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{
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{
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{
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"structure_string": "Tb4 Mn2 S8\n1.0\n1.905121 -6.189223 0.000000\n1.905121 6.189223 0.000000\n0.000000 0.000000 12.909250\nTb Mn S\n4 2 8\ndirect\n0.380909 0.619091 0.784212 Tb\n0.619091 0.380909 0.284212 Tb\n0.137225 0.862775 0.581796 Tb\n0.862775 0.137225 0.081796 Tb\n0.126172 0.873828 0.945447 Mn\n0.873828 0.126172 0.445447 Mn\n0.791293 0.208707 0.634413 S\n0.208707 0.791293 0.134413 S\n0.490928 0.509072 0.996293 S\n0.509072 0.490928 0.496293 S\n0.759534 0.240466 0.895235 S\n0.240466 0.759534 0.395235 S\n0.038851 0.961149 0.770605 S\n0.961149 0.038851 0.270605 S\n",
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{
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{
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"structure_string": "Na8 Fe4 Sn4 P12 O48\n1.0\n-8.845515 0.000000 0.000000\n4.416926 7.819452 0.000000\n-0.009056 -4.985764 -14.479667\nNa Fe Sn P O\n8 4 4 12 48\ndirect\n0.238993 0.746590 0.749693 Na\n0.311407 0.688579 0.561738 Na\n0.245603 0.362249 0.875510 Na\n0.507903 0.498280 0.506277 Na\n0.750149 0.250773 0.249146 Na\n0.300965 0.055265 0.183399 Na\n0.811458 0.182212 0.056569 Na\n0.754606 0.875600 0.375423 Na\n0.019145 0.375342 0.676234 Fe\n0.730167 0.870042 0.580104 Fe\n0.521115 0.870289 0.172508 Fe\n0.221108 0.373271 0.072104 Fe\n0.790439 0.649612 0.928133 Sn\n0.468168 0.112257 0.821117 Sn\n0.284140 0.141080 0.429235 Sn\n0.964586 0.608490 0.322076 Sn\n0.023178 0.983936 0.770316 P\n0.584125 0.121223 0.624639 P\n0.519096 0.769120 0.978857 P\n0.977502 0.727160 0.522691 P\n0.918175 0.379977 0.873729 P\n0.518514 0.478795 0.269563 P\n0.481258 0.522700 0.728840 P\n0.083670 0.623288 0.124769 P\n0.018851 0.269070 0.481016 P\n0.482151 0.232395 0.021135 P\n0.417997 0.875239 0.374879 P\n0.979270 0.022916 0.229091 P\n0.459417 0.335988 0.742417 O\n0.424253 0.145729 0.936751 O\n0.944111 0.884789 0.859136 O\n0.735062 0.220943 0.861969 O\n0.903660 0.897072 0.687318 O\n0.200076 0.976660 0.779699 O\n0.481132 0.203964 0.541161 O\n0.485098 0.044326 0.708380 O\n0.447644 0.867145 0.888043 O\n0.134533 0.911621 0.507516 O\n0.810034 0.732914 0.529512 O\n0.903659 0.532906 0.889813 O\n0.587790 0.967178 0.602750 O\n0.965936 0.838618 0.243933 O\n0.688174 0.771187 0.969592 O\n0.369737 0.582588 0.994107 O\n0.049796 0.626908 0.609762 O\n0.921455 0.644170 0.436301 O\n0.015523 0.446959 0.790929 O\n0.444251 0.384089 0.362005 O\n0.232816 0.720399 0.360289 O\n0.026250 0.311036 0.959734 O\n0.397593 0.386316 0.189440 O\n0.300408 0.522114 0.718284 O\n0.696980 0.473285 0.280179 O\n0.592947 0.605012 0.814472 O\n0.981421 0.700155 0.042041 O\n0.766923 0.272005 0.644157 O\n0.555998 0.625253 0.637958 O\n0.985438 0.544646 0.209795 O\n0.071545 0.364273 0.560468 O\n0.947941 0.365222 0.388161 O\n0.640002 0.414004 0.006528 O\n0.318304 0.237782 0.033479 O\n0.051534 0.172506 0.756020 O\n0.402128 0.030619 0.388789 O\n0.094334 0.469349 0.107066 O\n0.193560 0.277004 0.470250 O\n0.872273 0.081030 0.493745 O\n0.548256 0.127419 0.110953 O\n0.511694 0.948991 0.289622 O\n0.522976 0.801420 0.458731 O\n0.797710 0.019724 0.218312 O\n0.088901 0.103633 0.316059 O\n0.266414 0.776346 0.147052 O\n0.061717 0.127948 0.141912 O\n0.570816 0.863048 0.059963 O\n0.548238 0.668159 0.256454 O\n",
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"id": "mp-666728",
"created_at": "2022-09-04T14:42:48.152084Z",
"structure_string": "Cr1 B6 H16\n1.0\n4.475192 0.000000 0.000000\n-2.168126 5.470298 0.000000\n-0.384804 -2.806959 8.531095\nCr B H\n1 6 16\ndirect\n0.500000 0.000000 0.500000 Cr\n0.007767 0.307182 0.304715 B\n0.992233 0.692818 0.695285 B\n0.978586 0.203331 0.132296 B\n0.953090 0.995500 0.312877 B\n0.021414 0.796669 0.867704 B\n0.046910 0.004500 0.687123 B\n0.232148 0.284612 0.023977 H\n0.741621 0.566670 0.668734 H\n0.176634 0.942361 0.341950 H\n0.759083 0.332574 0.382866 H\n0.059211 0.056369 0.814407 H\n0.823366 0.057639 0.658050 H\n0.240917 0.667426 0.617134 H\n0.030521 0.436520 0.171382 H\n0.282165 0.840723 0.897505 H\n0.767852 0.715388 0.976023 H\n0.717835 0.159277 0.102495 H\n0.674157 0.815083 0.399200 H\n0.325843 0.184917 0.600800 H\n0.940789 0.943631 0.185593 H\n0.969479 0.563480 0.828618 H\n0.258379 0.433330 0.331266 H\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Cr",
"B",
"H"
],
"chemical_system": "B-Cr-H",
"density": 1.0573964270710998,
"density_atomic": 0.11012867131730279,
"volume": 208.8466130108152,
"volume_molar": 5.468276960001638,
"formula_full": "Cr1 B6 H16",
"formula_reduced": "Cr(B3H8)2",
"formula_anonymous": "AB6C16",
"energy": -89.49317471,
"energy_per_atom": -3.891007596086957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.62917471,
"band_gap": 0.2666,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6551318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.038000Z",
"spacegroup": 2
},
{
"id": "mp-752544",
"created_at": "2022-09-04T14:42:48.863053Z",
"structure_string": "Li8 Mn2 V2 W4 O24\n1.0\n0.007934 2.841415 -4.200563\n6.000237 6.301314 4.391982\n4.762214 -6.261531 -4.385925\nLi Mn V W O\n8 2 2 4 24\ndirect\n0.996986 0.431538 0.138489 Li\n0.997070 0.931513 0.638502 Li\n0.511027 0.935316 0.156850 Li\n0.511069 0.435343 0.656891 Li\n0.996171 0.163305 0.389814 Li\n0.996102 0.663340 0.889771 Li\n0.494120 0.693864 0.396343 Li\n0.494123 0.193933 0.896316 Li\n0.499712 0.498871 0.001867 Mn\n0.499670 0.998851 0.501961 Mn\n0.994771 0.524011 0.498179 V\n0.994723 0.024039 0.998197 V\n0.013549 0.757397 0.239104 W\n0.013572 0.257456 0.739110 W\n0.491053 0.260578 0.263562 W\n0.491045 0.760608 0.763594 W\n0.301610 0.615612 0.186980 O\n0.301669 0.115632 0.686947 O\n0.128787 0.862527 0.116854 O\n0.128768 0.362596 0.616879 O\n0.298060 0.114265 0.055879 O\n0.297978 0.614269 0.555903 O\n0.194126 0.861337 0.431840 O\n0.194115 0.361380 0.931849 O\n0.808786 0.107575 0.175422 O\n0.808717 0.607539 0.675398 O\n0.378876 0.114462 0.347296 O\n0.378814 0.614459 0.847329 O\n0.628665 0.344930 0.121054 O\n0.628664 0.844930 0.621077 O\n0.178807 0.368815 0.315505 O\n0.178794 0.868805 0.815547 O\n0.819776 0.613556 0.071192 O\n0.819718 0.113549 0.571222 O\n0.695506 0.364108 0.436688 O\n0.695513 0.864086 0.936703 O\n0.875887 0.612134 0.375858 O\n0.875893 0.112182 0.875916 O\n0.693835 0.862424 0.316624 O\n0.693875 0.362479 0.816686 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"W",
"O"
],
"chemical_system": "Li-Mn-O-V-W",
"density": 5.50753142117744,
"density_atomic": 0.09567675624296797,
"volume": 418.0743742860734,
"volume_molar": 6.294256825249146,
"formula_full": "Li8 Mn2 V2 W4 O24",
"formula_reduced": "Li4MnV(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -313.21343584,
"energy_per_atom": -7.830335895999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.23743584,
"band_gap": 0.5014999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.055000Z",
"spacegroup": 1
}
]
}