, 8.06127072]], 'pbc': [True, True, True], 'a': 5.1050133, 'b': 6.695829421867556, 'c': 8.911713361460286, 'alpha': 108.01663096415598, 'beta': 106.64383951233907, 'gamma': 90.0, 'volume': 276.23439318829816}, 'sites': [{'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.40832709, 0.56648305, 0.81665417], 'xyz': [2.5525066504883398e-08, 1.4948155890577275, 6.610426923272547], 'label': 'Tm', 'properties': {'magmom': -0.0, 'charge': 8.296, 'forces': [0.0, 0.00020611, -0.0003995]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.66013682, 0.9652794, 0.32027464], 'xyz': [2.55250409749335, 5.561889975318536, 2.6280950104192007], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.347, 'forces': [-0.0, 0.00043515, 0.0017378]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.80267002, 0.69535986, 0.60534005], 'xyz': [2.5525066244749333, 2.9523934433980146, 4.913144807500889], 'label': 'Tm', 'properties': {'magmom': -0.0, 'charge': 8.182, 'forces': [0.0, 0.0012227, -0.00364347]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.97407368, 0.2107476, 0.94814635], 'xyz': [2.5525092280317168, -1.257101744587128, 7.653367417651512], 'label': 'Tm', 'properties': {'magmom': -0.0, 'charge': 8.31, 'forces': [0.0, 0.00035519, -0.00175005]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.19732998, 0.30464014, 0.39465995], 'xyz': [2.5525066504883398e-08, 0.9291465266019854, 3.1960648124991096], 'label': 'Tm', 'properties': {'magmom': -0.0, 'charge': 8.182, 'forces': [-0.0, -0.0012227, 0.00364347]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.33986318, 0.0347206, 0.67972536], 'xyz': [2.5525066500442506e-06, -1.6803500053185365, 5.481114609580798], 'label': 'Tm', 'properties': {'magmom': 0.0, 'charge': 8.347, 'forces': [0.0, -0.00043515, -0.0017378]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.59167291, 0.43351695, 0.18334583], 'xyz': [2.5525066244749337, 2.3867243809422725, 1.4987826967274522], 'label': 'Tm', 'properties': {'magmom': -0.0, 'charge': 8.296, 'forces': [-0.0, -0.00020611, 0.0003995]}}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.02592732, 0.7892524, 0.05185465], 'xyz': [-2.5525066504883398e-08, 5.138638900469288, 0.455850263619208], 'label': 'Tm', 'properties': {'magmom': -0.0, 'charge': 8.31, 'forces': [-0.0, -0.00035519, 0.00175005]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.81694874, 0.28881547, 0.63389648], 'xyz': [2.5525092025066503, 0.14995016427311758, 5.123856629669848], 'label': 'Zn', 'properties': {'magmom': 0.0, 'charge': 10.811, 'forces': [-0.0, -0.00411046, 0.00448467]}}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.18305126, 0.71118453, 0.36610352], 'xyz': [-2.552506650155273e-06, 3.731589805726883, 2.9853529903301514], 'label': 'Zn', 'properties': {'magmom': 0.0, 'charge': 10.811, 'forces': [0.0, 0.00411046, -0.00448467]}}, {'species': [{'element': 'Ru', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.55250665, 0.0, 0.0], 'label': 'Ru', 'properties': {'magmom': -0.0, 'charge': 12.734, 'forces': [0.0, 0.0, 0.0]}}]}
|
0.06362
| -1.283255
|
agm005201643
|
CePmIN
|
['Ce', 'Pm', 'I', 'N']
| 160
| 0.0308
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.75191794, -0.0015263, -0.00027761], [-1.87645699, 3.25043569, 0.00018253], [-1.87553301, -1.08180402, 7.67933085]], 'pbc': [True, True, True], 'a': 3.751918260723819, 'b': 3.753188383689638, 'c': 7.978724604412007, 'alpha': 89.99153480127984, 'beta': 103.5965039742544, 'gamma': 120.02088987023019, 'volume': 93.62875711123067}, 'sites': [{'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.0812683, 0.93870242, 0.0353405], 'xyz': [-1.522804999155519, 3.0128363134822704, 0.2715401723643846], 'label': 'Ce', 'properties': {'magmom': 0.739, 'charge': 9.356, 'forces': [-0.00028456, 0.00019952, -0.00073755]}}, {'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.51851607, 0.15716987, 0.69090992], 'xyz': [0.3546828821359451, -0.23734998515085903, 5.30561060619721], 'label': 'Pm', 'properties': {'magmom': 0.035, 'charge': 9.115, 'forces': [0.00012661, -8.56e-06, 3.264e-05]}}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.97099704, 0.3834311, 0.369548], 'xyz': [2.230509773505028, 0.845057587330847, 2.8376817861462085], 'label': 'I', 'properties': {'magmom': -0.003, 'charge': 4.367, 'forces': [0.00027243, -0.00033265, -0.00085978]}}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.30711861, 0.55149661, 0.87386159], 'xyz': [-1.5215321044450265, 0.8467885279379761, 6.710687672195953], 'label': 'N', 'properties': {'magmom': -0.011, 'charge': 3.595, 'forces': [-0.00011448, 0.0001417, 0.00156469]}}]}
|
0.026245
| -1.405337
|
agm004603041
|
Pr6SnTe3P2
|
['Pr', 'Sn', 'Te', 'P']
| 12
| 0.0265
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.37860149, 0.0, -0.0], [0.0, 8.98978451, 0.2050232], [-2.18930074, -2.70861146, 9.35697535]], 'pbc': [True, True, True], 'a': 4.37860149, 'b': 8.992122110423889, 'c': 9.984117460843272, 'alpha': 104.46883534126819, 'beta': 102.666650194306, 'gamma': 90.0, 'volume': 370.7472233329424}, 'sites': [{'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.33277578, 0.88996383, 0.66555155], 'xyz': [2.522076547606389e-08, 6.197862497843509, 6.410012679815149], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.701, 'forces': [0.0, -0.00135009, 0.00340832]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.67530763, 0.56466192, 0.35061626], 'xyz': [2.1892985574523367, 4.12650576190452, 3.3964764958857354], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.704, 'forces': [0.0, 0.00219805, 0.00226501]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.66722422, 0.11003617, 0.33444845], 'xyz': [2.189300724779235, 0.08331055215648964, 3.151985870184852], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.701, 'forces': [-0.0, 0.00135009, -0.00340832]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.01068868, 0.25127856, 0.02137636], 'xyz': [2.189407626800033e-06, 2.2010398527140196, 0.251536008055318], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.759, 'forces': [0.0, 0.0010649, 0.00085863]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.98931132, 0.74872144, 0.97862364], 'xyz': [2.189298560592374, 4.08013319728598, 9.310462541944682], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.759, 'forces': [-0.0, -0.0010649, -0.00085863]}}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.32469237, 0.43533808, 0.64938374], 'xyz': [2.192547663648625e-06, 2.1546672880954807, 6.165522054114265], 'label': 'Pr', 'properties': {'magmom': -0.0, 'charge': 8.704, 'forces': [-0.0, -0.00219805, -0.00226501]}}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.189300745, 0.0, 0.0], 'label': 'Sn', 'properties': {'magmom': 0.0, 'charge': 12.511, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.189300745, 4.494892255, 0.1025116], 'label': 'Te', 'properties': {'magmom': -0.0, 'charge': 3.502, 'forces': [-0.0, -0.0, -0.0]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.83629676, 0.16848885, 0.67259353], 'xyz': [2.18930072646996, -0.3071160894421405, 6.3279852039708056], 'label': 'Te', 'properties': {'magmom': -0.0, 'charge': 3.476, 'forces': [-0.0, -0.00256172, -0.00342033]}}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.16370324, 0.83151115, 0.32740647], 'xyz': [2.353003980548607e-08, 6.588289139442139, 3.234013346029195], 'label': 'Te', 'properties': {'magmom': -0.0, 'charge': 3.476, 'forces': [0.0, 0.00256172, 0.00342033]}}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.83099762, 0.66327661, 0.66199524], 'xyz': [2.189300748309976, 4.169625900893861, 6.330260235564687], 'label': 'P', 'properties': {'magmom': 0.0, 'charge': 2.527, 'forces': [-0.0, -0.0028028, -0.00057858]}}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.16900238, 0.33672339, 0.33800476], 'xyz': [1.6900237875816515e-09, 2.111547149106139, 3.2317383144353147], 'label': 'P', 'properties': {'magmom': 0.0, 'charge': 2.527, 'forces': [0.0, 0.0028028, 0.00057858]}}]}
|
0.085926
| -0.515462
|
agm005672234
|
Nb2CoPt6
|
['Nb', 'Co', 'Pt']
| 12
| 0.0273
| 0
| 9
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.73401371, -0.0, -1.11662433], [-0.6092711, 5.92803456, -2.03741399], [-0.14345303, 0.10592145, 6.32191002]], 'pbc': [True, True, True], 'a': 3.897397629292643, 'b': 6.2979251174094895, 'c': 6.324424434394222, 'alpha': 107.78333115541678, 'beta': 107.9461327721542, 'gamma': 90.00000142154586, 'volume': 139.86608083473453}, 'sites': [{'species': [{'element': 'Nb', 'occu': 1}], 'abc': [0.94289289, 0.18272061, 0.88578677], 'xyz': [3.2823797951837377, 1.1769979099734982, 4.174729588213087], 'label': 'Nb', 'properties': {'magmom': -0.096, 'charge': 9.656, 'forces': [0.00126195, -0.00813342, 0.00422]}}, {'species': [{'element': 'Nb', 'occu': 1}], 'abc': [0.05710711, 0.81727939, 0.11421323], 'xyz': [-0.30109021518373774, 4.856958100026503, -1.006857888213088], 'label': 'Nb', 'properties': {'magmom': -0.096, 'charge': 9.656, 'forces': [-0.00126195, 0.00813342, -0.00422]}}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [1.562371305, 2.96401728, -1.57701916], 'label': 'Co', 'properties': {'magmom': 0.942, 'charge': 8.159, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.39766021, 0.83073085, 0.79532041], 'xyz': [0.864637254642702, 5.008842679899971, 2.891364347816007], 'label': 'Pt', 'properties': {'magmom': 0.032, 'charge': 8.791, 'forces': [7.097e-05, 0.00092562, 0.00023734]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.60233979, 0.16926915, 0.20467959], 'xyz': [2.1166523253572986, 1.0251133301000297, 0.27650735218399247], 'label': 'Pt', 'properties': {'magmom': 0.032, 'charge': 8.791, 'forces': [-7.097e-05, -0.00092562, -0.00023734]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.71694794, 0.83422574, 0.43389687], 'xyz': [2.1065799823491274, 4.991278003182436, 0.2428322634581539], 'label': 'Pt', 'properties': {'magmom': 0.026, 'charge': 8.778, 'forces': [0.00121523, 0.0033143, 0.00406376]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.16145156, 0.50431847, 0.32290311], 'xyz': [0.24927424004774731, 3.0238196850270325, 0.8335781603923118], 'label': 'Pt', 'properties': {'magmom': 0.017, 'charge': 8.738, 'forces': [0.00064661, -0.00409008, 0.00216228]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.28305206, 0.16577426, 0.56610313], 'xyz': [0.8747095976508727, 1.0426780068175643, 2.9250394365418453], 'label': 'Pt', 'properties': {'magmom': 0.026, 'charge': 8.778, 'forces': [-0.00121523, -0.0033143, -0.00406376]}}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.83854844, 0.49568153, 0.67709689], 'xyz': [2.7320153399522527, 3.0101363249729673, 2.334293539607687], 'label': 'Pt', 'properties': {'magmom': 0.017, 'charge': 8.738, 'forces': [-0.00064661, 0.00409008, -0.00216228]}}]}
|
0
| -0.333578
|
agm006078687
|
MgTa3Os4
|
['Mg', 'Os', 'Ta']
| 139
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.31722396, -0.0, -1.16536451], [-0.30951938, 4.31114069, -1.146651], [-0.41207524, -0.46992587, 7.05291893]], 'pbc': [True, True, True], 'a': 4.471744308652455, 'b': 4.471749636481258, 'c': 7.080558011899108, 'alpha': 108.38355345616044, 'beta': 108.4076709072076, 'gamma': 89.99999456358805, 'volume': 126.70396723624074}, 'sites': [{'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.15861198, 0.0, -0.582682255], 'label': 'Mg', 'properties': {'magmom': 0.0, 'charge': 6.375, 'forces': [-0.0, 0.0, 0.0]}}, {'species': [{'element': 'Os', 'occu': 1}], 'abc': [0.37540286, 0.37548635, 0.75080573], 'xyz': [1.1950894682109374, 1.2659514461533465, 4.42733897715912], 'label': 'Os', 'properties': {'magmom': -0.0, 'charge': 12.638, 'forces': [8.673e-05, -0.00093553, 0.00032132]}}, {'species': [{'element': 'Os', 'occu': 1}], 'abc': [0.62459714, 0.62451365, 0.24919427], 'xyz': [2.4005398717890625, 2.575263373846654, 0.3135644428408795], 'label': 'Os', 'properties': {'magmom': -0.0, 'charge': 12.638, 'forces': [-8.673e-05, 0.00093553, -0.00032132]}}, {'species': [{'element': 'Os', 'occu': 1}], 'abc': [0.12459704, 0.12453332, 0.24919408], 'xyz': [0.39668114011475764, 0.4197779182699412, 1.4695484196975641], 'label': 'Os', 'properties': {'magmom': -0.0, 'charge': 12.638, 'forces': [-9.059e-05, 0.00100196, -0.00033559]}}, {'species': [{'element': 'Os', 'occu': 1}], 'abc': [0.87540296, 0.87546668, 0.75080592], 'xyz': [3.1989481998852423, 3.4214369017300594, 3.271355000302436], 'label': 'Os', 'properties': {'magmom': -0.0, 'charge': 12.638, 'forces': [9.059e-05, -0.00100196, 0.00033559]}}, {'species': [{'element': 'Ta', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [-0.15475969, 2.155570345, -0.5733255], 'label': 'Ta', 'properties': {'magmom': -0.0, 'charge': 8.851, 'forces': [0.0, -0.0, 0.0]}}, {'species': [{'element': 'Ta', 'occu': 1}], 'abc': [0.74737706, 0.24734825, 0.49475412], 'xyz': [2.9461591508622837, 0.8338553448982082, 2.334871879120601], 'label': 'Ta', 'properties': {'magmom': 0.0, 'charge': 8.872, 'forces': [-4.979e-05, -0.00105177, -0.00018446]}}, {'species': [{'element': 'Ta', 'occu': 1}], 'abc': [0.25262294, 0.75265175, 0.50524588], 'xyz': [0.6494701891377161, 3.007359475101792, 2.406031540879399], 'label': 'Ta', 'properties': {'magmom': 0.0, 'charge': 8.872, 'forces': [4.979e-05, 0.00105177, 0.00018446]}}]}
|
End of preview. Expand
in Data Studio
Alex-20: contains ~1.3M general inorganic materials curated from the Alexandria database, with energy above the convex hull less than 0.1 eV/atom and no more than 20 atoms in unit cell.
- Downloads last month
- 12
Size of downloaded dataset files:
4.05 GB
Size of the auto-converted Parquet files:
1.5 GB
Number of rows:
1,339,618
Models trained or fine-tuned on zdcao/alex-20