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{
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{
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{
"id": "mp-1186975",
"created_at": "2022-09-04T14:41:53.139200Z",
"structure_string": "Sc6 Te2\n1.0\n3.180850 -5.509394 0.000000\n3.180850 5.509394 0.000000\n0.000000 0.000000 5.104363\nSc Te\n6 2\ndirect\n0.167147 0.334294 0.250000 Sc\n0.665706 0.832853 0.250000 Sc\n0.167147 0.832853 0.250000 Sc\n0.832853 0.665706 0.750000 Sc\n0.334294 0.167147 0.750000 Sc\n0.832853 0.167147 0.750000 Sc\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n",
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{
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"created_at": "2022-09-04T14:41:53.153951Z",
"structure_string": "Ba6 Al10\n1.0\n3.039450 -5.264482 0.000000\n3.039450 5.264482 0.000000\n0.000000 0.000000 14.767534\nBa Al\n6 10\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.874480 Ba\n0.666667 0.333333 0.374480 Ba\n0.666667 0.333333 0.125520 Ba\n0.333333 0.666667 0.625520 Ba\n0.845523 0.691046 0.750000 Al\n0.154477 0.845523 0.250000 Al\n0.691046 0.845523 0.250000 Al\n0.308954 0.154477 0.750000 Al\n0.845523 0.154477 0.750000 Al\n0.154477 0.308954 0.250000 Al\n0.333333 0.666667 0.115676 Al\n0.666667 0.333333 0.615676 Al\n0.666667 0.333333 0.884324 Al\n0.333333 0.666667 0.384324 Al\n",
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{
"id": "mp-1018819",
"created_at": "2022-09-04T14:41:53.228693Z",
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{
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{
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"structure_string": "Ti4 Cr8\n1.0\n2.438393 -4.223421 0.000000\n2.438393 4.223421 0.000000\n0.000000 0.000000 7.867911\nTi Cr\n4 8\ndirect\n0.333333 0.666667 0.439473 Ti\n0.666667 0.333333 0.560527 Ti\n0.666667 0.333333 0.939473 Ti\n0.333333 0.666667 0.060527 Ti\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.829812 0.170188 0.250000 Cr\n0.829812 0.659625 0.250000 Cr\n0.340375 0.170188 0.250000 Cr\n0.170188 0.829812 0.750000 Cr\n0.170188 0.340375 0.750000 Cr\n0.659625 0.829812 0.750000 Cr\n",
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{
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"structure_string": "Ba6 Tm2\n1.0\n4.170704 -7.223872 0.000000\n4.170704 7.223872 0.000000\n0.000000 0.000000 6.728748\nBa Tm\n6 2\ndirect\n0.171449 0.342897 0.250000 Ba\n0.657103 0.828551 0.250000 Ba\n0.171449 0.828551 0.250000 Ba\n0.828551 0.657103 0.750000 Ba\n0.342897 0.171449 0.750000 Ba\n0.828551 0.171449 0.750000 Ba\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
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{
"id": "mp-567526",
"created_at": "2022-09-04T14:41:53.451830Z",
"structure_string": "Sr18 Mg72\n1.0\n5.231610 -9.061415 0.000000\n5.231610 9.061415 0.000000\n0.000000 0.000000 27.916522\nSr Mg\n18 72\ndirect\n0.135659 0.864341 0.061597 Sr\n0.864341 0.135659 0.938403 Sr\n0.940353 0.470176 0.250000 Sr\n0.135659 0.271318 0.061597 Sr\n0.470176 0.529824 0.750000 Sr\n0.864341 0.728682 0.938403 Sr\n0.864341 0.728682 0.561597 Sr\n0.529824 0.470176 0.250000 Sr\n0.728682 0.864341 0.061597 Sr\n0.135659 0.271318 0.438403 Sr\n0.271318 0.135659 0.938403 Sr\n0.728682 0.864341 0.438403 Sr\n0.135659 0.864341 0.438403 Sr\n0.529824 0.059647 0.250000 Sr\n0.864341 0.135659 0.561597 Sr\n0.271318 0.135659 0.561597 Sr\n0.470176 0.940353 0.750000 Sr\n0.059647 0.529824 0.750000 Sr\n0.000000 0.000000 0.341551 Mg\n0.832267 0.664534 0.346608 Mg\n0.233873 0.766127 0.945402 Mg\n0.832267 0.664534 0.153392 Mg\n0.647788 0.823894 0.188078 Mg\n0.333333 0.666667 0.851585 Mg\n0.666667 0.333333 0.351585 Mg\n0.176106 0.823894 0.188078 Mg\n0.000000 0.000000 0.658449 Mg\n0.832267 0.167733 0.346608 Mg\n0.766127 0.233873 0.445402 Mg\n0.511518 0.488482 0.881404 Mg\n0.532255 0.766127 0.554598 Mg\n0.823894 0.176106 0.688078 Mg\n0.766127 0.532255 0.054598 Mg\n0.167733 0.335466 0.653392 Mg\n0.167733 0.335466 0.846608 Mg\n0.335466 0.167733 0.153392 Mg\n0.023037 0.511518 0.381404 Mg\n0.176106 0.352212 0.311922 Mg\n0.532255 0.766127 0.945402 Mg\n0.333333 0.666667 0.648415 Mg\n0.333333 0.666667 0.045967 Mg\n0.000000 0.000000 0.841551 Mg\n0.500000 0.000000 0.500000 Mg\n0.901005 0.802010 0.250000 Mg\n0.335466 0.167733 0.346608 Mg\n0.511518 0.023037 0.618596 Mg\n0.766127 0.532255 0.445402 Mg\n0.511518 0.488482 0.618596 Mg\n0.233873 0.766127 0.554598 Mg\n0.666667 0.333333 0.148415 Mg\n0.766127 0.233873 0.054598 Mg\n0.233873 0.467745 0.945402 Mg\n0.352212 0.176106 0.688078 Mg\n0.000000 0.000000 0.158449 Mg\n0.000000 0.500000 0.500000 Mg\n0.802010 0.901005 0.750000 Mg\n0.666667 0.333333 0.954033 Mg\n0.976963 0.488482 0.881404 Mg\n0.467745 0.233873 0.054598 Mg\n0.976963 0.488482 0.618596 Mg\n0.488482 0.976963 0.381404 Mg\n0.167733 0.832267 0.846608 Mg\n0.488482 0.511518 0.118596 Mg\n0.823894 0.176106 0.811922 Mg\n0.823894 0.647788 0.688078 Mg\n0.176106 0.352212 0.188078 Mg\n0.500000 0.500000 0.500000 Mg\n0.664534 0.832267 0.846608 Mg\n0.488482 0.976963 0.118596 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.098995 0.901005 0.750000 Mg\n0.333333 0.666667 0.454033 Mg\n0.664534 0.832267 0.653392 Mg\n0.197990 0.098995 0.250000 Mg\n0.901005 0.098995 0.250000 Mg\n0.023037 0.511518 0.118596 Mg\n0.823894 0.647788 0.811922 Mg\n0.167733 0.832267 0.653392 Mg\n0.832267 0.167733 0.153392 Mg\n0.647788 0.823894 0.311922 Mg\n0.500000 0.000000 0.000000 Mg\n0.098995 0.197990 0.750000 Mg\n0.511518 0.023037 0.881404 Mg\n0.176106 0.823894 0.311922 Mg\n0.666667 0.333333 0.545967 Mg\n0.467745 0.233873 0.445402 Mg\n0.488482 0.511518 0.381404 Mg\n0.352212 0.176106 0.811922 Mg\n0.233873 0.467745 0.554598 Mg\n",
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{
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"structure_string": "Sr4 Ga4 Sn4\n1.0\n2.316614 -4.012494 0.000000\n2.316614 4.012494 0.000000\n0.000000 0.000000 18.797509\nSr Ga Sn\n4 4 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.750000 Sr\n0.666667 0.333333 0.838453 Ga\n0.333333 0.666667 0.338453 Ga\n0.666667 0.333333 0.661547 Ga\n0.333333 0.666667 0.161547 Ga\n0.333333 0.666667 0.616047 Sn\n0.666667 0.333333 0.116047 Sn\n0.666667 0.333333 0.383953 Sn\n0.333333 0.666667 0.883953 Sn\n",
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{
"id": "mp-569630",
"created_at": "2022-09-04T14:41:53.628107Z",
"structure_string": "Nd4 Os8\n1.0\n2.688713 -4.656988 0.000000\n2.688713 4.656988 0.000000\n0.000000 0.000000 9.116546\nNd Os\n4 8\ndirect\n0.333333 0.666667 0.435850 Nd\n0.666667 0.333333 0.564150 Nd\n0.666667 0.333333 0.935850 Nd\n0.333333 0.666667 0.064150 Nd\n0.170464 0.340927 0.750000 Os\n0.170464 0.829536 0.750000 Os\n0.340927 0.170464 0.250000 Os\n0.829536 0.659073 0.250000 Os\n0.659073 0.829536 0.750000 Os\n0.000000 0.000000 0.000000 Os\n0.829536 0.170464 0.250000 Os\n0.000000 0.000000 0.500000 Os\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"Os"
],
"chemical_system": "Nd-Os",
"density": 15.265531129777889,
"density_atomic": 0.05256193645428475,
"volume": 228.30209100908766,
"volume_molar": 11.457227732158803,
"formula_full": "Nd4 Os8",
"formula_reduced": "NdOs2",
"formula_anonymous": "AB2",
"energy": -110.12025114,
"energy_per_atom": -9.176687594999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.12025114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.490000Z",
"spacegroup": 194
}
]
}