CIF stringlengths 763 1.71k | n_tokens int64 242 1.01k | material_id stringlengths 4 18 | MACE_embds listlengths 1 144 | condition_vector listlengths 1 3.09k |
|---|---|---|---|---|
data_[Sm1Er1Ni2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2474]
_cell_length_b [4.... | 438 | alex<agm004742589> | [
[
0.260009765625,
0.01000213623046875,
-0.029998779296875,
-0.1400146484375,
-0.01000213623046875,
-0.029998779296875,
0.7001953125,
-0.029998779296875,
0.029998779296875,
0.01000213623046875,
-0.330078125,
0.22998046875,
0.239990234375,
-0.07000732421875,
... | [
[
0.8743,
0.0357
],
[
1.7082,
0.1898
],
[
1.7487,
0.0042
],
[
1.9189,
0.0038
],
[
2.4445,
1
],
[
2.623,
0.0084
],
[
2.9586,
0.5075
],
[
3.0851,
0.009
],
[
3.1302,
0.0177
],
[
3.4163,
0.0289
],
[
... |
data_[Li4B8P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0546]
_cell_length_b [9.7817]
... | 504 | alex<agm004975382> | [
[
0.1199951171875,
-0.08001708984375,
0.01000213623046875,
-0.2900390625,
0.07000732421875,
-0.300048828125,
0.469970703125,
0.1600341796875,
-0.0999755859375,
-0.1600341796875,
-0.449951171875,
0.280029296875,
0.2900390625,
-0.1300048828125,
-0.1700439453... | [
[
1.0034,
0.003
],
[
1.2847,
0.0233
],
[
1.5189,
1
],
[
1.5416,
0.0152
],
[
1.9934,
0.0217
],
[
2.0067,
0.5966
],
[
2.0747,
0.3877
],
[
2.0755,
0.1132
],
[
2.0863,
0.1264
],
[
2.2392,
0.0346
],
[
... |
data_[Sm1Ho2Bi1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8964]
_cell_length_b [4.8... | 435 | alex<agm005013621> | [
[
0.08001708984375,
0.040008544921875,
-0.029998779296875,
-0.1199951171875,
-0.029998779296875,
-0.0200042724609375,
0.409912109375,
0.040008544921875,
0.040008544921875,
0.0999755859375,
-0.239990234375,
0.199951171875,
0.22998046875,
-0.09002685546875,
... | [
[
1.2832,
0.0067
],
[
1.7841,
0.0172
],
[
1.8148,
0.0032
],
[
2.1977,
1
],
[
2.479,
0.1922
],
[
2.5665,
0.3488
],
[
3.1257,
0.0077
],
[
3.5682,
0.2599
],
[
3.6295,
0.1231
],
[
4.1377,
0.1531
],
[
... |
data_[Ce1Zn1Ag1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1705]
_cell_length_b [4.170... | 469 | mp-1226468 | [
[
0.7998046875,
-0.1700439453125,
-0.0999755859375,
-0.04998779296875,
0.029998779296875,
-0.07000732421875,
1.240234375,
-0.0999755859375,
0.1700439453125,
0.08001708984375,
-0.25,
0.27001953125,
0.330078125,
-0.04998779296875,
-0.199951171875,
-0.290... | [
[
0.932,
0.0396
],
[
1.7396,
0.023
],
[
1.864,
0.016
],
[
1.9736,
1
],
[
2.5497,
0.655
],
[
2.796,
0.1159
],
[
3.0131,
0.4953
],
[
3.154,
0.0106
],
[
3.293,
0.1334
],
[
3.4793,
0.0034
],
[
3.5... |
"data_[Ba8Ti8O24]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _a(...TRUNCATED) | 475 | alex<agm003129348> | [[0.260009765625,0.0200042724609375,-0.01000213623046875,-0.219970703125,0.1099853515625,0.040008544(...TRUNCATED) | [[0.8123,0.0424],[1.1378,0.003],[1.1597,0.3443],[1.211,0.0122],[1.42,0.0118],[1.5415,0.138],[1.6247,(...TRUNCATED) |
"data_[Pr1Sm2Tl3]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _a(...TRUNCATED) | 407 | alex<agm003415054> | [[0.449951171875,-0.0200042724609375,0.029998779296875,-0.07000732421875,-0.040008544921875,-0.04998(...TRUNCATED) | [[0.5296,0.0045],[1.5889,0.0132],[1.631,0.0254],[2.277,1.0],[2.3066,0.4858],[2.6736,0.0042],[2.8009,(...TRUNCATED) |
"data_[K2Cd3In4Ag1]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n (...TRUNCATED) | 537 | alex<agm004524175> | [[0.04998779296875,0.219970703125,0.05999755859375,-0.340087890625,0.04998779296875,-0.0400085449218(...TRUNCATED) | [[0.5002,0.0085],[1.0003,0.4606],[1.3789,0.5304],[1.8172,0.0151],[1.8848,0.0042],[1.9755,0.4186],[2.(...TRUNCATED) |
"data_[Pr2Al1Ag1]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _a(...TRUNCATED) | 372 | alex<agm001196704> | [[0.3798828125,-0.05999755859375,0.029998779296875,-0.09002685546875,-0.09002685546875,-0.0299987792(...TRUNCATED) | [[1.1728,0.1037],[1.6586,0.1306],[1.6755,0.0637],[2.0451,0.0554],[2.3456,0.4677],[2.3575,0.9223],[2.(...TRUNCATED) |
"data_[Nd2Dy4Er1Tm2]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n(...TRUNCATED) | 468 | alex<agm004569622> | [[0.239990234375,0.040008544921875,-0.01000213623046875,-0.08001708984375,-0.1500244140625,-0.049987(...TRUNCATED) | [[0.7817,0.0099],[1.2341,0.0104],[1.2468,0.0034],[1.6253,0.0084],[1.6616,0.0034],[1.6724,0.0842],[1.(...TRUNCATED) |
"data_[La12Tl6In3Hg3]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\(...TRUNCATED) | 475 | alex<agm004807067> | [[0.64013671875,-0.1300048828125,-0.04998779296875,-0.040008544921875,-0.0200042724609375,-0.1700439(...TRUNCATED) | [[0.6837,0.0253],[1.3142,0.0154],[1.3675,0.0046],[1.3722,0.0137],[1.5831,0.0399],[1.7245,0.0049],[2.(...TRUNCATED) |
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