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{
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{
"id": "mp-557980",
"created_at": "2022-09-04T14:48:07.909022Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n12.399050 0.000000 0.000000\n0.000000 7.174622 0.000000\n0.000000 2.726751 8.991120\nCu S Br N\n4 16 4 16\ndirect\n0.832100 0.871873 0.419867 Cu\n0.167900 0.128127 0.580133 Cu\n0.332100 0.628127 0.580133 Cu\n0.667900 0.371873 0.419867 Cu\n0.923279 0.239202 0.151707 S\n0.893148 0.624575 0.758702 S\n0.423279 0.260798 0.848293 S\n0.425129 0.477765 0.310723 S\n0.393148 0.875425 0.241298 S\n0.616955 0.309850 0.977642 S\n0.106852 0.375425 0.241298 S\n0.076721 0.760798 0.848293 S\n0.574871 0.522235 0.689277 S\n0.074871 0.977765 0.310723 S\n0.883045 0.809850 0.977642 S\n0.576721 0.739202 0.151707 S\n0.383045 0.690150 0.022358 S\n0.606852 0.124575 0.758702 S\n0.925129 0.022235 0.689277 S\n0.116955 0.190150 0.022358 S\n0.161807 0.453877 0.614166 Br\n0.338193 0.953877 0.614166 Br\n0.838193 0.546123 0.385834 Br\n0.661807 0.046123 0.385834 Br\n0.987280 0.228526 0.004010 N\n0.512720 0.728526 0.004010 N\n0.445576 0.471316 0.721170 N\n0.487280 0.271474 0.995990 N\n0.377880 0.659871 0.365884 N\n0.664752 0.142720 0.908671 N\n0.122120 0.159871 0.365884 N\n0.622120 0.340129 0.634116 N\n0.945576 0.028684 0.278830 N\n0.877880 0.840129 0.634116 N\n0.054424 0.971316 0.721170 N\n0.012720 0.771474 0.995990 N\n0.835248 0.642720 0.908671 N\n0.335248 0.857280 0.091329 N\n0.554424 0.528684 0.278830 N\n0.164752 0.357280 0.091329 N\n",
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"elements": [
"Cu",
"S",
"Br",
"N"
],
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"volume": 799.8365207293473,
"volume_molar": 12.041820282051969,
"formula_full": "Cu4 S16 Br4 N16",
"formula_reduced": "CuS4BrN4",
"formula_anonymous": "ABC4D4",
"energy": -215.95146017,
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"updated_at": "2021-11-28T01:38:27.522000Z",
"spacegroup": 14
},
{
"id": "mp-1100520",
"created_at": "2022-09-04T14:48:07.915106Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.094550 0.000000 0.000000\n2.296009 7.342837 0.000000\n0.558750 1.308103 8.008119\nLi Mn O\n9 7 16\ndirect\n0.506925 0.561896 0.800289 Li\n0.498668 0.813080 0.066948 Li\n0.493075 0.438104 0.199711 Li\n0.490156 0.693314 0.438927 Li\n0.509844 0.306686 0.561073 Li\n0.501332 0.186920 0.933052 Li\n0.514580 0.060928 0.317853 Li\n0.485420 0.939072 0.682147 Li\n0.000000 0.000000 0.500000 Li\n0.006202 0.627859 0.622769 Mn\n0.993798 0.372141 0.377231 Mn\n0.001271 0.876692 0.868453 Mn\n0.998729 0.123308 0.131547 Mn\n0.000000 0.500000 0.000000 Mn\n0.995682 0.752142 0.255322 Mn\n0.004318 0.247858 0.744678 Mn\n0.770414 0.463845 0.609763 O\n0.765789 0.717092 0.857875 O\n0.791700 0.331593 0.954794 O\n0.769520 0.593569 0.227382 O\n0.758790 0.230288 0.342294 O\n0.768638 0.094396 0.730684 O\n0.768552 0.965627 0.110414 O\n0.783889 0.823580 0.454063 O\n0.208300 0.668407 0.045206 O\n0.231362 0.905604 0.269316 O\n0.229586 0.536155 0.390237 O\n0.241210 0.769712 0.657706 O\n0.230480 0.406431 0.772618 O\n0.234211 0.282908 0.142125 O\n0.216111 0.176420 0.545937 O\n0.231448 0.034373 0.889586 O\n",
"nsites": 32,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8969072881864366,
"density_atomic": 0.10681930393394412,
"volume": 299.5713211142852,
"volume_molar": 5.637689573154329,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.86013776,
"energy_per_atom": -7.151879305,
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"updated_at": "2021-11-28T01:38:29.630000Z",
"spacegroup": 2
},
{
"id": "mp-1198148",
"created_at": "2022-09-04T14:48:07.916500Z",
"structure_string": "Ba4 O40\n1.0\n0.000000 -7.903329 0.000000\n-9.912649 0.000000 3.948625\n2.948076 0.000000 -11.090717\nBa O\n4 40\ndirect\n0.281364 0.567051 0.741494 Ba\n0.218636 0.067051 0.241494 Ba\n0.718636 0.432949 0.258506 Ba\n0.781364 0.932949 0.758506 Ba\n0.975044 0.675502 0.705262 O\n0.524956 0.175502 0.205262 O\n0.024956 0.324498 0.294738 O\n0.475044 0.824498 0.794738 O\n0.200779 0.243515 0.557850 O\n0.299221 0.743515 0.057850 O\n0.799221 0.756485 0.442150 O\n0.700779 0.256485 0.942150 O\n0.360541 0.716487 0.509886 O\n0.139459 0.216487 0.009886 O\n0.639459 0.283513 0.490114 O\n0.860541 0.783513 0.990114 O\n0.530665 0.599037 0.927250 O\n0.969335 0.099037 0.427250 O\n0.469335 0.400963 0.072750 O\n0.030665 0.900963 0.572750 O\n0.014278 0.460367 0.857803 O\n0.485722 0.960367 0.357803 O\n0.985722 0.539633 0.142197 O\n0.514278 0.039633 0.642197 O\n0.227480 0.897569 0.922282 O\n0.272520 0.397569 0.422282 O\n0.772520 0.102431 0.077718 O\n0.727480 0.602431 0.577718 O\n0.534729 0.299822 0.940170 O\n0.965271 0.799822 0.440170 O\n0.465271 0.700178 0.059830 O\n0.034729 0.200178 0.559830 O\n0.584136 0.345103 0.613664 O\n0.915864 0.845103 0.113664 O\n0.415864 0.654897 0.386336 O\n0.084136 0.154897 0.886336 O\n0.367642 0.945401 0.889476 O\n0.132358 0.445401 0.389476 O\n0.632358 0.054599 0.110524 O\n0.867642 0.554599 0.610524 O\n0.362266 0.070134 0.666645 O\n0.137734 0.570134 0.166645 O\n0.637734 0.929866 0.333355 O\n0.862266 0.429866 0.833355 O\n",
"nsites": 44,
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"elements": [
"Ba",
"O"
],
"chemical_system": "Ba-O",
"density": 2.542037606887575,
"density_atomic": 0.056636965166600724,
"volume": 776.8777841568947,
"volume_molar": 10.63288038524936,
"formula_full": "Ba4 O40",
"formula_reduced": "BaO10",
"formula_anonymous": "AB10",
"energy": -224.03826092,
"energy_per_atom": -5.0917786572727275,
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"updated_at": "2021-11-28T01:38:27.478000Z",
"spacegroup": 14
},
{
"id": "mp-556001",
"created_at": "2022-09-04T14:48:07.920251Z",
"structure_string": "Na8 Be8 Si24 H8 O64\n1.0\n7.441328 0.000000 0.000000\n0.000000 12.845619 0.000000\n0.000000 0.000000 13.781323\nNa Be Si H O\n8 8 24 8 64\ndirect\n0.501351 0.101745 0.070821 Na\n0.501351 0.101745 0.429179 Na\n0.001351 0.398255 0.570821 Na\n0.998649 0.601745 0.429179 Na\n0.498649 0.898255 0.929179 Na\n0.998649 0.601745 0.070821 Na\n0.498649 0.898255 0.570821 Na\n0.001351 0.398255 0.929179 Na\n0.656074 0.505374 0.499660 Be\n0.656074 0.505374 0.000340 Be\n0.156074 0.994626 0.999660 Be\n0.843926 0.005374 0.000340 Be\n0.343926 0.494626 0.500340 Be\n0.343926 0.494626 0.999660 Be\n0.843926 0.005374 0.499660 Be\n0.156074 0.994626 0.500340 Be\n0.983972 0.840857 0.861938 Si\n0.483972 0.659143 0.138062 Si\n0.193943 0.832076 0.362154 Si\n0.306057 0.332076 0.137846 Si\n0.806057 0.167924 0.862154 Si\n0.269165 0.656573 0.863374 Si\n0.730835 0.343427 0.136626 Si\n0.730835 0.343427 0.363374 Si\n0.269165 0.656573 0.636626 Si\n0.016028 0.159143 0.361938 Si\n0.806057 0.167924 0.637846 Si\n0.983972 0.840857 0.638062 Si\n0.693943 0.667924 0.862154 Si\n0.769165 0.843427 0.363374 Si\n0.230835 0.156573 0.636626 Si\n0.516028 0.340857 0.638062 Si\n0.016028 0.159143 0.138062 Si\n0.516028 0.340857 0.861938 Si\n0.306057 0.332076 0.362154 Si\n0.193943 0.832076 0.137846 Si\n0.483972 0.659143 0.361938 Si\n0.769165 0.843427 0.136626 Si\n0.230835 0.156573 0.863374 Si\n0.693943 0.667924 0.637846 Si\n0.116827 0.508814 0.250000 H\n0.883173 0.491186 0.750000 H\n0.383173 0.008814 0.250000 H\n0.588588 0.001592 0.250000 H\n0.911412 0.501592 0.250000 H\n0.088588 0.498408 0.750000 H\n0.616827 0.991186 0.750000 H\n0.411412 0.998408 0.750000 H\n0.771703 0.584710 0.562161 O\n0.289291 0.717113 0.376597 O\n0.765592 0.381230 0.250000 O\n0.271703 0.915290 0.062161 O\n0.234408 0.618770 0.750000 O\n0.499488 0.618509 0.250000 O\n0.478824 0.696119 0.874807 O\n0.768417 0.127306 0.750000 O\n0.000512 0.118509 0.250000 O\n0.731583 0.627306 0.750000 O\n0.710709 0.282887 0.876597 O\n0.349487 0.261750 0.884473 O\n0.978824 0.803881 0.374807 O\n0.506599 0.438974 0.934457 O\n0.849487 0.238250 0.384473 O\n0.288085 0.064975 0.563631 O\n0.006599 0.061026 0.065543 O\n0.978824 0.803881 0.125193 O\n0.728297 0.084710 0.562161 O\n0.999488 0.881491 0.750000 O\n0.021176 0.196119 0.625193 O\n0.021176 0.196119 0.874807 O\n0.228297 0.415290 0.437839 O\n0.728297 0.084710 0.937839 O\n0.288085 0.064975 0.936369 O\n0.506599 0.438974 0.565543 O\n0.490549 0.053365 0.250000 O\n0.349487 0.261750 0.615527 O\n0.788085 0.435025 0.436369 O\n0.710709 0.282887 0.623403 O\n0.990549 0.446635 0.750000 O\n0.478824 0.696119 0.625193 O\n0.521176 0.303881 0.125193 O\n0.228297 0.415290 0.062161 O\n0.231583 0.872694 0.250000 O\n0.771703 0.584710 0.937839 O\n0.993401 0.938974 0.565543 O\n0.788085 0.435025 0.063631 O\n0.150513 0.761750 0.615527 O\n0.210709 0.217113 0.376597 O\n0.734408 0.881230 0.250000 O\n0.493401 0.561026 0.065543 O\n0.789291 0.782887 0.876597 O\n0.650513 0.738250 0.115527 O\n0.509451 0.946635 0.750000 O\n0.211915 0.564975 0.563631 O\n0.271703 0.915290 0.437839 O\n0.268417 0.372694 0.250000 O\n0.211915 0.564975 0.936369 O\n0.006599 0.061026 0.434457 O\n0.789291 0.782887 0.623403 O\n0.711915 0.935025 0.063631 O\n0.289291 0.717113 0.123403 O\n0.521176 0.303881 0.374807 O\n0.009451 0.553365 0.250000 O\n0.493401 0.561026 0.434457 O\n0.650513 0.738250 0.384473 O\n0.210709 0.217113 0.123403 O\n0.500512 0.381491 0.750000 O\n0.711915 0.935025 0.436369 O\n0.150513 0.761750 0.884473 O\n0.993401 0.938974 0.934457 O\n0.849487 0.238250 0.115527 O\n0.265592 0.118770 0.750000 O\n",
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],
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"density": 2.473273987897994,
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"formula_full": "Na8 Be8 Si24 H8 O64",
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"spacegroup": 62
},
{
"id": "mp-1202345",
"created_at": "2022-09-04T14:48:07.921229Z",
"structure_string": "Na12 Li4 Y6 Zr6 P12 C4 O68\n1.0\n11.085585 0.000000 0.000000\n0.007430 11.089581 0.000000\n0.008407 0.014958 11.123642\nNa Li Y Zr P C O\n12 4 6 6 12 4 68\ndirect\n0.185471 0.506137 0.673207 Na\n0.185165 0.479852 0.001281 Na\n0.510492 0.481876 0.674776 Na\n0.186148 0.155002 0.325934 Na\n0.186984 0.830414 0.347769 Na\n0.859169 0.154505 0.998971 Na\n0.510401 0.830364 0.326581 Na\n0.835745 0.832263 0.998868 Na\n0.509297 0.502746 0.997810 Na\n0.837307 0.155094 0.673657 Na\n0.856329 0.833343 0.672778 Na\n0.511098 0.155009 0.346442 Na\n0.041004 0.686531 0.142337 Li\n0.040440 0.300280 0.528979 Li\n0.654247 0.686963 0.530739 Li\n0.652734 0.296853 0.140052 Li\n0.848958 0.175760 0.336558 Y\n0.531264 0.493133 0.336414 Y\n0.848798 0.493060 0.018722 Y\n0.166972 0.493178 0.336867 Y\n0.849453 0.810573 0.336901 Y\n0.849217 0.494001 0.654882 Y\n0.572214 0.993048 0.837250 Zr\n0.348780 0.993522 0.607044 Zr\n0.348391 0.769880 0.836455 Zr\n0.122643 0.994925 0.836206 Zr\n0.349611 0.217825 0.836734 Zr\n0.350170 0.994042 0.066159 Zr\n0.363579 0.301875 0.145581 P\n0.038119 0.687229 0.851162 P\n0.658226 0.301793 0.851356 P\n0.658075 0.977717 0.527090 P\n0.363508 0.684164 0.528516 P\n0.658162 0.008068 0.146165 P\n0.040155 0.302869 0.820819 P\n0.657741 0.684370 0.821055 P\n0.040522 0.978037 0.146784 P\n0.332697 0.302589 0.526935 P\n0.040123 0.008746 0.527067 P\n0.332340 0.683280 0.145324 P\n0.966286 0.610217 0.454454 C\n0.966791 0.375202 0.218376 C\n0.730530 0.611213 0.217930 C\n0.730892 0.375183 0.455519 C\n0.205058 0.640397 0.189848 O\n0.688143 0.991945 0.661949 O\n0.968754 0.374711 0.917175 O\n0.683626 0.657772 0.313939 O\n0.346012 0.653049 0.010390 O\n0.683614 0.470874 0.502603 O\n0.683785 0.328423 0.359774 O\n0.683064 0.515948 0.170436 O\n0.522977 0.992730 0.495367 O\n0.349324 0.819420 0.496869 O\n0.688549 0.166417 0.836985 O\n0.687001 0.819888 0.836312 O\n0.968971 0.911243 0.456546 O\n0.490528 0.345444 0.189791 O\n0.490304 0.639884 0.484129 O\n0.428608 0.610468 0.216444 O\n0.428534 0.375061 0.455059 O\n0.522698 0.653194 0.837077 O\n0.174244 0.660508 0.836458 O\n0.349409 0.654403 0.663604 O\n0.010206 0.994072 0.012068 O\n0.009442 0.167557 0.836367 O\n0.004606 0.822171 0.838184 O\n0.347807 0.332762 0.661668 O\n0.175552 0.332794 0.835643 O\n0.349938 0.332061 0.010518 O\n0.871098 0.327941 0.171335 O\n0.013404 0.328715 0.314543 O\n0.701359 0.135245 0.189997 O\n0.730080 0.074515 0.456163 O\n0.522935 0.993042 0.177745 O\n0.175690 0.991982 0.178349 O\n0.349429 0.166651 0.177044 O\n0.014029 0.470893 0.171160 O\n0.826869 0.658041 0.171489 O\n0.701548 0.345442 0.978331 O\n0.731338 0.613021 0.916364 O\n0.995750 0.640596 0.977538 O\n0.013251 0.657015 0.358596 O\n0.013362 0.514286 0.501416 O\n0.870542 0.657580 0.501393 O\n0.729853 0.373140 0.754689 O\n0.522769 0.332436 0.836532 O\n0.969199 0.074858 0.218310 O\n0.730250 0.911236 0.216877 O\n0.969787 0.614922 0.752953 O\n0.701714 0.850483 0.483334 O\n0.265585 0.613229 0.458272 O\n0.996116 0.345982 0.693951 O\n0.701176 0.641527 0.693765 O\n0.996221 0.850775 0.189681 O\n0.205123 0.345396 0.483328 O\n0.175376 0.994462 0.495679 O\n0.688169 0.994198 0.011197 O\n0.995870 0.135585 0.483027 O\n0.348587 0.167662 0.495397 O\n0.348524 0.818187 0.176605 O\n0.827084 0.328219 0.502011 O\n0.009625 0.994826 0.662047 O\n0.265366 0.372699 0.215605 O\n0.236848 0.106340 0.722501 O\n0.461411 0.105936 0.950655 O\n0.461063 0.881449 0.722164 O\n0.236497 0.883166 0.950544 O\n0.459499 0.104430 0.723925 O\n0.237943 0.885083 0.725333 O\n0.458921 0.882315 0.949378 O\n0.237934 0.104066 0.948672 O\n",
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],
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"formula_full": "Na12 Li4 Y6 Zr6 P12 C4 O68",
"formula_reduced": "Na6Li2Y3Zr3P6(CO17)2",
"formula_anonymous": "A2B2C3D3E6F6G34",
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