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{
"id": "mp-1199669",
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"structure_string": "Zn4 Si12 Ge4 H140 C52 Cl4 O4\n1.0\n-9.819856 0.000000 2.666931\n-0.048596 0.000000 -13.439910\n0.000000 -21.624009 0.000000\nZn Si Ge H C Cl O\n4 12 4 140 52 4 4\ndirect\n0.077014 0.573659 0.438021 Zn\n0.577014 0.073659 0.061979 Zn\n0.922986 0.426341 0.561979 Zn\n0.422986 0.926341 0.938021 Zn\n0.884487 0.753568 0.358326 Si\n0.384487 0.253568 0.141674 Si\n0.115513 0.246432 0.641674 Si\n0.615513 0.746432 0.858326 Si\n0.242907 0.872272 0.436899 Si\n0.742907 0.372272 0.063101 Si\n0.757093 0.127728 0.563101 Si\n0.257093 0.627728 0.936899 Si\n0.212635 0.720221 0.277573 Si\n0.712635 0.220221 0.222427 Si\n0.787365 0.279779 0.722427 Si\n0.287365 0.779779 0.777573 Si\n0.108553 0.729991 0.377287 Ge\n0.608553 0.229991 0.122713 Ge\n0.891447 0.270009 0.622713 Ge\n0.391447 0.770009 0.877287 Ge\n0.941621 0.904300 0.284469 H\n0.441621 0.404300 0.215531 H\n0.058379 0.095700 0.715531 H\n0.558379 0.595700 0.784469 H\n0.929191 0.946778 0.361508 H\n0.429191 0.446778 0.138492 H\n0.070809 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H\n0.390532 0.180370 0.920321 H\n0.884982 0.885880 0.328012 C\n0.384982 0.385880 0.171988 C\n0.115018 0.114120 0.671988 C\n0.615018 0.614120 0.828012 C\n0.788901 0.655913 0.300382 C\n0.288901 0.155913 0.199618 C\n0.211099 0.344087 0.699618 C\n0.711099 0.844087 0.800382 C\n0.778909 0.732970 0.431417 C\n0.278909 0.232970 0.068583 C\n0.221091 0.267030 0.568583 C\n0.721091 0.767030 0.931417 C\n0.156176 0.889082 0.512040 C\n0.656176 0.389082 0.987960 C\n0.843824 0.110918 0.487960 C\n0.343824 0.610918 0.012040 C\n0.280024 0.001075 0.395839 C\n0.780024 0.501075 0.104161 C\n0.719976 0.998925 0.604161 C\n0.219976 0.498925 0.895839 C\n0.411934 0.847603 0.458314 C\n0.911934 0.347603 0.041686 C\n0.588066 0.152397 0.541686 C\n0.088066 0.652397 0.958314 C\n0.141806 0.588920 0.241975 C\n0.641806 0.088920 0.258025 C\n0.858194 0.411080 0.758025 C\n0.358194 0.911080 0.741975 C\n0.182347 0.818435 0.220334 C\n0.682347 0.318435 0.279666 C\n0.817653 0.181565 0.779666 C\n0.317653 0.681565 0.720334 C\n0.403709 0.741443 0.282203 C\n0.903709 0.241443 0.217797 C\n0.596291 0.258557 0.717797 C\n0.096291 0.758557 0.782203 C\n0.360976 0.503845 0.423908 C\n0.860976 0.003845 0.076092 C\n0.639024 0.496155 0.576092 C\n0.139024 0.996155 0.923908 C\n0.427932 0.425525 0.394400 C\n0.927932 0.925525 0.105600 C\n0.572068 0.574475 0.605600 C\n0.072068 0.074475 0.894400 C\n0.309297 0.331730 0.377472 C\n0.809297 0.831730 0.122528 C\n0.690703 0.668270 0.622528 C\n0.190703 0.168270 0.877472 C\n0.178188 0.366985 0.386267 C\n0.678188 0.866985 0.113733 C\n0.821812 0.633015 0.613733 C\n0.321812 0.133015 0.886267 C\n0.877091 0.435542 0.452239 Cl\n0.377091 0.935542 0.047761 Cl\n0.122909 0.564458 0.547761 Cl\n0.622909 0.064458 0.952239 Cl\n0.217862 0.473321 0.407609 O\n0.717862 0.973321 0.092391 O\n0.782138 0.526679 0.592391 O\n0.282138 0.026679 0.907609 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ge-H-O-Si-Zn",
"density": 1.0815868570171931,
"density_atomic": 0.07701205642557124,
"volume": 2856.6955644486693,
"volume_molar": 7.819737635262518,
"formula_full": "Zn4 Si12 Ge4 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi3GeH35C13ClO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -1124.0588215,
"energy_per_atom": -5.109358279545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.3108215,
"band_gap": 3.584,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.596000Z",
"spacegroup": 14
},
{
"id": "mp-1200162",
"created_at": "2022-09-04T14:48:17.540656Z",
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"updated_at": "2021-11-28T01:34:56.947000Z",
"spacegroup": 221
},
{
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"created_at": "2022-09-04T14:45:19.436949Z",
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"density_atomic": 0.09542756190734424,
"volume": 2263.4969990087984,
"volume_molar": 6.31069330456878,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.64813193,
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"band_gap": 5.3634,
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"total_magnetization": 6.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.572000Z",
"spacegroup": 61
},
{
"id": "mp-1200383",
"created_at": "2022-09-04T14:39:24.643461Z",
"structure_string": "In6 Sn12 P6 H144 C48\n1.0\n13.375701 0.000000 0.000000\n-6.613283 11.873313 0.000000\n-0.622550 -7.453562 19.427964\nIn Sn P H C\n6 12 6 144 48\ndirect\n0.587508 0.903792 0.808492 In\n0.412492 0.096208 0.191508 In\n0.432537 0.472784 0.735152 In\n0.567463 0.527216 0.264848 In\n0.204628 0.644656 0.706061 In\n0.795372 0.355344 0.293939 In\n0.601842 0.736316 0.941635 Sn\n0.398158 0.263684 0.058365 Sn\n0.788660 0.727623 0.801096 Sn\n0.211340 0.272377 0.198904 Sn\n0.068137 0.317350 0.739417 Sn\n0.931863 0.682650 0.260583 Sn\n0.147531 0.318240 0.560250 Sn\n0.852469 0.681760 0.439750 Sn\n0.487127 0.814921 0.591677 Sn\n0.512873 0.185079 0.408323 Sn\n0.397010 0.016116 0.726197 Sn\n0.602990 0.983884 0.273803 Sn\n0.588652 0.706483 0.813182 P\n0.411348 0.293517 0.186818 P\n0.229372 0.452602 0.688187 P\n0.770628 0.547398 0.311813 P\n0.414116 0.829177 0.704095 P\n0.585884 0.170823 0.295905 P\n0.777911 0.975938 0.745225 H\n0.222089 0.024062 0.254775 H\n0.765023 0.103544 0.787016 H\n0.234977 0.896456 0.212984 H\n0.828860 0.053218 0.836147 H\n0.171140 0.946782 0.163853 H\n0.437306 0.900344 0.898506 H\n0.562694 0.099656 0.101494 H\n0.584031 0.000818 0.946464 H\n0.415969 0.999182 0.053536 H\n0.520531 0.048354 0.896045 H\n0.479469 0.951646 0.103955 H\n0.695384 0.980194 0.990732 H\n0.304616 0.019806 0.009268 H\n0.728695 0.937091 0.057544 H\n0.271305 0.062909 0.942456 H\n0.811940 0.950809 0.991678 H\n0.188060 0.049191 0.008322 H\n0.399930 0.738435 0.955542 H\n0.600070 0.261565 0.044458 H\n0.370778 0.588774 0.940220 H\n0.629222 0.411226 0.059780 H\n0.442891 0.703027 0.023596 H\n0.557109 0.296973 0.976405 H\n0.602426 0.535154 0.942217 H\n0.397574 0.464846 0.057783 H\n0.750864 0.657336 0.960101 H\n0.249136 0.342664 0.039899 H\n0.668371 0.649219 0.026197 H\n0.331629 0.350781 0.973803 H\n0.774049 0.693885 0.663762 H\n0.225951 0.306115 0.336238 H\n0.854183 0.852814 0.713034 H\n0.145817 0.147186 0.286966 H\n0.923537 0.767142 0.706182 H\n0.076463 0.232858 0.293818 H\n0.754734 0.536786 0.837835 H\n0.245266 0.463214 0.162165 H\n0.716070 0.488564 0.746242 H\n0.283930 0.511436 0.253758 H\n0.866331 0.571486 0.788431 H\n0.133669 0.428514 0.211569 H\n0.910787 0.859540 0.935680 H\n0.089213 0.140460 0.064320 H\n0.010900 0.872995 0.879427 H\n0.989100 0.127005 0.120573 H\n0.941292 0.958819 0.888813 H\n0.058708 0.041181 0.111187 H\n0.360183 0.400658 0.846039 H\n0.639817 0.599342 0.153961 H\n0.332432 0.272008 0.774821 H\n0.667568 0.727992 0.225179 H\n0.476808 0.377025 0.825237 H\n0.523192 0.622975 0.174763 H\n0.519015 0.481067 0.614977 H\n0.480985 0.518933 0.385023 H\n0.588697 0.433709 0.662496 H\n0.411303 0.566291 0.337504 H\n0.444689 0.329182 0.612830 H\n0.555311 0.670818 0.387170 H\n0.104006 0.128466 0.701166 H\n0.895994 0.871534 0.298834 H\n0.955841 0.073700 0.711089 H\n0.044159 0.926300 0.288911 H\n0.996408 0.102579 0.634652 H\n0.003592 0.897421 0.365348 H\n0.884202 0.305842 0.667664 H\n0.115798 0.694158 0.332336 H\n0.846138 0.272930 0.743593 H\n0.153862 0.727070 0.256407 H\n0.940699 0.425275 0.749945 H\n0.059301 0.574725 0.250055 H\n0.192414 0.358630 0.861582 H\n0.807586 0.641370 0.138418 H\n0.140389 0.461112 0.875601 H\n0.859611 0.538888 0.124399 H\n0.042849 0.307090 0.866271 H\n0.957151 0.692910 0.133729 H\n0.203324 0.501888 0.514311 H\n0.796676 0.498112 0.485689 H\n0.318250 0.469387 0.508337 H\n0.681750 0.530613 0.491663 H\n0.185137 0.375672 0.444855 H\n0.814863 0.624328 0.555145 H\n0.934878 0.302372 0.544637 H\n0.065122 0.697628 0.455363 H\n0.930807 0.182929 0.476373 H\n0.069193 0.817071 0.523627 H\n0.914765 0.170586 0.558849 H\n0.085235 0.829414 0.441151 H\n0.277961 0.210248 0.541331 H\n0.722039 0.789752 0.458669 H\n0.140065 0.111526 0.557240 H\n0.859935 0.888474 0.442760 H\n0.149667 0.124208 0.474181 H\n0.850333 0.875792 0.525819 H\n0.096127 0.581568 0.571467 H\n0.903873 0.418432 0.428533 H\n0.986620 0.528180 0.620088 H\n0.013380 0.471820 0.379912 H\n0.062879 0.682857 0.628978 H\n0.937121 0.317143 0.371022 H\n0.253447 0.712541 0.848654 H\n0.746553 0.287459 0.151346 H\n0.174636 0.776610 0.826489 H\n0.825364 0.223390 0.173511 H\n0.098933 0.621880 0.817658 H\n0.901067 0.378120 0.182342 H\n0.329235 0.823430 0.510127 H\n0.670765 0.176570 0.489873 H\n0.393347 0.749167 0.456947 H\n0.606653 0.250833 0.543053 H\n0.279666 0.668948 0.496592 H\n0.720334 0.331052 0.503408 H\n0.616856 0.726170 0.624457 H\n0.383144 0.273830 0.375543 H\n0.476112 0.603109 0.575330 H\n0.523888 0.396891 0.424670 H\n0.584882 0.683160 0.532718 H\n0.415118 0.316840 0.467282 H\n0.704152 0.019153 0.643551 H\n0.295848 0.980847 0.356449 H\n0.668242 0.981002 0.552618 H\n0.331758 0.018998 0.447382 H\n0.607735 0.055321 0.608746 H\n0.392265 0.944679 0.391254 H\n0.630125 0.186147 0.757940 H\n0.369875 0.813853 0.242060 H\n0.552424 0.256763 0.795946 H\n0.447576 0.743237 0.204054 H\n0.582670 0.171605 0.835833 H\n0.417330 0.828395 0.164167 H\n0.426489 0.052955 0.603238 H\n0.573511 0.947045 0.396762 H\n0.273519 0.960970 0.599976 H\n0.726481 0.039030 0.400024 H\n0.348990 0.120279 0.645447 H\n0.651010 0.879721 0.354553 H\n0.272867 0.987304 0.828060 H\n0.727133 0.012696 0.171940 H\n0.250119 0.078886 0.790069 H\n0.749881 0.921114 0.209931 H\n0.173578 0.918576 0.746957 H\n0.826422 0.081424 0.253043 H\n0.760756 0.023429 0.792027 C\n0.239244 0.976571 0.207973 C\n0.524894 0.970713 0.898125 C\n0.475106 0.029287 0.101875 C\n0.724739 0.924076 0.002870 C\n0.275261 0.075924 0.997130 C\n0.432845 0.685200 0.968176 C\n0.567155 0.314800 0.031824 C\n0.663539 0.631624 0.970945 C\n0.336461 0.368376 0.029055 C\n0.840989 0.765021 0.709601 C\n0.159011 0.234979 0.290399 C\n0.780286 0.560735 0.792641 C\n0.219714 0.439265 0.207359 C\n0.929763 0.872269 0.886952 C\n0.070237 0.127731 0.113048 C\n0.395796 0.368046 0.803507 C\n0.604204 0.631954 0.196493 C\n0.504881 0.423876 0.645543 C\n0.495119 0.576124 0.354457 C\n0.025760 0.132716 0.690340 C\n0.974240 0.867284 0.309660 C\n0.915861 0.331558 0.722677 C\n0.084139 0.668442 0.277323 C\n0.117910 0.367768 0.849301 C\n0.882090 0.632232 0.150699 C\n0.223181 0.429969 0.499508 C\n0.776819 0.570031 0.500492 C\n0.958927 0.233314 0.532000 C\n0.041073 0.766686 0.468000 C\n0.183404 0.173330 0.529784 C\n0.816596 0.826670 0.470216 C\n0.071893 0.604222 0.621383 C\n0.928107 0.395778 0.378617 C\n0.180486 0.695333 0.812562 C\n0.819514 0.304667 0.187438 C\n0.356011 0.757108 0.503099 C\n0.643989 0.242892 0.496901 C\n0.548963 0.691665 0.579339 C\n0.451037 0.308335 0.420661 C\n0.634804 0.988922 0.600241 C\n0.365196 0.011078 0.399759 C\n0.560653 0.177344 0.786494 C\n0.439347 0.822656 0.213506 C\n0.356665 0.040078 0.632078 C\n0.643335 0.959922 0.367922 C\n0.256099 0.998033 0.779521 C\n0.743901 0.001967 0.220479 C\n",
"nsites": 216,
"nelements": 5,
"elements": [
"In",
"Sn",
"P",
"H",
"C"
],
"chemical_system": "C-H-In-P-Sn",
"density": 1.625824433474115,
"density_atomic": 0.0700064398647539,
"volume": 3085.430432075855,
"volume_molar": 8.602266836642787,
"formula_full": "In6 Sn12 P6 H144 C48",
"formula_reduced": "InSn2P(H3C)8",
"formula_anonymous": "ABC2D8E24",
"energy": -1048.32177941,
"energy_per_atom": -4.853341571342593,
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"updated_at": "2021-11-28T01:34:30.053000Z",
"spacegroup": 2
}
]
}