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{
"id": "mp-720800",
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"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.794909 -8.387792 0.000000\n9.794909 8.387792 0.000000\n2.612090 0.000000 12.628234\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.698168 0.921458 0.921458 Mo\n0.921458 0.698168 0.921458 Mo\n0.921458 0.921458 0.698168 Mo\n0.301832 0.078542 0.078542 Mo\n0.078542 0.301832 0.078542 Mo\n0.078542 0.078542 0.301832 Mo\n0.518783 0.950126 0.742508 Mo\n0.742508 0.518783 0.950126 Mo\n0.950126 0.742508 0.518783 Mo\n0.742508 0.950126 0.518783 Mo\n0.518783 0.742508 0.950126 Mo\n0.950126 0.518783 0.742508 Mo\n0.481217 0.049874 0.257492 Mo\n0.257492 0.481217 0.049874 Mo\n0.049874 0.257492 0.481217 Mo\n0.257492 0.049874 0.481217 Mo\n0.481217 0.257492 0.049874 Mo\n0.049874 0.481217 0.257492 Mo\n0.547945 0.754712 0.547945 Mo\n0.547945 0.547945 0.754712 Mo\n0.754712 0.547945 0.547945 Mo\n0.452055 0.245288 0.452055 Mo\n0.452055 0.452055 0.245288 Mo\n0.245288 0.452055 0.452055 Mo\n0.734565 0.734565 0.734565 P\n0.265435 0.265435 0.265435 P\n0.290887 0.192108 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"elements": [
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"formula_full": "Mo24 P2 H48 C12 N6 O80",
"formula_reduced": "Mo12PH24C6N3O40",
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"energy": -1225.3877530999998,
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"updated_at": "2021-11-28T01:34:52.343000Z",
"spacegroup": 166
},
{
"id": "mp-680466",
"created_at": "2022-09-04T14:47:33.178287Z",
"structure_string": "In2 Bi74 Br96\n1.0\n11.459428 -19.848311 0.000000\n11.459428 19.848311 0.000000\n0.000000 0.000000 13.387910\nIn Bi Br\n2 74 96\ndirect\n0.666667 0.333333 0.988405 In\n0.333333 0.666667 0.488405 In\n0.692741 0.193039 0.768284 Bi\n0.259520 0.242611 0.715209 Bi\n0.762119 0.563304 0.585553 Bi\n0.716650 0.886024 0.198276 Bi\n0.478020 0.193611 0.194979 Bi\n0.198815 0.762119 0.085553 Bi\n0.499702 0.692741 0.268284 Bi\n0.715591 0.521980 0.194979 Bi\n0.882208 0.670697 0.896111 Bi\n0.113976 0.830627 0.198276 Bi\n0.734578 0.582969 0.817067 Bi\n0.983092 0.740480 0.715209 Bi\n0.446352 0.407513 0.164852 Bi\n0.592487 0.038839 0.164852 Bi\n0.169373 0.283350 0.198276 Bi\n0.242611 0.983092 0.215209 Bi\n0.397439 0.359125 0.798994 Bi\n0.961686 0.602561 0.798994 Bi\n0.801185 0.237881 0.585553 Bi\n0.956662 0.872171 0.055893 Bi\n0.417031 0.151609 0.817067 Bi\n0.359125 0.961686 0.298994 Bi\n0.127829 0.084491 0.055893 Bi\n0.563304 0.801185 0.085553 Bi\n0.307259 0.806961 0.268284 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Br\n0.488380 0.915733 0.238183 Br\n0.221873 0.632710 0.059757 Br\n0.585364 0.478180 0.278427 Br\n0.645345 0.434897 0.988802 Br\n0.333333 0.666667 0.287943 Br\n0.027044 0.356061 0.835900 Br\n0.511160 0.022570 0.004824 Br\n0.521820 0.107184 0.278427 Br\n0.844185 0.078889 0.176937 Br\n0.630785 0.864090 0.821640 Br\n0.107184 0.585364 0.778427 Br\n0.230769 0.523129 0.863302 Br\n0.789552 0.354655 0.988802 Br\n0.959385 0.882484 0.684340 Br\n0.882484 0.923099 0.184340 Br\n0.040615 0.117516 0.184340 Br\n0.353842 0.026045 0.552442 Br\n",
"nsites": 172,
"nelements": 3,
"elements": [
"In",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-In",
"density": 6.370669005680242,
"density_atomic": 0.028242242036314973,
"volume": 6090.168046107519,
"volume_molar": 21.32316815448468,
"formula_full": "In2 Bi74 Br96",
"formula_reduced": "InBi37Br48",
"formula_anonymous": "AB37C48",
"energy": -592.1698953,
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"band_gap": 1.3743999999999998,
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"updated_at": "2021-11-28T01:38:11.209000Z",
"spacegroup": 173
},
{
"id": "mp-686109",
"created_at": "2022-09-04T14:39:42.178936Z",
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"density": 4.870204794395506,
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"updated_at": "2021-11-28T01:34:34.657000Z",
"spacegroup": 1
},
{
"id": "mp-1212343",
"created_at": "2022-09-04T14:45:30.809591Z",
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"updated_at": "2021-11-28T01:37:03.137000Z",
"spacegroup": 144
},
{
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"updated_at": "2021-11-28T01:34:28.622000Z",
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},
{
"id": "mp-1196506",
"created_at": "2022-09-04T14:43:03.916342Z",
"structure_string": "Zr10 Si12 H72 C24 Br40 O12\n1.0\n-10.173764 0.000000 1.301801\n-0.076300 0.000000 -14.186231\n0.000000 -23.750825 0.000000\nZr Si H C Br O\n10 12 72 24 40 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.838877 0.099855 0.810321 Zr\n0.161123 0.400145 0.310321 Zr\n0.161123 0.900145 0.189679 Zr\n0.838877 0.599855 0.689679 Zr\n0.091190 0.950414 0.866664 Zr\n0.908810 0.549586 0.366664 Zr\n0.908810 0.049586 0.133336 Zr\n0.091190 0.450414 0.633336 Zr\n0.648130 0.156619 0.418362 Si\n0.351870 0.343381 0.918362 Si\n0.351870 0.843381 0.581638 Si\n0.648130 0.656619 0.081638 Si\n0.486253 0.227817 0.525724 Si\n0.513747 0.272183 0.025724 Si\n0.513747 0.772183 0.474276 Si\n0.486253 0.727817 0.974276 Si\n0.336317 0.065809 0.610924 Si\n0.663683 0.434191 0.110924 Si\n0.663683 0.934191 0.389076 Si\n0.336317 0.565809 0.889076 Si\n0.569639 0.281219 0.360878 H\n0.430361 0.218781 0.860878 H\n0.430361 0.718781 0.639122 H\n0.569639 0.781219 0.139122 H\n0.619118 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],
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"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
"formula_anonymous": "A5B6C6D12E20F36",
"energy": -915.36030337,
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"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"id": "mp-1196830",
"created_at": "2022-09-04T14:41:49.416639Z",
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{
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{
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C\n0.635088 0.828720 0.348294 C\n0.454905 0.577661 0.720646 C\n0.365549 0.172597 0.651521 C\n0.948755 0.870635 0.942432 O\n0.611826 0.972497 0.047382 O\n0.566904 0.427395 0.956209 O\n0.933170 0.408696 0.206766 O\n0.372530 0.843487 0.332924 O\n0.859425 0.849873 0.073801 O\n0.179813 0.632797 0.667083 O\n0.725892 0.960687 0.925095 O\n0.512200 0.130475 0.170135 O\n0.007006 0.427517 0.057363 O\n0.393560 0.144215 0.296311 O\n0.435838 0.574480 0.047802 O\n0.903081 0.652239 0.300347 O\n0.539307 0.301788 0.576084 O\n0.527424 0.063911 0.454910 O\n0.272611 0.301429 0.207559 O\n0.353732 0.595107 0.203180 O\n0.033408 0.678415 0.167812 O\n0.962107 0.223862 0.422151 O\n0.243397 0.216562 0.800853 O\n0.091484 0.228965 0.294456 O\n0.926411 0.890158 0.456502 O\n0.486003 0.869081 0.829869 O\n0.142688 0.148784 0.924893 O\n0.928092 0.552081 0.558073 O\n0.274402 0.038742 0.075448 O\n0.651335 0.281044 0.422432 O\n0.064608 0.592577 0.790977 O\n0.487554 0.533293 0.666966 O\n0.460439 0.701305 0.422268 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O\n0.868345 0.012725 0.833667 O\n0.218157 0.728438 0.077645 O\n0.558672 0.086248 0.797664 O\n0.346688 0.459460 0.832818 O\n0.659277 0.540463 0.170674 O\n0.509681 0.465409 0.331566 O\n0.135171 0.992890 0.170060 O\n0.040828 0.013850 0.669827 O\n0.445356 0.917743 0.202250 O\n",
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"elements": [
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"formula_full": "Mn8 In8 Fe8 C72 O72",
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"updated_at": "2021-11-28T01:37:40.135000Z",
"spacegroup": 2
},
{
"id": "mp-667374",
"created_at": "2022-09-04T14:47:40.842838Z",
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"elements": [
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"formula_full": "Na24 Al24 Si24 O96",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:38:20.397000Z",
"spacegroup": 169
}
]
}