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{
"id": "mp-1197697",
"created_at": "2022-09-04T14:44:05.982151Z",
"structure_string": "Mg24 H48 C48 O96\n1.0\n14.237659 0.000000 0.000000\n0.000000 7.655339 0.000000\n0.000000 0.000000 25.466350\nMg H C O\n24 48 48 96\ndirect\n0.959541 0.847470 0.670168 Mg\n0.040459 0.152530 0.170168 Mg\n0.540459 0.847470 0.170168 Mg\n0.459541 0.152530 0.670168 Mg\n0.840884 0.176568 0.624673 Mg\n0.159116 0.823432 0.124673 Mg\n0.659116 0.176568 0.124673 Mg\n0.340884 0.823432 0.624673 Mg\n0.834715 0.509398 0.704855 Mg\n0.165285 0.490602 0.204855 Mg\n0.665285 0.509398 0.204855 Mg\n0.334715 0.490602 0.704855 Mg\n0.581305 0.487027 0.386928 Mg\n0.418695 0.512973 0.886928 Mg\n0.918695 0.487027 0.886928 Mg\n0.081305 0.512973 0.386928 Mg\n0.589217 0.821144 0.463664 Mg\n0.410783 0.178856 0.963664 Mg\n0.910783 0.821144 0.963664 Mg\n0.089217 0.178856 0.463664 Mg\n0.708124 0.154608 0.422843 Mg\n0.291876 0.845392 0.922843 Mg\n0.791876 0.154608 0.922843 Mg\n0.208124 0.845392 0.422843 Mg\n0.000316 0.282251 0.756420 H\n0.999684 0.717749 0.256420 H\n0.499684 0.282251 0.256420 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H\n0.428566 0.046571 0.405065 H\n0.571434 0.953429 0.905065 H\n0.071434 0.046571 0.905065 H\n0.928566 0.953429 0.405065 H\n0.364433 0.525823 0.419209 H\n0.635567 0.474177 0.919209 H\n0.135567 0.525823 0.919209 H\n0.864433 0.474177 0.419209 H\n0.772278 0.199195 0.302603 H\n0.227722 0.800805 0.802603 H\n0.727722 0.199195 0.802603 H\n0.272278 0.800805 0.302603 H\n0.972779 0.204113 0.723343 C\n0.027221 0.795887 0.223343 C\n0.527221 0.204113 0.223343 C\n0.472779 0.795887 0.723343 C\n0.744455 0.869355 0.686682 C\n0.255545 0.130645 0.186682 C\n0.755545 0.869355 0.186682 C\n0.244455 0.130645 0.686682 C\n0.013179 0.016530 0.565032 C\n0.986821 0.983470 0.065032 C\n0.486821 0.016530 0.065032 C\n0.513179 0.983470 0.565032 C\n0.650791 0.342111 0.667267 C\n0.349209 0.657889 0.167267 C\n0.849209 0.342111 0.167267 C\n0.150791 0.657889 0.667267 C\n0.912559 0.543509 0.592805 C\n0.087441 0.456491 0.092805 C\n0.587441 0.543509 0.092805 C\n0.412559 0.456491 0.592805 C\n0.977398 0.682041 0.782228 C\n0.022602 0.317959 0.282228 C\n0.522602 0.682041 0.282228 C\n0.477398 0.317959 0.782228 C\n0.747970 0.981341 0.532258 C\n0.252030 0.018659 0.032258 C\n0.752030 0.981341 0.032258 C\n0.247970 0.018659 0.532258 C\n0.722672 0.795129 0.368069 C\n0.277328 0.204871 0.868069 C\n0.777328 0.795129 0.868069 C\n0.222672 0.204871 0.368069 C\n0.667299 0.463744 0.498268 C\n0.332701 0.536256 0.998268 C\n0.832701 0.463744 0.998268 C\n0.167299 0.536256 0.498268 C\n0.493188 0.126208 0.404298 C\n0.506812 0.873792 0.904298 C\n0.006812 0.126208 0.904298 C\n0.993188 0.873792 0.404298 C\n0.398082 0.653180 0.427720 C\n0.601918 0.346820 0.927720 C\n0.101918 0.653180 0.927720 C\n0.898082 0.346820 0.427720 C\n0.726599 0.313588 0.310284 C\n0.273401 0.686412 0.810284 C\n0.773401 0.313588 0.810284 C\n0.226599 0.686412 0.310284 C\n0.000161 0.048895 0.718721 O\n0.999839 0.951105 0.218721 O\n0.499839 0.048895 0.218721 O\n0.500161 0.951105 0.718721 O\n0.914349 0.281107 0.692632 O\n0.085651 0.718893 0.192632 O\n0.585651 0.281107 0.192632 O\n0.414349 0.718893 0.692632 O\n0.818727 0.948439 0.670604 O\n0.181273 0.051561 0.170604 O\n0.681273 0.948439 0.170604 O\n0.318727 0.051561 0.670604 O\n0.741678 0.715300 0.703609 O\n0.258322 0.284700 0.203609 O\n0.758322 0.715300 0.203609 O\n0.241678 0.284700 0.703609 O\n0.955831 0.013622 0.604098 O\n0.044169 0.986378 0.104098 O\n0.544169 0.013622 0.104098 O\n0.455831 0.986378 0.604098 O\n0.004772 0.110687 0.525328 O\n0.995228 0.889313 0.025328 O\n0.495228 0.110687 0.025328 O\n0.504772 0.889313 0.525328 O\n0.740115 0.343662 0.660869 O\n0.259885 0.656338 0.160869 O\n0.759885 0.343662 0.160869 O\n0.240115 0.656338 0.660869 O\n0.598050 0.216117 0.655625 O\n0.401950 0.783883 0.155625 O\n0.901950 0.216117 0.155625 O\n0.098050 0.783883 0.655625 O\n0.902578 0.620893 0.637127 O\n0.097422 0.379107 0.137127 O\n0.597422 0.620893 0.137127 O\n0.402578 0.379107 0.637127 O\n0.887209 0.391212 0.582630 O\n0.112791 0.608788 0.082630 O\n0.612791 0.391212 0.082630 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O\n0.568899 0.050070 0.419631 O\n0.431101 0.949930 0.919631 O\n0.931101 0.050070 0.919631 O\n0.068899 0.949930 0.419631 O\n0.488064 0.281777 0.388887 O\n0.511936 0.718223 0.888887 O\n0.011936 0.281777 0.888887 O\n0.988064 0.718223 0.388887 O\n0.488107 0.652284 0.430138 O\n0.511893 0.347716 0.930138 O\n0.011893 0.652284 0.930138 O\n0.988107 0.347716 0.430138 O\n0.347578 0.785804 0.433715 O\n0.652422 0.214196 0.933715 O\n0.152422 0.785804 0.933715 O\n0.847578 0.214196 0.433715 O\n0.688573 0.319565 0.355897 O\n0.311427 0.680435 0.855897 O\n0.811427 0.319565 0.855897 O\n0.188573 0.680435 0.355897 O\n0.716479 0.426395 0.275156 O\n0.283521 0.573605 0.775156 O\n0.783521 0.426395 0.775156 O\n0.216479 0.573605 0.275156 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.6416794177207203,
"density_atomic": 0.07781871107222606,
"volume": 2775.682056716712,
"volume_molar": 7.738679653034418,
"formula_full": "Mg24 H48 C48 O96",
"formula_reduced": "MgH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -1479.54974857,
"energy_per_atom": -6.849767354490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.59774857,
"band_gap": 4.7464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1051635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.224000Z",
"spacegroup": 29
},
{
"id": "mp-1197658",
"created_at": "2022-09-04T14:41:27.679011Z",
"structure_string": "Ba32 Cu64 P120\n1.0\n-0.000000 -10.168773 0.000000\n-14.208785 0.000000 0.000000\n0.000000 0.000000 -28.205812\nBa Cu P\n32 64 120\ndirect\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.005204 -0.000000 0.250000 Ba\n0.494796 0.500000 0.750000 Ba\n0.994796 -0.000000 0.750000 Ba\n0.505204 0.500000 0.250000 Ba\n0.991143 0.621780 0.315024 Ba\n0.508857 0.878220 0.815024 Ba\n0.508857 0.121780 0.684976 Ba\n0.991143 0.378220 0.184976 Ba\n0.008857 0.378220 0.684976 Ba\n0.491143 0.121780 0.184976 Ba\n0.491143 0.878220 0.315024 Ba\n0.008857 0.621780 0.815024 Ba\n0.008586 0.874442 0.441076 Ba\n0.491414 0.625558 0.941076 Ba\n0.491414 0.374442 0.558924 Ba\n0.008586 0.125558 0.058924 Ba\n0.991414 0.125558 0.558924 Ba\n0.508586 0.374442 0.058924 Ba\n0.508586 0.625558 0.441076 Ba\n0.991414 0.874442 0.941076 Ba\n0.253555 0.750651 0.123902 Ba\n0.246445 0.749349 0.623902 Ba\n0.246445 0.250651 0.876098 Ba\n0.253555 0.249349 0.376098 Ba\n0.746445 0.249349 0.876098 Ba\n0.753555 0.250651 0.376098 Ba\n0.753555 0.749349 0.123902 Ba\n0.746445 0.750651 0.623902 Ba\n0.184822 0.813530 0.249412 Cu\n0.315178 0.686470 0.749412 Cu\n0.315178 0.313530 0.750588 Cu\n0.184822 0.186470 0.250588 Cu\n0.815178 0.186470 0.750588 Cu\n0.684822 0.313530 0.250588 Cu\n0.684822 0.686470 0.249412 Cu\n0.815178 0.813530 0.749412 Cu\n0.319299 0.998647 0.407005 Cu\n0.180701 0.501353 0.907005 Cu\n0.180701 0.498647 0.592995 Cu\n0.319299 0.001353 0.092995 Cu\n0.680701 0.001353 0.592995 Cu\n0.819299 0.498647 0.092995 Cu\n0.819299 0.501353 0.407005 Cu\n0.680701 0.998647 0.907005 Cu\n0.005411 0.283416 0.454369 Cu\n0.494589 0.216584 0.954369 Cu\n0.494589 0.783416 0.545631 Cu\n0.005411 0.716584 0.045631 Cu\n0.994589 0.716584 0.545631 Cu\n0.505411 0.783416 0.045631 Cu\n0.505411 0.216584 0.454369 Cu\n0.994589 0.283416 0.954369 Cu\n0.003160 0.092991 0.357113 Cu\n0.496840 0.407009 0.857113 Cu\n0.496840 0.592991 0.642887 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Cu\n0.620833 0.156913 0.077830 Cu\n0.379167 0.156913 0.577830 Cu\n0.120833 0.343087 0.077830 Cu\n0.120833 0.656913 0.422170 Cu\n0.379167 0.843087 0.922170 Cu\n0.004567 0.403885 0.392832 P\n0.495433 0.096115 0.892832 P\n0.495433 0.903885 0.607168 P\n0.004567 0.596115 0.107168 P\n0.995433 0.596115 0.607168 P\n0.504567 0.903885 0.107168 P\n0.504567 0.096115 0.392832 P\n0.995433 0.403885 0.892832 P\n0.255489 0.751460 0.375512 P\n0.244511 0.748540 0.875512 P\n0.244511 0.251460 0.624488 P\n0.255489 0.248540 0.124488 P\n0.744511 0.248540 0.624488 P\n0.755489 0.251460 0.124488 P\n0.755489 0.748540 0.375512 P\n0.744511 0.751460 0.875512 P\n0.192042 0.314640 0.500606 P\n0.307958 0.185360 0.000606 P\n0.307958 0.814640 0.499394 P\n0.192042 0.685360 0.999394 P\n0.807958 0.685360 0.499394 P\n0.692042 0.814640 0.999394 P\n0.692042 0.185360 0.500606 P\n0.807958 0.314640 0.000606 P\n0.187007 0.995477 0.342485 P\n0.312993 0.504523 0.842485 P\n0.312993 0.495477 0.657515 P\n0.187007 0.004523 0.157515 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"nelements": 3,
"elements": [
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"Cu",
"P"
],
"chemical_system": "Ba-Cu-P",
"density": 4.962153755561467,
"density_atomic": 0.05300168161141934,
"volume": 4075.342393541383,
"volume_molar": 11.36216923106552,
"formula_full": "Ba32 Cu64 P120",
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},
{
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{
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"created_at": "2022-09-04T14:39:24.643461Z",
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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",
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"elements": [
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{
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"band_gap": 0.4334,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0119228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.711000Z",
"spacegroup": 152
},
{
"id": "mp-1199731",
"created_at": "2022-09-04T14:44:10.194263Z",
"structure_string": "Ba32 P120 Au64\n1.0\n0.000000 -10.624650 0.000000\n-14.858560 0.000000 0.000000\n0.000000 0.000000 -29.451505\nBa P Au\n32 120 64\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.004795 0.000000 0.250000 Ba\n0.495205 0.500000 0.750000 Ba\n0.995205 -0.000000 0.750000 Ba\n0.504795 0.500000 0.250000 Ba\n0.990919 0.624196 0.312899 Ba\n0.509081 0.875804 0.812899 Ba\n0.509081 0.124196 0.687101 Ba\n0.990919 0.375804 0.187101 Ba\n0.009081 0.375804 0.687101 Ba\n0.490919 0.124196 0.187101 Ba\n0.490919 0.875804 0.312899 Ba\n0.009081 0.624196 0.812899 Ba\n0.007837 0.875507 0.439924 Ba\n0.492163 0.624493 0.939924 Ba\n0.492163 0.375507 0.560076 Ba\n0.007837 0.124493 0.060076 Ba\n0.992163 0.124493 0.560076 Ba\n0.507837 0.375507 0.060076 Ba\n0.507837 0.624493 0.439924 Ba\n0.992163 0.875507 0.939924 Ba\n0.255696 0.750366 0.123984 Ba\n0.244304 0.749634 0.623984 Ba\n0.244304 0.250366 0.876016 Ba\n0.255696 0.249634 0.376016 Ba\n0.744304 0.249634 0.876016 Ba\n0.755696 0.250366 0.376016 Ba\n0.755696 0.749634 0.123984 Ba\n0.744304 0.750366 0.623984 Ba\n0.188088 0.992876 0.339017 P\n0.311912 0.507124 0.839017 P\n0.311912 0.492876 0.660983 P\n0.188088 0.007124 0.160983 P\n0.811912 0.007124 0.660983 P\n0.688088 0.492876 0.160983 P\n0.688088 0.507124 0.339017 P\n0.811912 0.992876 0.839017 P\n0.308675 0.508991 0.157531 P\n0.191325 0.991009 0.657531 P\n0.191325 0.008991 0.842469 P\n0.308675 0.491009 0.342469 P\n0.691325 0.491009 0.842469 P\n0.808675 0.008991 0.342469 P\n0.808675 0.991009 0.157531 P\n0.691325 0.508991 0.657531 P\n0.198336 0.312429 0.503352 P\n0.301664 0.187571 0.003352 P\n0.301664 0.812429 0.496648 P\n0.198336 0.687571 0.996648 P\n0.801664 0.687571 0.496648 P\n0.698336 0.812429 0.996648 P\n0.698336 0.187571 0.503352 P\n0.801664 0.312429 0.003352 P\n0.690301 0.811762 0.500378 P\n0.809699 0.688238 0.000378 P\n0.809699 0.311762 0.499622 P\n0.690301 0.188238 0.999622 P\n0.309699 0.188238 0.499622 P\n0.190301 0.311762 0.999622 P\n0.190301 0.688238 0.500378 P\n0.309699 0.811762 0.000378 P\n0.177973 0.497292 0.403128 P\n0.322027 0.002708 0.903128 P\n0.322027 0.997292 0.596872 P\n0.177973 0.502708 0.096872 P\n0.822027 0.502708 0.596872 P\n0.677973 0.997292 0.096872 P\n0.677973 0.002708 0.403128 P\n0.822027 0.497292 0.903128 P\n0.257076 0.757266 0.375369 P\n0.242924 0.742734 0.875369 P\n0.242924 0.257266 0.624631 P\n0.257076 0.242734 0.124631 P\n0.742924 0.242734 0.624631 P\n0.757076 0.257266 0.124631 P\n0.757076 0.742734 0.375369 P\n0.742924 0.757266 0.875369 P\n0.696389 0.431600 0.470670 P\n0.803611 0.068400 0.970670 P\n0.803611 0.931600 0.529330 P\n0.696389 0.568400 0.029330 P\n0.303611 0.568400 0.529330 P\n0.196389 0.931600 0.029330 P\n0.196389 0.068400 0.470670 P\n0.303611 0.431600 0.970670 P\n0.011334 0.406203 0.394096 P\n0.488666 0.093797 0.894096 P\n0.488666 0.906203 0.605904 P\n0.011334 0.593797 0.105904 P\n0.988666 0.593797 0.605904 P\n0.511334 0.906203 0.105904 P\n0.511334 0.093797 0.394096 P\n0.988666 0.406203 0.894096 P\n0.998045 0.788308 0.203567 P\n0.501955 0.711692 0.703567 P\n0.501955 0.288308 0.796433 P\n0.998045 0.211692 0.296433 P\n0.001955 0.211692 0.796433 P\n0.498045 0.288308 0.296433 P\n0.498045 0.711692 0.203567 P\n0.001955 0.788308 0.703567 P\n0.826167 0.817471 0.244486 P\n0.673833 0.682529 0.744486 P\n0.673833 0.317471 0.755514 P\n0.826167 0.182529 0.255514 P\n0.173833 0.182529 0.755514 P\n0.326167 0.317471 0.255514 P\n0.326167 0.682529 0.244486 P\n0.173833 0.817471 0.744486 P\n0.017686 0.879069 0.059398 P\n0.482314 0.620931 0.559398 P\n0.482314 0.379069 0.940602 P\n0.017686 0.120931 0.440602 P\n0.982314 0.120931 0.940602 P\n0.517686 0.379069 0.440602 P\n0.517686 0.620931 0.059398 P\n0.982314 0.879069 0.559398 P\n0.130578 0.851788 0.330043 P\n0.369422 0.648212 0.830043 P\n0.369422 0.351788 0.669957 P\n0.130578 0.148212 0.169957 P\n0.869422 0.148212 0.669957 P\n0.630578 0.351788 0.169957 P\n0.630578 0.648212 0.330043 P\n0.869422 0.851788 0.830043 P\n0.807035 0.451017 0.278269 P\n0.692965 0.048983 0.778269 P\n0.692965 0.951017 0.721731 P\n0.807035 0.548983 0.221731 P\n0.192965 0.548983 0.721731 P\n0.307035 0.951017 0.221731 P\n0.307035 0.048983 0.278269 P\n0.192965 0.451017 0.778269 P\n0.372224 0.838158 0.423812 P\n0.127776 0.661842 0.923812 P\n0.127776 0.338158 0.576188 P\n0.372224 0.161842 0.076188 P\n0.627776 0.161842 0.576188 P\n0.872224 0.338158 0.076188 P\n0.872224 0.661842 0.423812 P\n0.627776 0.838158 0.923812 P\n0.710117 0.933255 0.216096 P\n0.789883 0.566745 0.716096 P\n0.789883 0.433255 0.783904 P\n0.710117 0.066745 0.283904 P\n0.289883 0.066745 0.783904 P\n0.210117 0.433255 0.283904 P\n0.210117 0.566745 0.216096 P\n0.289883 0.933255 0.716096 P\n0.189320 0.814259 0.250896 Au\n0.310680 0.685741 0.750896 Au\n0.310680 0.314259 0.749104 Au\n0.189320 0.185741 0.249104 Au\n0.810680 0.185741 0.749104 Au\n0.689320 0.314259 0.249104 Au\n0.689320 0.685741 0.250896 Au\n0.810680 0.814259 0.750896 Au\n0.318426 0.998727 0.406448 Au\n0.181574 0.501273 0.906448 Au\n0.181574 0.498727 0.593552 Au\n0.318426 0.001273 0.093552 Au\n0.681574 0.001273 0.593552 Au\n0.818426 0.498727 0.093552 Au\n0.818426 0.501273 0.406448 Au\n0.681574 0.998727 0.906448 Au\n0.001199 0.621100 0.189052 Au\n0.498801 0.878900 0.689052 Au\n0.498801 0.121100 0.810948 Au\n0.001199 0.378900 0.310948 Au\n0.998801 0.378900 0.810948 Au\n0.501199 0.121100 0.310948 Au\n0.501199 0.878900 0.189052 Au\n0.998801 0.621100 0.689052 Au\n0.316473 0.447713 0.468414 Au\n0.183527 0.052287 0.968414 Au\n0.183527 0.947713 0.531586 Au\n0.316473 0.552287 0.031586 Au\n0.683527 0.552287 0.531586 Au\n0.816473 0.947713 0.031586 Au\n0.816473 0.052287 0.468414 Au\n0.683527 0.447713 0.968414 Au\n0.006352 0.099609 0.357939 Au\n0.493648 0.400391 0.857939 Au\n0.493648 0.599609 0.642061 Au\n0.006352 0.900391 0.142061 Au\n0.993648 0.900391 0.642061 Au\n0.506352 0.599609 0.142061 Au\n0.506352 0.400391 0.357939 Au\n0.993648 0.099609 0.857939 Au\n0.010434 0.283869 0.453269 Au\n0.489566 0.216131 0.953269 Au\n0.489566 0.783869 0.546731 Au\n0.010434 0.716131 0.046731 Au\n0.989566 0.716131 0.546731 Au\n0.510434 0.783869 0.046731 Au\n0.510434 0.216131 0.453269 Au\n0.989566 0.283869 0.953269 Au\n0.380198 0.348360 0.172719 Au\n0.119802 0.151640 0.672719 Au\n0.119802 0.848360 0.827281 Au\n0.380198 0.651640 0.327281 Au\n0.619802 0.651640 0.827281 Au\n0.880198 0.848360 0.327281 Au\n0.880198 0.151640 0.172719 Au\n0.619802 0.348360 0.672719 Au\n0.615354 0.840390 0.420430 Au\n0.884646 0.659610 0.920430 Au\n0.884646 0.340390 0.579570 Au\n0.615354 0.159610 0.079570 Au\n0.384646 0.159610 0.579570 Au\n0.115354 0.340390 0.079570 Au\n0.115354 0.659610 0.420430 Au\n0.384646 0.840390 0.920430 Au\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"P",
"Au"
],
"chemical_system": "Au-Ba-P",
"density": 7.399132470815554,
"density_atomic": 0.04645740034409376,
"volume": 4649.4207252270535,
"volume_molar": 12.962715768416018,
"formula_full": "Ba32 P120 Au64",
"formula_reduced": "Ba4P15Au8",
"formula_anonymous": "A4B8C15",
"energy": -1020.73124394,
"energy_per_atom": -4.725607610833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1020.73124394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.960000Z",
"spacegroup": 60
}
]
}