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{
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{
"id": "mp-1187319",
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"structure_string": "Tb6 Sm2\n1.0\n3.628474 -6.284701 0.000000\n3.628474 6.284701 0.000000\n0.000000 0.000000 5.809869\nTb Sm\n6 2\ndirect\n0.165924 0.331847 0.250000 Tb\n0.668153 0.834076 0.250000 Tb\n0.165924 0.834076 0.250000 Tb\n0.834076 0.668153 0.750000 Tb\n0.331847 0.165924 0.750000 Tb\n0.834076 0.165924 0.750000 Tb\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
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{
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{
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"structure_string": "Tb12 Si4 Br12\n1.0\n-5.832973 5.832973 5.832973\n5.832973 -5.832973 5.832973\n5.832973 5.832973 -5.832973\nTb Si Br\n12 4 12\ndirect\n0.262581 0.012581 0.025163 Tb\n0.025163 0.262581 0.012581 Tb\n0.487419 0.750000 0.012581 Tb\n0.750000 0.237419 0.262581 Tb\n0.012581 0.025163 0.262581 Tb\n0.012581 0.487419 0.750000 Tb\n0.237419 0.262581 0.750000 Tb\n0.262581 0.750000 0.237419 Tb\n0.237419 0.474837 0.487419 Tb\n0.474837 0.487419 0.237419 Tb\n0.750000 0.012581 0.487419 Tb\n0.487419 0.237419 0.474837 Tb\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.754626 0.745374 0.250000 Br\n0.504626 0.250000 0.995374 Br\n0.250000 0.995374 0.504626 Br\n0.509251 0.504626 0.754626 Br\n0.995374 0.990749 0.745374 Br\n0.745374 0.995374 0.990749 Br\n0.504626 0.754626 0.509251 Br\n0.754626 0.509251 0.504626 Br\n0.995374 0.504626 0.250000 Br\n0.990749 0.745374 0.995374 Br\n0.250000 0.754626 0.745374 Br\n0.745374 0.250000 0.754626 Br\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Br-Si-Tb",
"density": 6.2299821658621335,
"density_atomic": 0.035271842094919646,
"volume": 793.834354458991,
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"formula_full": "Tb12 Si4 Br12",
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"updated_at": "2021-11-28T01:35:17.577000Z",
"spacegroup": 214
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{
"id": "mp-1197099",
"created_at": "2022-09-04T14:41:48.123813Z",
"structure_string": "Tb6 Si24 Ru8\n1.0\n4.072086 -9.266529 0.000000\n4.072086 9.266529 0.000000\n0.000000 0.000000 8.145243\nTb Si Ru\n6 24 8\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.503624 0.003624 0.750000 Tb\n0.996376 0.496376 0.250000 Tb\n0.496376 0.996376 0.250000 Tb\n0.003624 0.503624 0.750000 Tb\n0.795359 0.204641 0.500000 Si\n0.295359 0.704641 0.000000 Si\n0.204641 0.795359 0.500000 Si\n0.704641 0.295359 0.000000 Si\n0.333306 0.333306 0.833355 Si\n0.666694 0.666694 0.166645 Si\n0.166694 0.166694 0.333355 Si\n0.833306 0.833306 0.666645 Si\n0.123224 0.888921 0.728522 Si\n0.111079 0.876776 0.271478 Si\n0.611079 0.376776 0.228522 Si\n0.623224 0.388921 0.771478 Si\n0.876776 0.111079 0.271478 Si\n0.888921 0.123224 0.728522 Si\n0.388921 0.623224 0.771478 Si\n0.376776 0.611079 0.228522 Si\n0.346175 0.111928 0.506972 Si\n0.888072 0.653825 0.493028 Si\n0.388072 0.153825 0.006972 Si\n0.846175 0.611928 0.993028 Si\n0.653825 0.888072 0.493028 Si\n0.111928 0.346175 0.506972 Si\n0.611928 0.846175 0.993028 Si\n0.153825 0.388072 0.006972 Si\n0.669117 0.330883 0.500000 Ru\n0.169117 0.830883 0.000000 Ru\n0.330883 0.669117 0.500000 Ru\n0.830883 0.169117 0.000000 Ru\n0.127234 0.127234 0.627144 Ru\n0.872766 0.872766 0.372856 Ru\n0.372766 0.372766 0.127144 Ru\n0.627234 0.627234 0.872856 Ru\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Ru-Si-Tb",
"density": 6.580934447595321,
"density_atomic": 0.061818081811443194,
"volume": 614.7068767987199,
"volume_molar": 9.741714047952287,
"formula_full": "Tb6 Si24 Ru8",
"formula_reduced": "Tb3(Si3Ru)4",
"formula_anonymous": "A3B4C12",
"energy": -255.02649414000004,
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"updated_at": "2021-11-28T01:35:24.981000Z",
"spacegroup": 64
},
{
"id": "mp-1217636",
"created_at": "2022-09-04T14:42:39.411071Z",
"structure_string": "Tb3 Si3 Ni1\n1.0\n-1.967553 2.077022 8.730318\n1.967553 -2.077022 8.730318\n1.967553 2.077022 -8.730318\nTb Si Ni\n3 3 1\ndirect\n0.815002 0.315002 0.500000 Tb\n0.181784 0.681784 0.500000 Tb\n0.000733 0.000733 0.000000 Tb\n0.637716 0.137716 0.500000 Si\n0.356497 0.856497 0.500000 Si\n0.440679 0.440679 0.000000 Si\n0.567590 0.567590 0.000000 Ni\n",
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"updated_at": "2021-11-28T01:35:51.324000Z",
"spacegroup": 44
},
{
"id": "mp-560853",
"created_at": "2022-09-04T14:40:14.102850Z",
"structure_string": "Tb6 Si4 S16 I2\n1.0\n3.842292 7.885292 0.000000\n-3.842292 7.885292 0.000000\n0.000000 1.688794 10.561311\nTb Si S I\n6 4 16 2\ndirect\n0.327824 0.075545 0.319109 Tb\n0.924455 0.672176 0.180891 Tb\n0.672176 0.924455 0.680891 Tb\n0.611686 0.388314 0.250000 Tb\n0.075545 0.327824 0.819109 Tb\n0.388314 0.611686 0.750000 Tb\n0.620276 0.696322 0.974547 Si\n0.696322 0.620276 0.474547 Si\n0.303678 0.379724 0.525453 Si\n0.379724 0.303678 0.025453 Si\n0.149284 0.285058 0.087170 S\n0.550160 0.744766 0.170460 S\n0.714942 0.850716 0.412830 S\n0.255234 0.449840 0.329540 S\n0.449840 0.255234 0.829540 S\n0.269284 0.595311 0.034883 S\n0.744766 0.550160 0.670460 S\n0.895022 0.391796 0.354105 S\n0.391796 0.895022 0.854105 S\n0.404689 0.730716 0.465117 S\n0.595311 0.269284 0.534883 S\n0.850716 0.714942 0.912830 S\n0.608204 0.104978 0.145895 S\n0.285058 0.149284 0.587170 S\n0.730716 0.404689 0.965117 S\n0.104978 0.608204 0.645895 S\n0.017817 0.982183 0.250000 I\n0.982183 0.017817 0.750000 I\n",
"nsites": 28,
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"elements": [
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"S",
"I"
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"density": 4.755483753730457,
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"volume": 639.9646333712919,
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"formula_full": "Tb6 Si4 S16 I2",
"formula_reduced": "Tb3Si2S8I",
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"updated_at": "2021-11-28T01:34:49.977000Z",
"spacegroup": 15
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{
"id": "mp-1190904",
"created_at": "2022-09-04T14:47:13.521011Z",
"structure_string": "Tb12 Si8 Ni4\n1.0\n4.140624 0.000000 0.000000\n0.000000 11.247947 0.000000\n0.000000 0.000000 11.333192\nTb Si Ni\n12 8 4\ndirect\n0.250000 0.060114 0.881472 Tb\n0.250000 0.439886 0.381472 Tb\n0.750000 0.939886 0.118528 Tb\n0.750000 0.560114 0.618528 Tb\n0.250000 0.124716 0.557719 Tb\n0.250000 0.375284 0.057719 Tb\n0.750000 0.875284 0.442281 Tb\n0.750000 0.624716 0.942281 Tb\n0.250000 0.802591 0.713851 Tb\n0.250000 0.697409 0.213851 Tb\n0.750000 0.197409 0.286149 Tb\n0.750000 0.302591 0.786149 Tb\n0.250000 0.814478 0.974043 Si\n0.250000 0.685522 0.474043 Si\n0.750000 0.185522 0.025957 Si\n0.750000 0.314478 0.525957 Si\n0.250000 0.494921 0.803285 Si\n0.250000 0.005079 0.303285 Si\n0.750000 0.505079 0.196715 Si\n0.750000 0.994921 0.696715 Si\n0.250000 0.366852 0.628766 Ni\n0.250000 0.133148 0.128766 Ni\n0.750000 0.633148 0.371234 Ni\n0.750000 0.866852 0.871234 Ni\n",
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"formula_full": "Tb12 Si8 Ni4",
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{
"id": "mp-555097",
"created_at": "2022-09-04T14:41:02.562464Z",
"structure_string": "Tb6 Si4 Cl10 O12\n1.0\n5.236048 5.345569 0.000000\n-5.236048 5.345569 0.000000\n0.000000 2.685302 11.463258\nTb Si Cl O\n6 4 10 12\ndirect\n0.416046 0.918168 0.330400 Tb\n0.583954 0.081832 0.669600 Tb\n0.000000 0.500000 0.000000 Tb\n0.918168 0.416046 0.330400 Tb\n0.500000 0.000000 0.000000 Tb\n0.081832 0.583954 0.669600 Tb\n0.182070 0.890201 0.855928 Si\n0.817930 0.109799 0.144072 Si\n0.890201 0.182070 0.855928 Si\n0.109799 0.817930 0.144072 Si\n0.219346 0.219346 0.338729 Cl\n0.314141 0.314141 0.998235 Cl\n0.780654 0.780654 0.661271 Cl\n0.672571 0.116309 0.420854 Cl\n0.380838 0.380838 0.645966 Cl\n0.327429 0.883691 0.579146 Cl\n0.116309 0.672571 0.420854 Cl\n0.685859 0.685859 0.001765 Cl\n0.619162 0.619162 0.354034 Cl\n0.883691 0.327429 0.579146 Cl\n0.306856 0.868765 0.171929 O\n0.693144 0.131235 0.828071 O\n0.131235 0.693144 0.828071 O\n0.952378 0.952378 0.193400 O\n0.956433 0.392569 0.827981 O\n0.868765 0.306856 0.171929 O\n0.392569 0.956433 0.827981 O\n0.143892 0.856108 0.000000 O\n0.043567 0.607431 0.172019 O\n0.607431 0.043567 0.172019 O\n0.047622 0.047622 0.806600 O\n0.856108 0.143892 0.000000 O\n",
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"elements": [
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"volume": 641.7052931681286,
"volume_molar": 12.076373755923555,
"formula_full": "Tb6 Si4 Cl10 O12",
"formula_reduced": "Tb3Si2Cl5O6",
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{
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"structure_string": "Tb6 Si2\n1.0\n3.361733 -5.822692 0.000000\n3.361733 5.822692 0.000000\n0.000000 0.000000 5.101080\nTb Si\n6 2\ndirect\n0.177555 0.355110 0.250000 Tb\n0.644890 0.822445 0.250000 Tb\n0.177555 0.822445 0.250000 Tb\n0.822445 0.644890 0.750000 Tb\n0.355110 0.177555 0.750000 Tb\n0.822445 0.177555 0.750000 Tb\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
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{
"id": "mp-568808",
"created_at": "2022-09-04T14:46:25.092948Z",
"structure_string": "Tb6 Se8\n1.0\n-4.361862 4.361862 4.361862\n4.361862 -4.361862 4.361862\n4.361862 4.361862 -4.361862\nTb Se\n6 8\ndirect\n0.750000 0.875000 0.125000 Tb\n0.375000 0.250000 0.625000 Tb\n0.250000 0.625000 0.375000 Tb\n0.875000 0.125000 0.750000 Tb\n0.625000 0.375000 0.250000 Tb\n0.125000 0.750000 0.875000 Tb\n0.644787 0.644787 0.644787 Se\n0.855213 0.500000 0.000000 Se\n0.500000 0.000000 0.855213 Se\n0.355213 0.500000 0.000000 Se\n0.000000 0.855213 0.500000 Se\n0.000000 0.355213 0.500000 Se\n0.500000 0.000000 0.355213 Se\n0.144787 0.144787 0.144787 Se\n",
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{
"id": "mp-1104046",
"created_at": "2022-09-04T14:47:29.500565Z",
"structure_string": "Tb6 Se4 N2 O2\n1.0\n1.969517 7.802259 0.000000\n-1.969517 7.802259 0.000000\n0.000000 1.253564 9.684667\nTb Se N O\n6 4 2 2\ndirect\n0.391438 0.391438 0.945823 Tb\n0.608562 0.608562 0.054177 Tb\n0.043891 0.043891 0.739431 Tb\n0.956109 0.956109 0.260569 Tb\n0.197653 0.197653 0.325125 Tb\n0.802347 0.802347 0.674875 Tb\n0.212074 0.212074 0.849901 Se\n0.787926 0.787926 0.150099 Se\n0.371035 0.371035 0.473653 Se\n0.628965 0.628965 0.526347 Se\n0.098102 0.098102 0.187122 N\n0.901898 0.901898 0.812878 N\n0.535807 0.535807 0.860224 O\n0.464193 0.464193 0.139776 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Tb",
"Se",
"N",
"O"
],
"chemical_system": "N-O-Se-Tb",
"density": 7.416711603147342,
"density_atomic": 0.04703631075383095,
"volume": 297.642391072513,
"volume_molar": 12.803174108440292,
"formula_full": "Tb6 Se4 N2 O2",
"formula_reduced": "Tb3Se2NO",
"formula_anonymous": "ABC2D3",
"energy": -104.2483922,
"energy_per_atom": -7.446313728571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.2643922,
"band_gap": 2.0437,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.663000Z",
"spacegroup": 12
},
{
"id": "mp-558490",
"created_at": "2022-09-04T14:41:37.111783Z",
"structure_string": "Tb12 Se8 Cl4 O32\n1.0\n5.428564 0.000000 0.000000\n0.000000 10.917103 0.000000\n0.000000 0.000000 15.307733\nTb Se Cl O\n12 8 4 32\ndirect\n0.480926 0.635727 0.424977 Tb\n0.029582 0.356574 0.750000 Tb\n0.980926 0.864273 0.075023 Tb\n0.970418 0.643426 0.250000 Tb\n0.470418 0.856574 0.250000 Tb\n0.529582 0.143426 0.750000 Tb\n0.519074 0.364273 0.924977 Tb\n0.019074 0.135727 0.924977 Tb\n0.519074 0.364273 0.575023 Tb\n0.980926 0.864273 0.424977 Tb\n0.019074 0.135727 0.575023 Tb\n0.480926 0.635727 0.075023 Tb\n0.049607 0.375126 0.099794 Se\n0.950393 0.624874 0.599794 Se\n0.549607 0.124874 0.099794 Se\n0.450393 0.875126 0.900206 Se\n0.450393 0.875126 0.599794 Se\n0.950393 0.624874 0.900206 Se\n0.549607 0.124874 0.400206 Se\n0.049607 0.375126 0.400206 Se\n0.582847 0.492765 0.750000 Cl\n0.417153 0.507235 0.250000 Cl\n0.082847 0.007235 0.750000 Cl\n0.917153 0.992765 0.250000 Cl\n0.192771 0.941227 0.951231 O\n0.116770 0.498898 0.631032 O\n0.385963 0.184263 0.011167 O\n0.226429 0.750492 0.157383 O\n0.383230 0.998898 0.131032 O\n0.883230 0.501102 0.131032 O\n0.885963 0.315737 0.488833 O\n0.114037 0.684263 0.988833 O\n0.614037 0.815737 0.511167 O\n0.273571 0.250492 0.657383 O\n0.807229 0.058773 0.048769 O\n0.273571 0.250492 0.842617 O\n0.773571 0.249508 0.657383 O\n0.726429 0.749508 0.342617 O\n0.692771 0.558773 0.951231 O\n0.616770 0.001102 0.868968 O\n0.616770 0.001102 0.631032 O\n0.773571 0.249508 0.842617 O\n0.226429 0.750492 0.342617 O\n0.614037 0.815737 0.988833 O\n0.192771 0.941227 0.548769 O\n0.692771 0.558773 0.548769 O\n0.726429 0.749508 0.157383 O\n0.383230 0.998898 0.368968 O\n0.116770 0.498898 0.868968 O\n0.807229 0.058773 0.451231 O\n0.307229 0.441227 0.451231 O\n0.885963 0.315737 0.011167 O\n0.883230 0.501102 0.368968 O\n0.114037 0.684263 0.511167 O\n0.307229 0.441227 0.048769 O\n0.385963 0.184263 0.488833 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Tb",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Se-Tb",
"density": 5.843690810579337,
"density_atomic": 0.06172836562306147,
"volume": 907.2004326496962,
"volume_molar": 9.75587268383816,
"formula_full": "Tb12 Se8 Cl4 O32",
"formula_reduced": "Tb3Se2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -407.00409067,
"energy_per_atom": -7.267930190535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.56409067,
"band_gap": 4.0157,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.807000Z",
"spacegroup": 62
}
]
}