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{
"id": "mp-1219956",
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"structure_string": "Pr4 Al1 Fe33\n1.0\n4.299642 4.872650 0.000000\n-4.299642 4.872650 0.000000\n0.000000 2.169059 12.843352\nPr Al Fe\n4 1 33\ndirect\n0.346704 0.346704 0.671933 Pr\n0.342049 0.342049 0.171631 Pr\n0.658037 0.658037 0.828483 Pr\n0.655929 0.655929 0.329748 Pr\n0.095211 0.095211 0.547653 Al\n0.713807 0.285589 0.500448 Fe\n0.712324 0.287713 0.999897 Fe\n0.288018 0.000410 0.855633 Fe\n0.286007 0.999831 0.357036 Fe\n0.000861 0.713965 0.642616 Fe\n0.000431 0.711730 0.144416 Fe\n0.713965 0.000861 0.642616 Fe\n0.711730 0.000431 0.144416 Fe\n0.000410 0.288018 0.855633 Fe\n0.999831 0.286007 0.357036 Fe\n0.287713 0.712324 0.999897 Fe\n0.285589 0.713807 0.500448 Fe\n0.000241 0.000241 0.750314 Fe\n0.999506 0.999506 0.249910 Fe\n0.000121 0.500076 0.500032 Fe\n0.999440 0.500037 0.000008 Fe\n0.500037 0.999440 0.000008 Fe\n0.500076 0.000121 0.500032 Fe\n0.659288 0.659288 0.576322 Fe\n0.659472 0.659472 0.077099 Fe\n0.658975 0.153804 0.829321 Fe\n0.657874 0.152224 0.329791 Fe\n0.153804 0.658975 0.829321 Fe\n0.152224 0.657874 0.329791 Fe\n0.340312 0.340312 0.923243 Fe\n0.340938 0.340938 0.423083 Fe\n0.342864 0.846018 0.670206 Fe\n0.342128 0.846468 0.170550 Fe\n0.846018 0.342864 0.670206 Fe\n0.846468 0.342128 0.170550 Fe\n0.096474 0.096474 0.048471 Fe\n0.903759 0.903759 0.952108 Fe\n0.901365 0.901365 0.450091 Fe\n",
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{
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"structure_string": "Li3 Nb3 Te1 O12\n1.0\n5.199091 0.000000 0.000000\n0.026367 5.526030 0.000000\n0.029696 0.581349 7.602979\nLi Nb Te O\n3 3 1 12\ndirect\n0.502718 0.002079 0.752680 Li\n0.493889 0.989587 0.250911 Li\n0.002888 0.498511 0.744334 Li\n0.497819 0.559754 0.528609 Nb\n0.491274 0.570172 0.033812 Nb\n0.998238 0.061919 0.528495 Nb\n0.000653 0.081406 0.036130 Te\n0.696293 0.903962 0.983835 O\n0.321869 0.911732 0.492445 O\n0.808469 0.783153 0.612816 O\n0.207554 0.801643 0.108720 O\n0.378082 0.607425 0.798806 O\n0.600973 0.600711 0.291460 O\n0.816789 0.390578 0.979393 O\n0.183859 0.398509 0.506844 O\n0.696056 0.279192 0.609742 O\n0.302105 0.272445 0.109548 O\n0.129893 0.104380 0.799116 O\n0.872607 0.085292 0.282717 O\n",
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"formula_full": "Li3 Nb3 Te1 O12",
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{
"id": "mp-996990",
"created_at": "2022-09-04T14:46:23.023682Z",
"structure_string": "Ba1 Ag1 O2\n1.0\n4.334480 0.000000 0.000000\n0.000000 4.334480 0.000000\n0.000000 0.000000 3.735860\nBa Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Ag1 O2",
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{
"id": "mp-1235053",
"created_at": "2022-09-04T14:46:23.024548Z",
"structure_string": "Rb2 Li1 Os2 O6\n1.0\n-5.054578 0.000760 2.169290\n-2.993148 4.615617 0.000639\n-5.130164 -0.049592 -4.981198\nRb Li Os O\n2 1 2 6\ndirect\n0.845387 0.845316 0.464015 Rb\n0.154614 0.154682 0.535985 Rb\n0.000000 0.000000 0.000000 Li\n0.665339 0.665324 0.003924 Os\n0.334662 0.334674 0.996078 Os\n0.431164 0.678522 0.839952 O\n0.050291 0.431036 0.839998 O\n0.678629 0.050178 0.839987 O\n0.568837 0.321478 0.160048 O\n0.321373 0.949822 0.160012 O\n0.949708 0.568963 0.160003 O\n",
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"density_atomic": 0.06551980090670745,
"volume": 167.8881780435004,
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"formula_full": "Rb2 Li1 Os2 O6",
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"spacegroup": 148
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{
"id": "mp-867279",
"created_at": "2022-09-04T14:46:23.037320Z",
"structure_string": "Dy1 Pa1 Ru2\n1.0\n0.000000 3.423025 3.423025\n3.423025 0.000000 3.423025\n3.423025 3.423025 0.000000\nDy Pa Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"density": 12.331017208981894,
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"formula_full": "Dy1 Pa1 Ru2",
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{
"id": "mp-863666",
"created_at": "2022-09-04T14:46:23.043665Z",
"structure_string": "Er2 Ru1 Rh1\n1.0\n0.000000 3.384013 3.384013\n3.384013 0.000000 3.384013\n3.384013 3.384013 0.000000\nEr Ru Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Rh\n",
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"density": 11.53728175990992,
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"formula_full": "Er2 Ru1 Rh1",
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{
"id": "mp-1219839",
"created_at": "2022-09-04T14:46:23.049788Z",
"structure_string": "Si8 Hg1 C18\n1.0\n-9.254006 -1.739346 -5.151525\n4.076542 -3.702208 -0.016427\n1.347732 0.281924 16.121023\nSi Hg C\n8 1 18\ndirect\n0.975365 0.553897 0.195385 Si\n0.024635 0.446103 0.804615 Si\n0.545949 0.337853 0.271134 Si\n0.454051 0.662147 0.728866 Si\n0.835558 0.894036 0.214803 Si\n0.164442 0.105964 0.785197 Si\n0.785541 0.338402 0.299493 Si\n0.214459 0.661598 0.700507 Si\n0.000000 0.500000 0.500000 Hg\n0.978763 0.187480 0.095310 C\n0.021237 0.812520 0.904690 C\n0.216859 0.895119 0.246406 C\n0.783141 0.104881 0.753594 C\n0.897857 0.324456 0.074074 C\n0.102143 0.675544 0.925926 C\n0.300670 0.010966 0.199726 C\n0.699330 0.989034 0.800274 C\n0.952518 0.197576 0.179184 C\n0.047482 0.802424 0.820816 C\n0.402797 0.140495 0.320636 C\n0.597203 0.859505 0.679364 C\n0.722040 0.947205 0.260188 C\n0.277960 0.052795 0.739812 C\n0.859082 0.598513 0.234356 C\n0.140918 0.401487 0.765644 C\n0.608057 0.709238 0.271206 C\n0.391943 0.290762 0.728794 C\n",
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{
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"structure_string": "Sm4 Cu2 Te8\n1.0\n0.006358 0.000000 6.503725\n7.631235 0.000000 0.006325\n0.000000 8.278845 0.000000\nSm Cu Te\n4 2 8\ndirect\n0.749532 0.226706 0.054099 Sm\n0.243439 0.762813 0.943042 Sm\n0.256561 0.237187 0.443042 Sm\n0.750468 0.773294 0.554099 Sm\n0.564048 0.588147 0.201419 Cu\n0.935952 0.411853 0.701419 Cu\n0.731582 0.381902 0.413379 Te\n0.229853 0.616024 0.591065 Te\n0.270147 0.383976 0.091065 Te\n0.768418 0.618098 0.913379 Te\n0.501132 0.920806 0.249314 Te\n0.998868 0.079194 0.749314 Te\n0.496406 0.069806 0.749682 Te\n0.003594 0.930194 0.249682 Te\n",
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{
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"structure_string": "Ga4 W2 O12\n1.0\n4.652697 0.000000 0.000000\n0.000000 4.652697 0.000000\n0.000000 0.000000 9.038352\nGa W O\n4 2 12\ndirect\n0.500000 0.500000 0.336485 Ga\n0.500000 0.500000 0.663515 Ga\n0.000000 0.000000 0.163515 Ga\n0.000000 0.000000 0.836485 Ga\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.695641 0.695641 0.161320 O\n0.695641 0.695641 0.838680 O\n0.700449 0.700449 0.500000 O\n0.799551 0.200449 0.000000 O\n0.804359 0.195641 0.338680 O\n0.804359 0.195641 0.661320 O\n0.195641 0.804359 0.338680 O\n0.195641 0.804359 0.661320 O\n0.200449 0.799551 0.000000 O\n0.299551 0.299551 0.500000 O\n0.304359 0.304359 0.161320 O\n0.304359 0.304359 0.838680 O\n",
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"formula_full": "Ga4 W2 O12",
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{
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"structure_string": "Sm4 Eu2 Se8\n1.0\n-4.473579 4.473579 4.450930\n4.473579 -4.473579 4.450930\n4.473579 4.473579 -4.450930\nSm Eu Se\n4 2 8\ndirect\n0.999077 0.375000 0.124077 Sm\n0.625000 0.749077 0.624077 Sm\n0.250923 0.875000 0.875923 Sm\n0.125000 0.000923 0.375923 Sm\n0.750000 0.250000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.521119 0.117428 0.749193 Se\n0.728881 0.978073 0.096309 Se\n0.882572 0.631764 0.403691 Se\n0.367428 0.271119 0.249193 Se\n0.881764 0.632572 0.903691 Se\n0.228073 0.478881 0.596309 Se\n0.368236 0.771927 0.250807 Se\n0.021927 0.118236 0.750807 Se\n",
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{
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"id": "mp-530409",
"created_at": "2022-09-04T14:46:22.882137Z",
"structure_string": "Hf6 Bi20 Cl36\n1.0\n7.116399 -12.325964 0.000000\n7.116399 12.325964 0.000000\n0.000000 0.000000 11.165210\nHf Bi Cl\n6 20 36\ndirect\n0.223768 0.891555 0.243513 Hf\n0.108445 0.332214 0.243513 Hf\n0.332214 0.223768 0.743513 Hf\n0.667786 0.776232 0.243513 Hf\n0.891555 0.667786 0.743513 Hf\n0.776232 0.108445 0.743513 Hf\n0.000000 0.000000 0.881181 Bi\n0.225094 0.702562 0.570053 Bi\n0.222261 0.700913 0.926015 Bi\n0.120122 0.503220 0.750684 Bi\n0.383098 0.879878 0.750684 Bi\n0.000000 0.000000 0.381181 Bi\n0.299087 0.521348 0.926015 Bi\n0.297438 0.522532 0.570053 Bi\n0.478652 0.777739 0.926015 Bi\n0.477468 0.774906 0.570053 Bi\n0.496780 0.616902 0.750684 Bi\n0.503220 0.383098 0.250684 Bi\n0.522532 0.225094 0.070053 Bi\n0.521348 0.222261 0.426015 Bi\n0.700913 0.478652 0.426015 Bi\n0.702562 0.477468 0.070053 Bi\n0.616902 0.120122 0.250684 Bi\n0.879878 0.496780 0.250684 Bi\n0.774906 0.297438 0.070053 Bi\n0.777739 0.299087 0.426015 Bi\n0.079863 0.812249 0.740402 Cl\n0.091681 0.835326 0.088171 Cl\n0.077262 0.858195 0.397671 Cl\n0.070271 0.438388 0.097409 Cl\n0.063543 0.419035 0.414818 Cl\n0.177919 0.702693 0.276171 Cl\n0.368116 0.929729 0.097409 Cl\n0.355492 0.936457 0.414818 Cl\n0.164674 0.256355 0.088171 Cl\n0.141805 0.219067 0.397671 Cl\n0.297307 0.475226 0.276171 Cl\n0.187751 0.267615 0.740402 Cl\n0.524774 0.822081 0.276171 Cl\n0.256355 0.091681 0.588171 Cl\n0.219067 0.077262 0.897671 Cl\n0.267615 0.079863 0.240402 Cl\n0.561612 0.631884 0.097409 Cl\n0.580965 0.644508 0.414818 Cl\n0.438388 0.368116 0.597409 Cl\n0.419035 0.355492 0.914818 Cl\n0.732385 0.920137 0.740402 Cl\n0.743645 0.908319 0.088171 Cl\n0.780933 0.922738 0.397671 Cl\n0.475226 0.177919 0.776171 Cl\n0.812249 0.732385 0.240402 Cl\n0.702693 0.524774 0.776171 Cl\n0.835326 0.743645 0.588171 Cl\n0.858195 0.780933 0.897671 Cl\n0.631884 0.070271 0.597409 Cl\n0.644508 0.063543 0.914818 Cl\n0.822081 0.297307 0.776171 Cl\n0.929729 0.561612 0.597409 Cl\n0.936457 0.580965 0.914818 Cl\n0.908319 0.164674 0.588171 Cl\n0.922738 0.141805 0.897671 Cl\n0.920137 0.187751 0.240402 Cl\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Hf",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Hf",
"density": 5.533183230817056,
"density_atomic": 0.03165290782053045,
"volume": 1958.7457920623035,
"volume_molar": 19.025553020736904,
"formula_full": "Hf6 Bi20 Cl36",
"formula_reduced": "Hf3(Bi5Cl9)2",
"formula_anonymous": "A3B10C18",
"energy": -292.9573727,
"energy_per_atom": -4.725118914516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.8533727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3230228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.295000Z",
"spacegroup": 173
}
]
}