Database stringclasses 1
value | Material ID stringlengths 7 7 | Reduced Formula stringlengths 1 20 | CIF stringlengths 758 2.1k | n_tokens int64 241 1.52k | MACE_embds listlengths 1 198 | condition_vector listlengths 6 2.43k |
|---|---|---|---|---|---|---|
COD | 1532947 | Rb2TbF6 | data_[Rb8Tb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.8298]
_cell_length_b [11.8385]
_cell_length_c [7.2013]
_ce... | 431 | [
[
0.029998779296875,
0.2900390625,
0.07000732421875,
-0.389892578125,
0.029998779296875,
0,
-0.029998779296875,
0.2099609375,
-0.199951171875,
-0.1199951171875,
-0.260009765625,
0.260009765625,
0.489990234375,
-0.27001953125,
-0.3701171875,
-0.27001953... | [
[
1.0615,
0.2386
],
[
1.0623,
0.4487
],
[
1.3609,
0.0468
],
[
1.3742,
0.2803
],
[
1.3886,
0.1699
],
[
1.7455,
0.0058
],
[
1.839,
0.9397
],
[
1.8404,
0.7061
],
[
2.0246,
0.5532
],
[
2.0262,
0.1045
],... |
COD | 9008377 | Mn4Be3Si3SO12 | data_[Mn8Be6Si6S2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_... | 495 | [
[
-0.1700439453125,
0.47998046875,
0.429931640625,
0.18994140625,
0.25,
0.1600341796875,
-0.04998779296875,
0.1800537109375,
-0.60009765625,
0.280029296875,
-0.08001708984375,
0.09002685546875,
0.389892578125,
-0.1300048828125,
0.05999755859375,
-0.419... | [
[
1.5344,
0.0228
],
[
1.7155,
0.0773
],
[
1.8792,
1
],
[
2.1699,
0.0305
],
[
2.426,
0.1393
],
[
2.6576,
0.0456
],
[
2.7661,
0.0215
],
[
2.8705,
0.201
],
[
3.0687,
0.0237
],
[
3.2549,
0.4675
],
[
... |
COD | 1530788 | CeNi5Sn | "data_[Ce4Ni20Sn4]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _(...TRUNCATED) | 495 | [[0.8701171875,-0.199951171875,-0.09002685546875,-0.1099853515625,0.08001708984375,-0.05999755859375(...TRUNCATED) | [[0.6369,0.0036],[1.4792,0.0057],[1.5131,0.0421],[1.6105,0.0379],[1.7609,0.0038],[1.9107,0.0158],[1.(...TRUNCATED) |
COD | 1007080 | KMg(PO3)3 | "data_[K2Mg2P6O18]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _(...TRUNCATED) | 465 | [[0.07000732421875,0.1800537109375,0.05999755859375,-0.31005859375,0.0200042724609375,-0.08001708984(...TRUNCATED) | [[1.0984,0.09],[1.286,0.3124],[1.6912,1.0],[1.9026,0.012],[2.0083,0.5853],[2.1969,0.3264],[2.2964,0.(...TRUNCATED) |
COD | 9003401 | LiAl(SiO3)2 | "data_[Li4Al4Si8O24]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n(...TRUNCATED) | 494 | [[0.1500244140625,-0.08001708984375,-0.01000213623046875,-0.280029296875,0.05999755859375,-0.2800292(...TRUNCATED) | [[1.018,0.0047],[1.4272,0.0975],[1.4519,0.5352],[1.466,0.0453],[1.8991,0.3312],[1.9874,0.348],[2.035(...TRUNCATED) |
COD | 2102997 | SrV3O7 | "data_[Sr2V6O14]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _at(...TRUNCATED) | 462 | [[0.260009765625,0.040008544921875,0.04998779296875,-0.25,0.219970703125,-0.0999755859375,0.68017578(...TRUNCATED) | [[1.1915,0.0112],[1.1923,0.2203],[1.3289,0.0458],[1.3329,0.0385],[1.6831,0.01],[1.6856,0.1231],[1.78(...TRUNCATED) |
COD | 1538001 | TaIr3 | "data_[Ta1Ir3]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _atom(...TRUNCATED) | 304 | [[1.330078125,-0.580078125,-0.219970703125,-0.05999755859375,0.0200042724609375,-0.22998046875,2.289(...TRUNCATED) | [[2.8005,1.0],[3.2338,0.49],[4.5732,0.3203],[5.3626,0.3897],[5.601,0.116],[6.4675,0.0708],[7.0478,0.(...TRUNCATED) |
COD | 1522133 | KZnPO4 | "data_[K4Zn4P4O16]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _(...TRUNCATED) | 521 | [[0.05999755859375,0.2099609375,0.08001708984375,-0.280029296875,0.05999755859375,-0.040008544921875(...TRUNCATED) | [[0.9939,0.402],[1.3591,0.2522],[1.3711,0.1423],[1.4394,0.3488],[1.5379,0.0699],[1.5485,0.0393],[1.5(...TRUNCATED) |
COD | 4331657 | Na5Hf2F13 | "data_[Na10Hf4F26]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _(...TRUNCATED) | 528 | [[0.01000213623046875,0.05999755859375,0.0200042724609375,-0.219970703125,0.040008544921875,-0.07000(...TRUNCATED) | [[1.09,0.2556],[1.2411,0.3573],[1.2628,1.0],[1.402,0.3283],[1.4328,0.2076],[1.5031,0.3916],[1.5052,0(...TRUNCATED) |
COD | 4502443 | CaCO3 | "data_[Ca6C6O18]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _at(...TRUNCATED) | 371 | [[0.300048828125,-0.08001708984375,-0.01000213623046875,-0.199951171875,0.1199951171875,-0.070007324(...TRUNCATED) | [[1.6349,0.0841],[2.077,1.0],[2.2186,0.0227],[2.5255,0.1414],[2.7584,0.2095],[3.0085,0.1569],[3.2699(...TRUNCATED) |
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