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{
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{
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{
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"structure_string": "Gd3 Al7 Ag2\n1.0\n8.965535 -2.789910 0.000000\n8.965535 2.789910 0.000000\n8.097366 0.000000 4.753638\nGd Al Ag\n3 7 2\ndirect\n0.142030 0.142030 0.142030 Gd\n0.857970 0.857970 0.857970 Gd\n0.000000 0.000000 0.000000 Gd\n0.586475 0.586475 0.078368 Al\n0.413525 0.921632 0.413525 Al\n0.586475 0.078368 0.586475 Al\n0.078368 0.586475 0.586475 Al\n0.413525 0.413525 0.921632 Al\n0.500000 0.500000 0.500000 Al\n0.921632 0.413525 0.413525 Al\n0.335623 0.335623 0.335623 Ag\n0.664377 0.664377 0.664377 Ag\n",
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{
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"structure_string": "Pb4 I8 O24\n1.0\n7.069738 0.000000 0.000000\n3.210890 6.449624 0.000000\n0.857566 0.747573 13.330685\nPb I O\n4 8 24\ndirect\n0.973605 0.850176 0.869168 Pb\n0.026395 0.149824 0.130832 Pb\n0.963505 0.327781 0.628444 Pb\n0.036495 0.672219 0.371556 Pb\n0.658636 0.956046 0.616151 I\n0.341364 0.043954 0.383849 I\n0.333207 0.606544 0.615951 I\n0.666793 0.393456 0.384049 I\n0.327998 0.145226 0.873728 I\n0.672002 0.854774 0.126272 I\n0.675470 0.494634 0.883355 I\n0.324530 0.505366 0.116645 I\n0.903081 0.931197 0.669525 O\n0.096919 0.068803 0.330475 O\n0.736678 0.942147 0.481798 O\n0.263322 0.057853 0.518202 O\n0.674356 0.695369 0.647362 O\n0.325644 0.304631 0.352638 O\n0.576796 0.365969 0.591136 O\n0.423204 0.634031 0.408864 O\n0.297812 0.556315 0.749381 O\n0.702188 0.443685 0.250619 O\n0.144987 0.531078 0.561340 O\n0.855013 0.468922 0.438660 O\n0.581270 0.908967 0.890576 O\n0.418730 0.091033 0.109424 O\n0.272768 0.092877 0.750095 O\n0.727232 0.907123 0.249905 O\n0.157712 0.054470 0.950031 O\n0.842288 0.945530 0.049969 O\n0.926514 0.498212 0.838160 O\n0.073486 0.501788 0.161840 O\n0.723360 0.452004 0.018987 O\n0.276640 0.547996 0.981013 O\n0.726234 0.239159 0.841709 O\n0.273766 0.760841 0.158291 O\n",
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{
"id": "mp-22693",
"created_at": "2022-09-04T14:41:33.371151Z",
"structure_string": "Te8 W4\n1.0\n3.497941 0.000000 0.000000\n0.000000 6.338274 0.000000\n0.000000 0.000000 15.431851\nTe W\n8 4\ndirect\n0.500000 0.792218 0.911954 Te\n0.000000 0.207782 0.411954 Te\n0.500000 0.699499 0.371643 Te\n0.000000 0.300501 0.871643 Te\n0.000000 0.859275 0.643462 Te\n0.500000 0.140725 0.143462 Te\n0.000000 0.648666 0.103131 Te\n0.500000 0.351334 0.603131 Te\n0.500000 0.957715 0.514182 W\n0.000000 0.042285 0.014182 W\n0.500000 0.398618 0.000918 W\n0.000000 0.601382 0.500918 W\n",
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"volume": 342.13815641148074,
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"formula_full": "Te8 W4",
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{
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"created_at": "2022-09-04T14:41:29.603517Z",
"structure_string": "Ta2 Te8\n1.0\n6.620745 0.000000 0.000000\n0.000000 6.620745 0.000000\n0.000000 0.000000 6.937902\nTa Te\n2 8\ndirect\n0.000000 0.000000 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.321766 0.140890 0.500000 Te\n0.678234 0.859110 0.500000 Te\n0.321766 0.859110 0.000000 Te\n0.678234 0.140890 0.000000 Te\n0.140890 0.678234 0.500000 Te\n0.859110 0.321766 0.500000 Te\n0.859110 0.678234 0.000000 Te\n0.140890 0.321766 0.000000 Te\n",
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{
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{
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{
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"structure_string": "Na4 Si8 H12 O24\n1.0\n0.000000 8.162925 9.149450\n3.604752 0.000000 9.149450\n3.604752 8.162925 0.000000\nNa Si H O\n4 8 12 24\ndirect\n0.265050 0.761197 0.513936 Na\n0.459817 0.513936 0.761197 Na\n0.736064 0.790183 0.984950 Na\n0.488803 0.984950 0.790183 Na\n0.750293 0.297684 0.953593 Si\n0.998429 0.953593 0.297684 Si\n0.296407 0.251571 0.499707 Si\n0.952316 0.499707 0.251571 Si\n0.011695 0.304240 0.936753 Si\n0.747312 0.936753 0.304240 Si\n0.313247 0.502688 0.238305 Si\n0.945760 0.238305 0.502688 Si\n0.404769 0.869023 0.125817 H\n0.600391 0.125817 0.869023 H\n0.124183 0.649609 0.845231 H\n0.380977 0.845231 0.649609 H\n0.606206 0.653767 0.903119 H\n0.836908 0.903119 0.653767 H\n0.346881 0.413092 0.643794 H\n0.596233 0.643794 0.413092 H\n0.295682 0.056136 0.377171 H\n0.271011 0.377171 0.056136 H\n0.872829 0.978989 0.954318 H\n0.193864 0.954318 0.978989 H\n0.826246 0.347116 0.011845 O\n0.814793 0.011845 0.347116 O\n0.238155 0.435207 0.423754 O\n0.902884 0.423754 0.435207 O\n0.069502 0.381800 0.750785 O\n0.797913 0.750785 0.381800 O\n0.499215 0.452087 0.180498 O\n0.868200 0.180498 0.452087 O\n0.543338 0.787516 0.972746 O\n0.696400 0.972746 0.787516 O\n0.277254 0.553600 0.706662 O\n0.462484 0.706662 0.553600 O\n0.182751 0.029295 0.399234 O\n0.388720 0.399234 0.029295 O\n0.850766 0.861280 0.067249 O\n0.220705 0.067249 0.861280 O\n0.393413 0.056233 0.344601 O\n0.205753 0.344601 0.056233 O\n0.905399 0.044247 0.856587 O\n0.193767 0.856587 0.044247 O\n0.756086 0.374148 0.772937 O\n0.096828 0.772937 0.374148 O\n0.477063 0.153172 0.493914 O\n0.875852 0.493914 0.153172 O\n",
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{
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"structure_string": "Tm1 P1 Pt1\n1.0\n2.058099 -3.564731 0.000000\n2.058099 3.564731 0.000000\n0.000000 0.000000 3.813377\nTm P Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.666667 0.333333 0.500000 P\n0.333333 0.666667 0.500000 Pt\n",
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"updated_at": "2021-11-28T01:35:28.906000Z",
"spacegroup": 187
},
{
"id": "mp-13074",
"created_at": "2022-09-04T14:41:27.095304Z",
"structure_string": "Lu3 Ni3 Pb3\n1.0\n3.720761 -6.444547 0.000000\n3.720761 6.444547 0.000000\n0.000000 0.000000 3.809439\nLu Ni Pb\n3 3 3\ndirect\n0.597937 0.000000 0.500000 Lu\n0.402063 0.402063 0.500000 Lu\n0.000000 0.597937 0.500000 Lu\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.265624 0.000000 0.000000 Pb\n0.734376 0.734376 0.000000 Pb\n0.000000 0.265624 0.000000 Pb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Pb"
],
"chemical_system": "Lu-Ni-Pb",
"density": 12.021433365629543,
"density_atomic": 0.04926373329729756,
"volume": 182.69017383815915,
"volume_molar": 12.224288248025154,
"formula_full": "Lu3 Ni3 Pb3",
"formula_reduced": "LuNiPb",
"formula_anonymous": "ABC",
"energy": -45.70112006,
"energy_per_atom": -5.077902228888889,
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"updated_at": "2021-11-28T01:35:19.464000Z",
"spacegroup": 189
},
{
"id": "mp-568692",
"created_at": "2022-09-04T14:41:27.101256Z",
"structure_string": "In8 Br14\n1.0\n16.033490 -3.908373 0.000000\n16.033490 3.908373 0.000000\n15.080774 0.000000 6.702124\nIn Br\n8 14\ndirect\n0.151058 0.151058 0.151058 In\n0.708160 0.708160 0.708160 In\n0.417064 0.417064 0.417064 In\n0.500000 0.500000 0.500000 In\n0.582936 0.582936 0.582936 In\n0.291840 0.291840 0.291840 In\n0.000000 0.000000 0.000000 In\n0.848942 0.848942 0.848942 In\n0.139126 0.630972 0.630972 Br\n0.096944 0.627694 0.096944 Br\n0.096944 0.096944 0.627694 Br\n0.369028 0.369028 0.860874 Br\n0.372306 0.903056 0.903056 Br\n0.630972 0.139126 0.630972 Br\n0.630972 0.630972 0.139126 Br\n0.903056 0.372306 0.903056 Br\n0.654749 0.654749 0.654749 Br\n0.627694 0.096944 0.096944 Br\n0.903056 0.903056 0.372306 Br\n0.860874 0.369028 0.369028 Br\n0.345251 0.345251 0.345251 Br\n0.369028 0.860874 0.369028 Br\n",
"nsites": 22,
"nelements": 2,
"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.027320946540157,
"density_atomic": 0.026191245825208005,
"volume": 839.9753164404993,
"volume_molar": 22.992952684228317,
"formula_full": "In8 Br14",
"formula_reduced": "In4Br7",
"formula_anonymous": "A4B7",
"energy": -69.15520031,
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"energy_uncorrected": -61.67920031,
"band_gap": 2.2604,
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"total_magnetization": 0.0004269,
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"updated_at": "2021-11-28T01:35:24.651000Z",
"spacegroup": 166
}
]
}