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{
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{
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{
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"structure_string": "Gd6 Al4 Ni12\n1.0\n-4.482662 4.482662 4.482662\n4.482662 -4.482662 4.482662\n4.482662 4.482662 -4.482662\nGd Al Ni\n6 4 12\ndirect\n0.292420 0.292420 0.000000 Gd\n0.000000 0.292420 0.292420 Gd\n0.000000 0.707580 0.707580 Gd\n0.707580 0.000000 0.707580 Gd\n0.707580 0.707580 0.000000 Gd\n0.292420 0.000000 0.292420 Gd\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.333570 0.666430 0.000000 Ni\n0.000000 0.666430 0.333570 Ni\n0.333570 0.000000 0.666430 Ni\n0.666430 0.000000 0.333570 Ni\n0.666430 0.332861 0.666430 Ni\n0.666430 0.333570 0.000000 Ni\n0.333570 0.667139 0.333570 Ni\n0.000000 0.333570 0.666430 Ni\n0.333570 0.333570 0.667139 Ni\n0.667139 0.333570 0.333570 Ni\n0.666430 0.666430 0.332861 Ni\n0.332861 0.666430 0.666430 Ni\n",
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"formula_full": "Gd6 Al4 Ni12",
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"spacegroup": 229
},
{
"id": "mp-1101090",
"created_at": "2022-09-04T14:42:19.350825Z",
"structure_string": "Gd3 Al3 Ni3\n1.0\n0.000000 0.000000 -3.839511\n-3.548035 -6.145378 0.000000\n-3.546982 6.144770 0.000000\nGd Al Ni\n3 3 3\ndirect\n0.500000 0.580563 0.000000 Gd\n0.500000 0.419284 0.419025 Gd\n0.500000 0.000258 0.580975 Gd\n0.000000 0.232285 0.000000 Al\n0.000000 0.767436 0.767335 Al\n0.000000 0.000101 0.232665 Al\n0.500000 0.000693 0.000000 Ni\n0.000000 0.332090 0.664900 Ni\n0.000000 0.667190 0.335100 Ni\n",
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"formula_full": "Gd3 Al3 Ni3",
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"updated_at": "2021-11-28T01:35:48.765000Z",
"spacegroup": 189
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{
"id": "mp-1220286",
"created_at": "2022-09-04T14:47:21.595092Z",
"structure_string": "Nd3 Gd1 Al4 O12\n1.0\n7.548968 0.000000 0.000000\n0.000000 5.324204 0.000000\n0.000000 0.008283 5.361874\nNd Gd Al O\n3 1 4 12\ndirect\n0.000000 0.512146 0.493228 Nd\n0.000000 0.011929 0.005782 Nd\n0.500000 0.488156 0.505454 Nd\n0.500000 0.986268 0.992704 Gd\n0.250934 0.000094 0.499485 Al\n0.748852 0.499941 0.000490 Al\n0.749066 0.000094 0.499485 Al\n0.251148 0.499941 0.000490 Al\n0.215595 0.761766 0.239340 O\n0.784883 0.262755 0.262139 O\n0.711935 0.235228 0.763792 O\n0.287030 0.739988 0.740791 O\n0.288065 0.235228 0.763792 O\n0.712970 0.739988 0.740791 O\n0.784405 0.761766 0.239340 O\n0.215117 0.262755 0.262139 O\n0.000000 0.997912 0.564790 O\n0.000000 0.497545 0.934392 O\n0.500000 0.002235 0.426484 O\n0.500000 0.504267 0.065092 O\n",
"nsites": 20,
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"elements": [
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"O"
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"chemical_system": "Al-Gd-Nd-O",
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"formula_full": "Nd3 Gd1 Al4 O12",
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"energy": -176.1922742,
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"spacegroup": 6
},
{
"id": "mp-1069273",
"created_at": "2022-09-04T14:47:01.150990Z",
"structure_string": "Gd3 Al1 N1\n1.0\n5.482043 0.000000 0.000000\n0.000000 5.482043 0.000000\n0.000000 0.000000 5.482043\nGd Al N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"elements": [
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"N"
],
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"density": 5.167940339844754,
"density_atomic": 0.03034888158679108,
"volume": 164.75071694820474,
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"formula_full": "Gd3 Al1 N1",
"formula_reduced": "Gd3AlN",
"formula_anonymous": "ABC3",
"energy": -49.08001023,
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},
{
"id": "mp-1191013",
"created_at": "2022-09-04T14:44:21.967259Z",
"structure_string": "Gd6 Mn2 Al2 S14\n1.0\n4.920927 -8.523295 0.000000\n4.920927 8.523295 0.000000\n0.000000 0.000000 6.103137\nGd Mn Al S\n6 2 2 14\ndirect\n0.765121 0.142637 0.237742 Gd\n0.377516 0.234879 0.237742 Gd\n0.857363 0.622484 0.237742 Gd\n0.234879 0.857363 0.737742 Gd\n0.622484 0.765121 0.737742 Gd\n0.142637 0.377516 0.737742 Gd\n0.000000 0.000000 0.033623 Mn\n0.000000 0.000000 0.533623 Mn\n0.666667 0.333333 0.661380 Al\n0.333333 0.666667 0.161380 Al\n0.853855 0.095661 0.805231 S\n0.241806 0.146145 0.805231 S\n0.904339 0.758194 0.805231 S\n0.146145 0.904339 0.305231 S\n0.758194 0.853855 0.305231 S\n0.095661 0.241806 0.305231 S\n0.903279 0.420853 0.504289 S\n0.517574 0.096721 0.504289 S\n0.579147 0.482426 0.504289 S\n0.096721 0.579147 0.004289 S\n0.482426 0.903279 0.004289 S\n0.420853 0.517574 0.004289 S\n0.666667 0.333333 0.028269 S\n0.333333 0.666667 0.528269 S\n",
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"formula_full": "Gd6 Mn2 Al2 S14",
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"updated_at": "2021-11-28T01:36:20.358000Z",
"spacegroup": 173
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{
"id": "mp-1190789",
"created_at": "2022-09-04T14:41:14.366331Z",
"structure_string": "Gd6 Mg2 Al2 S14\n1.0\n4.887382 -8.465194 0.000000\n4.887382 8.465194 0.000000\n0.000000 0.000000 6.183274\nGd Mg Al S\n6 2 2 14\ndirect\n0.619848 0.845191 0.267150 Gd\n0.154809 0.774657 0.267150 Gd\n0.225343 0.380152 0.267150 Gd\n0.380152 0.154809 0.767150 Gd\n0.845191 0.225343 0.767150 Gd\n0.774657 0.619848 0.767150 Gd\n0.000000 0.000000 0.449562 Mg\n0.000000 0.000000 0.949562 Mg\n0.333333 0.666667 0.846083 Al\n0.666667 0.333333 0.346083 Al\n0.756727 0.894825 0.687528 S\n0.105175 0.861902 0.687528 S\n0.138098 0.243273 0.687528 S\n0.243273 0.105175 0.187528 S\n0.894825 0.138098 0.187528 S\n0.861902 0.756727 0.187528 S\n0.477192 0.569851 0.998017 S\n0.430149 0.907341 0.998017 S\n0.092659 0.522808 0.998017 S\n0.522808 0.430149 0.498017 S\n0.569851 0.092659 0.498017 S\n0.907341 0.477192 0.498017 S\n0.333333 0.666667 0.482293 S\n0.666667 0.333333 0.982293 S\n",
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},
{
"id": "mp-1225213",
"created_at": "2022-09-04T14:43:07.242375Z",
"structure_string": "Gd16 Mg2 Al2 Ni4\n1.0\n-6.816833 -0.040778 -6.813300\n6.819353 -6.821908 -0.043326\n-6.813448 -6.816058 -0.044078\nGd Mg Al Ni\n16 2 2 4\ndirect\n0.693005 0.347956 0.957449 Gd\n0.305760 0.348127 0.345677 Gd\n0.301790 0.954746 0.347253 Gd\n0.698084 0.351210 0.348368 Gd\n0.379544 0.190362 0.810847 Gd\n0.998870 0.810039 0.809998 Gd\n0.001866 0.187029 0.813459 Gd\n0.620164 0.809211 0.187850 Gd\n0.000844 0.189755 0.189899 Gd\n0.001188 0.807047 0.193291 Gd\n0.128799 0.563773 0.939719 Gd\n0.495922 0.931415 0.940489 Gd\n0.499522 0.564572 0.937280 Gd\n0.869292 0.930738 0.565597 Gd\n0.503153 0.563708 0.565668 Gd\n0.499042 0.934259 0.565498 Gd\n0.845613 0.271912 0.574476 Mg\n0.154396 0.580758 0.573405 Mg\n0.155241 0.580992 0.263085 Al\n0.846175 0.582418 0.572008 Al\n0.284409 0.141154 0.573307 Ni\n0.715919 0.142529 0.142096 Ni\n0.718208 0.574608 0.141369 Ni\n0.283194 0.141682 0.141912 Ni\n",
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"elements": [
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"formula_full": "Gd16 Mg2 Al2 Ni4",
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{
"id": "mp-1185278",
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"structure_string": "Gd1 Mg16 Al12\n1.0\n5.276954 -7.593893 0.000000\n5.276954 7.593893 0.000000\n-5.651171 0.000000 7.319680\nGd Mg Al\n1 16 12\ndirect\n0.375243 0.375243 0.375243 Gd\n0.655057 0.994807 0.994807 Mg\n0.997006 0.997006 0.997006 Mg\n0.715255 0.315133 0.315133 Mg\n0.280848 0.611358 0.611358 Mg\n0.001636 0.688844 0.393977 Mg\n0.393977 0.001636 0.688844 Mg\n0.611358 0.611358 0.280848 Mg\n0.994807 0.994807 0.655057 Mg\n0.688844 0.393977 0.001636 Mg\n0.315133 0.715255 0.315133 Mg\n0.315133 0.315133 0.715255 Mg\n0.688844 0.001636 0.393977 Mg\n0.994807 0.655057 0.994807 Mg\n0.611358 0.280848 0.611358 Mg\n0.393977 0.688844 0.001636 Mg\n0.001636 0.393977 0.688844 Mg\n0.810168 0.629838 0.629838 Al\n0.173516 0.811026 0.811026 Al\n0.002543 0.363176 0.184116 Al\n0.629838 0.810168 0.629838 Al\n0.363176 0.184116 0.002543 Al\n0.811026 0.173516 0.811026 Al\n0.184116 0.363176 0.002543 Al\n0.184116 0.002543 0.363176 Al\n0.811026 0.811026 0.173516 Al\n0.363176 0.002543 0.184116 Al\n0.629838 0.629838 0.810168 Al\n0.002543 0.184116 0.363176 Al\n",
"nsites": 29,
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"elements": [
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"formula_full": "Gd1 Mg16 Al12",
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"spacegroup": 160
},
{
"id": "mp-1184333",
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"structure_string": "Gd2 Mg1 Al1\n1.0\n0.000000 3.715579 3.715579\n3.715579 0.000000 3.715579\n3.715579 3.715579 0.000000\nGd Mg Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.58793974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.8679922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.828000Z",
"spacegroup": 225
},
{
"id": "mp-1224606",
"created_at": "2022-09-04T14:47:20.914717Z",
"structure_string": "Gd1 Lu1 Al4\n1.0\n0.000000 3.914336 3.914336\n3.914336 0.000000 3.914336\n3.914336 3.914336 0.000000\nGd Lu Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Lu\n0.625039 0.625039 0.124884 Al\n0.625039 0.124884 0.625039 Al\n0.124884 0.625039 0.625039 Al\n0.625039 0.625039 0.625039 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Lu",
"Al"
],
"chemical_system": "Al-Gd-Lu",
"density": 6.09310619419708,
"density_atomic": 0.050020375615906505,
"volume": 119.95111844166154,
"volume_molar": 12.03937532625196,
"formula_full": "Gd1 Lu1 Al4",
"formula_reduced": "GdLuAl4",
"formula_anonymous": "ABC4",
"energy": -36.57554551,
"energy_per_atom": -6.095924251666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.57554551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6624833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.711000Z",
"spacegroup": 216
}
]
}