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{
"id": "mp-27140",
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{
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"structure_string": "B2 H12 N2\n1.0\n4.941028 0.000000 0.000000\n0.000000 5.023023 0.000000\n0.000000 0.000000 5.416483\nB H N\n2 12 2\ndirect\n0.178869 0.992292 0.000000 B\n0.821131 0.492292 0.500000 B\n0.719858 0.396995 0.314170 H\n0.847610 0.896505 0.346666 H\n0.719858 0.396995 0.685830 H\n0.280142 0.896995 0.814170 H\n0.280142 0.896995 0.185830 H\n0.067038 0.456125 0.500000 H\n0.932962 0.956125 0.000000 H\n0.152390 0.396505 0.153334 H\n0.437066 0.348353 0.000000 H\n0.562934 0.848353 0.500000 H\n0.847610 0.896505 0.653334 H\n0.152390 0.396505 0.846666 H\n0.765893 0.805229 0.500000 N\n0.234107 0.305229 0.000000 N\n",
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{
"id": "mp-667363",
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"structure_string": "Al24 P24 O96\n1.0\n8.635856 0.000000 0.000000\n0.000000 14.020491 0.000000\n0.000000 0.000000 24.369453\nAl P O\n24 24 96\ndirect\n0.998403 0.207335 0.666912 Al\n0.012631 0.393746 0.061523 Al\n0.999146 0.889446 0.773930 Al\n0.003770 0.291213 0.831062 Al\n0.488474 0.895920 0.439249 Al\n0.009708 0.393314 0.274442 Al\n0.503770 0.291213 0.168938 Al\n0.498403 0.792665 0.666912 Al\n0.999146 0.110554 0.226070 Al\n0.512631 0.606254 0.061523 Al\n0.499146 0.110554 0.773930 Al\n0.509708 0.393314 0.725558 Al\n0.509708 0.606686 0.274442 Al\n0.998403 0.792665 0.333088 Al\n0.988474 0.104080 0.439249 Al\n0.498403 0.207335 0.333088 Al\n0.009708 0.606686 0.725558 Al\n0.012631 0.606254 0.938477 Al\n0.003770 0.708787 0.168938 Al\n0.499146 0.889446 0.226070 Al\n0.512631 0.393746 0.938477 Al\n0.503770 0.708787 0.831062 Al\n0.988474 0.895920 0.560751 Al\n0.488474 0.104080 0.560751 Al\n0.125135 0.209102 0.335781 P\n0.133330 0.390171 0.938018 P\n0.121315 0.103742 0.775296 P\n0.133330 0.609829 0.061982 P\n0.615058 0.892787 0.560422 P\n0.625135 0.209102 0.664219 P\n0.621315 0.896258 0.775296 P\n0.131656 0.706069 0.831728 P\n0.636722 0.392000 0.275271 P\n0.633330 0.609829 0.938018 P\n0.121315 0.896258 0.224704 P\n0.615058 0.107213 0.439578 P\n0.131656 0.293931 0.168272 P\n0.125135 0.790898 0.664219 P\n0.115058 0.107213 0.560422 P\n0.631656 0.706069 0.168272 P\n0.625135 0.790898 0.335781 P\n0.631656 0.293931 0.831728 P\n0.633330 0.390171 0.061982 P\n0.115058 0.892787 0.439578 P\n0.136722 0.392000 0.724729 P\n0.636722 0.608000 0.724729 P\n0.136722 0.608000 0.275271 P\n0.621315 0.103742 0.224704 P\n0.577004 0.814609 0.602347 O\n0.546661 0.011462 0.420581 O\n0.604355 0.633993 0.785151 O\n0.104355 0.366007 0.785151 O\n0.596713 0.685019 0.107932 O\n0.561154 0.317878 0.101829 O\n0.078099 0.491038 0.922950 O\n0.047972 0.323676 0.686552 O\n0.805421 0.308480 0.820444 O\n0.601073 0.685682 0.319876 O\n0.051435 0.138170 0.504411 O\n0.077004 0.185391 0.602347 O\n0.101073 0.314318 0.319876 O\n0.790063 0.096267 0.444037 O\n0.070554 0.127300 0.716217 O\n0.050466 0.857131 0.707164 O\n0.101073 0.685682 0.680124 O\n0.046661 0.011462 0.579419 O\n0.039877 0.636579 0.794955 O\n0.798062 0.886308 0.779770 O\n0.577004 0.185391 0.397653 O\n0.547972 0.323676 0.313448 O\n0.539877 0.636579 0.205045 O\n0.551435 0.138170 0.495589 O\n0.570554 0.872700 0.716217 O\n0.044407 0.828847 0.183054 O\n0.550466 0.857131 0.292836 O\n0.544407 0.828847 0.816946 O\n0.050257 0.810403 0.608355 O\n0.604355 0.366007 0.214849 O\n0.047972 0.676324 0.313448 O\n0.305421 0.308480 0.179556 O\n0.298062 0.886308 0.220230 O\n0.298062 0.113692 0.779770 O\n0.790063 0.903733 0.555963 O\n0.077004 0.814609 0.397653 O\n0.046661 0.988538 0.420581 O\n0.546661 0.988538 0.579419 O\n0.585863 0.190097 0.820067 O\n0.081165 0.637184 0.003632 O\n0.310717 0.387025 0.934126 O\n0.550257 0.810403 0.391645 O\n0.810988 0.384859 0.286462 O\n0.078099 0.508962 0.077050 O\n0.810717 0.387025 0.065874 O\n0.085863 0.809903 0.820067 O\n0.539877 0.363421 0.794955 O\n0.050466 0.142869 0.292836 O\n0.550257 0.189597 0.608355 O\n0.096713 0.314981 0.107932 O\n0.072207 0.001819 0.789824 O\n0.290063 0.096267 0.555963 O\n0.083815 0.506017 0.288096 O\n0.547972 0.676324 0.686552 O\n0.083815 0.493983 0.711904 O\n0.310988 0.384859 0.713538 O\n0.805421 0.691520 0.179556 O\n0.061154 0.317878 0.898171 O\n0.039877 0.363421 0.205045 O\n0.299325 0.811513 0.661226 O\n0.050257 0.189597 0.391645 O\n0.810717 0.612975 0.934126 O\n0.578099 0.491038 0.077050 O\n0.310717 0.612975 0.065874 O\n0.070554 0.872700 0.283783 O\n0.072207 0.998181 0.210176 O\n0.578099 0.508962 0.922950 O\n0.601073 0.314318 0.680124 O\n0.798062 0.113692 0.220230 O\n0.051435 0.861830 0.495589 O\n0.561154 0.682122 0.898171 O\n0.550466 0.142869 0.707164 O\n0.085863 0.190097 0.179933 O\n0.596713 0.314981 0.892068 O\n0.581165 0.362816 0.003632 O\n0.299325 0.188487 0.338774 O\n0.310988 0.615141 0.286462 O\n0.572207 0.001819 0.210176 O\n0.570554 0.127300 0.283783 O\n0.061154 0.682122 0.101829 O\n0.583815 0.506017 0.711904 O\n0.799325 0.811513 0.338774 O\n0.572207 0.998181 0.789824 O\n0.081165 0.362816 0.996368 O\n0.810988 0.615141 0.713538 O\n0.585863 0.809903 0.179933 O\n0.290063 0.903733 0.444037 O\n0.104355 0.633993 0.214849 O\n0.096713 0.685019 0.892068 O\n0.551435 0.861830 0.504411 O\n0.583815 0.493983 0.288096 O\n0.305421 0.691520 0.820444 O\n0.044407 0.171153 0.816946 O\n0.544407 0.171153 0.183054 O\n0.581165 0.637184 0.996368 O\n0.799325 0.188487 0.661226 O\n",
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{
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"created_at": "2022-09-04T14:42:44.024079Z",
"structure_string": "Mg8 Cl4 O12\n1.0\n6.512546 0.000000 0.000000\n0.000000 7.471974 0.000000\n0.000000 0.000000 8.585562\nMg Cl O\n8 4 12\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.750000 0.276562 0.750226 Mg\n0.750000 0.776562 0.749774 Mg\n0.250000 0.723438 0.249774 Mg\n0.250000 0.223438 0.250226 Mg\n0.250000 0.243503 0.558837 Cl\n0.250000 0.743503 0.941163 Cl\n0.750000 0.756497 0.441163 Cl\n0.750000 0.256497 0.058837 Cl\n0.750000 0.335832 0.510691 O\n0.750000 0.835832 0.989309 O\n0.250000 0.664168 0.489309 O\n0.250000 0.164168 0.010691 O\n0.871773 0.028145 0.773087 O\n0.628227 0.528145 0.726913 O\n0.371773 0.971855 0.226913 O\n0.128227 0.471855 0.273087 O\n0.128227 0.971855 0.226913 O\n0.371773 0.471855 0.273087 O\n0.628227 0.028145 0.773087 O\n0.871773 0.528145 0.726913 O\n",
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{
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"structure_string": "Li4 Mn2 Sn2 S8\n1.0\n6.877299 0.000000 0.000000\n0.000000 6.484994 0.000000\n0.000000 6.442256 8.050245\nLi Mn Sn S\n4 2 2 8\ndirect\n0.338262 0.160999 0.231249 Li\n0.661738 0.160999 0.731249 Li\n0.831328 0.919746 0.475446 Li\n0.168672 0.919746 0.975446 Li\n0.171143 0.419633 0.473504 Mn\n0.828857 0.419633 0.973504 Mn\n0.671693 0.664826 0.228339 Sn\n0.328307 0.664826 0.728339 Sn\n0.337700 0.544241 0.228045 S\n0.662300 0.544241 0.728045 S\n0.838735 0.298864 0.475548 S\n0.161265 0.298864 0.975548 S\n0.832779 0.782070 0.980646 S\n0.167221 0.782070 0.480646 S\n0.676078 0.044550 0.222324 S\n0.323922 0.044550 0.722324 S\n",
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{
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{
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"structure_string": "Cd4 In4 Br12\n1.0\n4.199104 0.000000 0.000000\n0.000000 9.600932 0.000000\n0.000000 0.000000 15.681056\nCd In Br\n4 4 12\ndirect\n0.750000 0.332924 0.056343 Cd\n0.250000 0.667076 0.943657 Cd\n0.750000 0.832924 0.443657 Cd\n0.250000 0.167076 0.556343 Cd\n0.750000 0.058478 0.822287 In\n0.250000 0.941522 0.177713 In\n0.750000 0.558478 0.677713 In\n0.250000 0.441522 0.322287 In\n0.750000 0.834090 0.005734 Br\n0.250000 0.165910 0.994266 Br\n0.750000 0.334090 0.494266 Br\n0.250000 0.665910 0.505734 Br\n0.750000 0.212075 0.213277 Br\n0.250000 0.787925 0.786723 Br\n0.750000 0.712075 0.286723 Br\n0.250000 0.287925 0.713277 Br\n0.750000 0.477540 0.896374 Br\n0.250000 0.522460 0.103626 Br\n0.750000 0.977540 0.603626 Br\n0.250000 0.022460 0.396374 Br\n",
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{
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{
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{
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{
"id": "mp-706490",
"created_at": "2022-09-04T14:42:44.348993Z",
"structure_string": "Mo36 O104\n1.0\n8.219595 -0.000397 0.000106\n-4.110496 14.808133 -1.408590\n0.000256 0.014337 17.173153\nMo O\n36 104\ndirect\n0.770728 0.952475 0.083423 Mo\n0.539330 0.500167 0.751311 Mo\n0.654531 0.722463 0.162032 Mo\n0.292253 0.165148 0.134870 Mo\n0.377123 0.165257 0.631808 Mo\n0.461741 0.499978 0.248165 Mo\n0.730582 0.046845 0.917997 Mo\n0.229596 0.047067 0.917216 Mo\n0.039520 0.499551 0.748043 Mo\n0.483906 0.387757 0.043631 Mo\n0.874080 0.165111 0.634627 Mo\n0.432261 0.281122 0.340152 Mo\n0.594499 0.609981 0.453912 Mo\n0.149814 0.719341 0.159480 Mo\n0.128373 0.835520 0.365098 Mo\n0.095722 0.612723 0.457158 Mo\n0.406786 0.390141 0.545910 Mo\n0.818391 0.047923 0.417195 Mo\n0.984744 0.390600 0.046580 Mo\n0.067714 0.722337 0.662680 Mo\n0.181113 0.953118 0.583008 Mo\n0.569991 0.719478 0.660032 Mo\n0.961410 0.501191 0.252387 Mo\n0.271257 0.953545 0.082644 Mo\n0.906117 0.388416 0.543229 Mo\n0.517433 0.611039 0.956540 Mo\n0.933493 0.278514 0.337804 Mo\n0.707603 0.834618 0.865823 Mo\n0.345698 0.277966 0.837761 Mo\n0.790035 0.164955 0.131857 Mo\n0.212271 0.835002 0.868815 Mo\n0.623912 0.835527 0.368353 Mo\n0.850671 0.280737 0.840225 Mo\n0.683084 0.953089 0.582470 Mo\n0.016082 0.609630 0.953553 Mo\n0.317297 0.047868 0.418170 Mo\n0.690503 0.376293 0.531198 O\n0.844113 0.212140 0.733721 O\n0.280171 0.079302 0.530405 O\n0.502753 0.559568 0.853776 O\n0.935557 0.328148 0.938995 O\n0.049657 0.614961 0.705022 O\n0.368793 0.212676 0.234002 O\n0.720882 0.920679 0.969468 O\n0.836088 0.213578 0.232887 O\n0.058644 0.559875 0.354192 O\n0.339269 0.155043 0.378356 O\n0.722770 0.961198 0.833877 O\n0.471719 0.954870 0.575825 O\n0.751621 0.504273 0.762497 O\n0.326422 0.153334 0.877519 O\n0.246739 0.494000 0.736414 O\n0.687566 0.376143 0.031283 O\n0.607962 0.671530 0.561358 O\n0.055859 0.560821 0.853700 O\n0.375097 0.267105 0.084353 O\n0.981612 0.949782 0.083895 O\n0.447547 0.386236 0.294417 O\n0.864192 0.734724 0.674705 O\n0.644367 0.281307 0.346461 O\n0.568224 0.616061 0.205979 O\n0.426280 0.840833 0.878801 O\n0.062879 0.670808 0.061410 O\n0.944213 0.327576 0.439891 O\n0.555493 0.614540 0.705883 O\n0.942725 0.439735 0.646017 O\n0.111324 0.733873 0.415855 O\n0.031380 0.049593 0.416692 O\n0.772587 0.039489 0.166138 O\n0.619692 0.734890 0.418766 O\n0.505398 0.561403 0.354683 O\n0.128985 0.264045 0.826652 O\n0.798455 0.078154 0.030600 O\n0.871300 0.736975 0.173229 O\n0.204962 0.921934 0.970024 O\n0.056695 0.674388 0.560380 O\n0.584844 0.158590 0.621191 O\n0.718862 0.922081 0.469779 O\n0.360765 0.717592 0.152427 O\n0.278579 0.079038 0.031424 O\n0.384520 0.326594 0.939703 O\n0.313166 0.622105 0.968866 O\n0.517831 0.045317 0.925795 O\n0.630476 0.787942 0.766568 O\n0.921092 0.837309 0.861961 O\n0.200801 0.921796 0.469282 O\n0.500712 0.441159 0.146506 O\n0.999268 0.500360 0.500554 O\n0.484702 0.956488 0.075826 O\n0.310456 0.623079 0.470011 O\n0.892426 0.266706 0.583567 O\n0.754260 0.506872 0.263923 O\n0.248918 0.494378 0.236506 O\n0.804246 0.607440 0.444410 O\n0.059458 0.615362 0.206622 O\n0.968315 0.951877 0.582401 O\n0.944965 0.440073 0.145786 O\n0.430931 0.384715 0.794060 O\n0.276860 0.038625 0.167024 O\n0.940547 0.385441 0.794193 O\n0.357767 0.718834 0.653292 O\n0.638958 0.281290 0.846342 O\n0.801102 0.078893 0.531294 O\n0.084739 0.162417 0.638628 O\n0.381262 0.266178 0.582056 O\n0.528515 0.046230 0.425982 O\n0.762418 0.038398 0.666668 O\n0.623897 0.732587 0.916379 O\n0.239180 0.962380 0.333894 O\n0.576116 0.159623 0.122529 O\n0.229398 0.960292 0.834423 O\n0.917300 0.837914 0.361462 O\n0.266773 0.040072 0.665713 O\n0.803189 0.605414 0.944251 O\n0.000733 0.499450 0.999674 O\n0.503264 0.500364 0.499615 O\n0.395098 0.328357 0.438811 O\n0.382737 0.213353 0.733243 O\n0.197665 0.394086 0.554207 O\n0.887185 0.265717 0.081668 O\n0.619066 0.787320 0.267107 O\n0.816042 0.154057 0.878300 O\n0.416164 0.841957 0.378472 O\n0.115174 0.734522 0.919188 O\n0.951273 0.385207 0.294532 O\n0.662477 0.845487 0.621504 O\n0.197669 0.394423 0.055838 O\n0.669666 0.846298 0.122800 O\n0.171665 0.847235 0.623749 O\n0.500865 0.499917 0.999788 O\n0.732494 0.961054 0.334477 O\n0.186490 0.845269 0.120593 O\n0.137360 0.266260 0.327231 O\n0.494628 0.439865 0.645575 O\n0.017422 0.047396 0.917121 O\n0.078400 0.161696 0.138512 O\n0.617571 0.672773 0.060044 O\n0.158399 0.789236 0.265651 O\n0.167901 0.785971 0.767765 O\n0.826776 0.154366 0.377619 O\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.065379359931899,
"density_atomic": 0.06697282324162897,
"volume": 2090.4001537295026,
"volume_molar": 8.991917121774788,
"formula_full": "Mo36 O104",
"formula_reduced": "Mo9O26",
"formula_anonymous": "A9B26",
"energy": -1175.79546706,
"energy_per_atom": -8.398539050428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -989.07546706,
"band_gap": 0.4984000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0015787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.550000Z",
"spacegroup": 15
}
]
}