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{
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"updated_at": "2021-11-28T01:36:47.455000Z",
"spacegroup": 14
},
{
"id": "mp-1234791",
"created_at": "2022-09-04T14:39:10.722580Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.001533 -5.680657 0.119308\n-5.468840 -0.001478 0.165393\n0.225757 0.181016 -9.194625\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.533311 0.511622 0.713720 Sr\n0.951374 0.046385 0.246105 Sr\n0.031084 0.953562 0.745183 Pr\n0.420937 0.534277 0.336332 Pr\n0.553051 0.549230 0.031023 Mg\n0.042840 0.469552 0.960905 Fe\n0.491498 0.020555 0.525048 Fe\n0.979628 0.494042 0.508343 Ru\n0.516626 0.015285 0.981244 Ru\n0.977045 0.384748 0.717857 O\n0.451189 0.099319 0.780287 O\n0.998251 0.588599 0.307597 O\n0.539658 0.845395 0.174231 O\n0.214483 0.216606 0.457602 O\n0.776458 0.268024 0.028360 O\n0.764221 0.758096 0.911866 O\n0.259514 0.728803 0.559757 O\n0.755389 0.781114 0.556771 O\n0.283770 0.720220 0.915015 O\n0.310365 0.298650 0.088397 O\n0.696927 0.275440 0.446029 O\n",
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"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
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{
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{
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H\n0.688877 0.051752 0.147022 H\n0.514460 0.348499 0.770319 H\n0.485540 0.848499 0.729681 H\n0.485540 0.651501 0.229681 H\n0.514460 0.151501 0.270319 H\n0.605952 0.430353 0.746533 H\n0.394048 0.930353 0.753467 H\n0.394048 0.569647 0.253467 H\n0.605952 0.069647 0.246533 H\n0.440751 0.416537 0.725020 H\n0.559249 0.916537 0.774980 H\n0.559249 0.583463 0.274980 H\n0.440751 0.083463 0.225020 H\n0.768170 0.266604 0.735678 H\n0.231830 0.766604 0.764322 H\n0.231830 0.733396 0.264322 H\n0.768170 0.233396 0.235678 H\n0.826547 0.290139 0.672196 H\n0.173453 0.790139 0.827804 H\n0.173453 0.709861 0.327804 H\n0.826547 0.209861 0.172196 H\n0.802576 0.367530 0.718670 H\n0.197424 0.867530 0.781330 H\n0.197424 0.632470 0.281330 H\n0.802576 0.132470 0.218670 H\n0.779830 0.670653 0.066822 H\n0.220170 0.170653 0.433178 H\n0.220170 0.329347 0.933178 H\n0.779830 0.829347 0.566822 H\n0.704950 0.745457 0.105674 H\n0.295050 0.245457 0.394326 H\n0.295050 0.254543 0.894326 H\n0.704950 0.754543 0.605674 H\n0.662333 0.736198 0.037952 H\n0.337667 0.236198 0.462048 H\n0.337667 0.263802 0.962048 H\n0.662333 0.763802 0.537952 H\n0.837715 0.945489 0.043749 H\n0.162285 0.445489 0.456251 H\n0.162285 0.054511 0.956251 H\n0.837715 0.554511 0.543749 H\n0.694726 0.889598 0.024808 H\n0.305274 0.389598 0.475192 H\n0.305274 0.110402 0.975192 H\n0.694726 0.610402 0.524808 H\n0.736402 0.902384 0.092531 H\n0.263598 0.402384 0.407469 H\n0.263598 0.097616 0.907469 H\n0.736402 0.597616 0.592531 H\n0.949996 0.736543 0.971973 H\n0.050004 0.236543 0.528027 H\n0.050004 0.263457 0.028027 H\n0.949996 0.763457 0.471973 H\n0.797030 0.786026 0.959281 H\n0.202970 0.286026 0.540719 H\n0.202970 0.213974 0.040719 H\n0.797030 0.713974 0.459281 H\n0.948576 0.840814 0.964942 H\n0.051424 0.340814 0.535058 H\n0.051424 0.159186 0.035058 H\n0.948576 0.659186 0.464942 H\n0.289530 0.654265 0.152426 H\n0.710470 0.154265 0.347574 H\n0.710470 0.345735 0.847574 H\n0.289530 0.845735 0.652426 H\n0.249223 0.564607 0.117983 H\n0.750777 0.064607 0.382017 H\n0.750777 0.435393 0.882017 H\n0.249223 0.935393 0.617983 H\n0.318733 0.646884 0.084129 H\n0.681267 0.146884 0.415871 H\n0.681267 0.353116 0.915871 H\n0.318733 0.853116 0.584129 H\n0.950955 0.624377 0.024350 H\n0.049045 0.124377 0.475650 H\n0.049045 0.375623 0.975650 H\n0.950955 0.875623 0.524350 H\n0.122220 0.630212 0.010017 H\n0.877780 0.130212 0.489983 H\n0.877780 0.369788 0.989983 H\n0.122220 0.869788 0.510017 H\n0.060298 0.548430 0.046289 H\n0.939702 0.048430 0.453711 H\n0.939702 0.451570 0.953711 H\n0.060298 0.951570 0.546289 H\n0.883361 0.620305 0.144810 H\n0.116639 0.120305 0.355190 H\n0.116639 0.379695 0.855190 H\n0.883361 0.879695 0.644810 H\n0.005034 0.544452 0.140965 H\n0.994966 0.044452 0.359035 H\n0.994966 0.455548 0.859035 H\n0.005034 0.955548 0.640965 H\n0.022070 0.621640 0.188388 H\n0.977930 0.121640 0.311612 H\n0.977930 0.378360 0.811612 H\n0.022070 0.878360 0.688388 H\n0.488857 0.210574 0.653734 Ir\n0.511143 0.710574 0.846266 Ir\n0.511143 0.789426 0.346266 Ir\n0.488857 0.289426 0.153734 Ir\n0.069323 0.802203 0.095750 Ir\n0.930677 0.302203 0.404250 Ir\n0.930677 0.197797 0.904250 Ir\n0.069323 0.697797 0.595750 Ir\n0.630185 0.126785 0.683783 C\n0.369815 0.626785 0.816217 C\n0.369815 0.873215 0.316217 C\n0.630185 0.373215 0.183783 C\n0.746134 0.133618 0.650599 C\n0.253866 0.633618 0.849401 C\n0.253866 0.866382 0.349401 C\n0.746134 0.366382 0.150599 C\n0.248434 0.819946 0.050744 C\n0.751566 0.319946 0.449256 C\n0.751566 0.180054 0.949256 C\n0.248434 0.680054 0.550744 C\n0.355420 0.812674 0.089842 C\n0.644580 0.312674 0.410158 C\n0.644580 0.187326 0.910158 C\n0.355420 0.687326 0.589842 C\n0.314046 0.187175 0.769092 C\n0.685954 0.687175 0.730908 C\n0.685954 0.812825 0.230908 C\n0.314046 0.312825 0.269092 C\n0.159139 0.156435 0.677143 C\n0.840861 0.656435 0.822857 C\n0.840861 0.843565 0.322857 C\n0.159139 0.343565 0.177143 C\n0.205412 0.311840 0.705863 C\n0.794588 0.811840 0.794137 C\n0.794588 0.688160 0.294137 C\n0.205412 0.188160 0.205863 C\n0.619084 0.404109 0.631572 C\n0.380916 0.904109 0.868428 C\n0.380916 0.595891 0.368428 C\n0.619084 0.095891 0.131572 C\n0.532041 0.385587 0.735897 C\n0.467959 0.885587 0.764103 C\n0.467959 0.614413 0.264103 C\n0.532041 0.114413 0.235897 C\n0.764295 0.310850 0.704275 C\n0.235705 0.810851 0.795725 C\n0.235705 0.689149 0.295725 C\n0.764295 0.189149 0.204275 C\n0.743411 0.731513 0.066836 C\n0.256589 0.231513 0.433164 C\n0.256589 0.268487 0.933164 C\n0.743411 0.768487 0.566836 C\n0.776723 0.894225 0.053284 C\n0.223277 0.394225 0.446716 C\n0.223277 0.105775 0.946716 C\n0.776723 0.605775 0.553284 C\n0.893256 0.790089 0.979703 C\n0.106744 0.290089 0.520297 C\n0.106744 0.209911 0.020297 C\n0.893256 0.709911 0.479703 C\n0.251816 0.629159 0.115465 C\n0.748184 0.129159 0.384535 C\n0.748184 0.370841 0.884535 C\n0.251816 0.870841 0.615465 C\n0.050610 0.612058 0.039547 C\n0.949390 0.112058 0.460453 C\n0.949390 0.387942 0.960453 C\n0.050610 0.887942 0.539547 C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Ir",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-H-Ir-P",
"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
"volume_molar": 8.685215160354307,
"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
"formula_anonymous": "ABC2D8E8F18",
"energy": -1625.61263646,
"energy_per_atom": -5.347409988355263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1620.70063646,
"band_gap": 0.2966,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9809745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-1195463",
"created_at": "2022-09-04T14:48:27.710816Z",
"structure_string": "U4 Si24 H216 C72 N12 F4\n1.0\n9.056076 0.000000 -1.245167\n0.000000 19.049815 0.000000\n-0.059980 0.000000 22.131135\nU Si H C N F\n4 24 216 72 12 4\ndirect\n0.255347 0.240719 0.100247 U\n0.744653 0.740719 0.399753 U\n0.744653 0.759281 0.899753 U\n0.255347 0.259281 0.600247 U\n0.106490 0.381341 0.168762 Si\n0.893510 0.881341 0.331238 Si\n0.893510 0.618659 0.831238 Si\n0.106490 0.118659 0.668762 Si\n0.282454 0.422209 0.066703 Si\n0.717546 0.922209 0.433297 Si\n0.717546 0.577791 0.933297 Si\n0.282454 0.077791 0.566703 Si\n0.992368 0.201531 0.974429 Si\n0.007632 0.701531 0.525571 Si\n0.007632 0.798469 0.025571 Si\n0.992368 0.298469 0.474429 Si\n0.298943 0.140793 0.969997 Si\n0.701057 0.640793 0.530003 Si\n0.701057 0.859207 0.030003 Si\n0.298943 0.359207 0.469997 Si\n0.247490 0.100933 0.198197 Si\n0.752510 0.600933 0.301803 Si\n0.752510 0.899067 0.801803 Si\n0.247490 0.399067 0.698197 Si\n0.525903 0.189673 0.224899 Si\n0.474097 0.689673 0.275101 Si\n0.474097 0.810327 0.775101 Si\n0.525903 0.310327 0.724899 Si\n0.171060 0.271500 0.232230 H\n0.828940 0.771500 0.267770 H\n0.828940 0.728500 0.767770 H\n0.171060 0.228500 0.732230 H\n0.004092 0.310838 0.246832 H\n0.995908 0.810838 0.253168 H\n0.995908 0.689162 0.753168 H\n0.004092 0.189162 0.746832 H\n0.003308 0.259099 0.181337 H\n0.996692 0.759099 0.318663 H\n0.996692 0.740901 0.818663 H\n0.003308 0.240901 0.681337 H\n0.227352 0.494833 0.208167 H\n0.772648 0.994833 0.291833 H\n0.772648 0.505167 0.791833 H\n0.227352 0.005167 0.708167 H\n0.134762 0.452800 0.263189 H\n0.865238 0.952800 0.236811 H\n0.865238 0.547200 0.736811 H\n0.134762 0.047200 0.763189 H\n0.310994 0.422184 0.249688 H\n0.689006 0.922184 0.250312 H\n0.689006 0.577816 0.750312 H\n0.310994 0.077816 0.749688 H\n0.852222 0.387116 0.108006 H\n0.147778 0.887116 0.391994 H\n0.147778 0.612884 0.891994 H\n0.852222 0.112884 0.608006 H\n0.858429 0.425411 0.181187 H\n0.141571 0.925411 0.318813 H\n0.141571 0.574589 0.818813 H\n0.858429 0.074589 0.681187 H\n0.924482 0.473001 0.121885 H\n0.075518 0.973001 0.378115 H\n0.075518 0.526999 0.878115 H\n0.924482 0.026999 0.621885 H\n0.196282 0.536693 0.109470 H\n0.803718 0.036693 0.390530 H\n0.803718 0.463307 0.890530 H\n0.196282 0.963307 0.609470 H\n0.238642 0.544292 0.034271 H\n0.761358 0.044292 0.465729 H\n0.761358 0.455708 0.965729 H\n0.238642 0.955708 0.534271 H\n0.067097 0.507721 0.047050 H\n0.932903 0.007721 0.452950 H\n0.932903 0.492279 0.952950 H\n0.067097 0.992279 0.547050 H\n0.147369 0.384844 0.965530 H\n0.852631 0.884844 0.534470 H\n0.852631 0.615156 0.034470 H\n0.147369 0.115156 0.465530 H\n0.314226 0.429046 0.957153 H\n0.685774 0.929046 0.542847 H\n0.685774 0.570954 0.042847 H\n0.314226 0.070954 0.457153 H\n0.319448 0.340137 0.980758 H\n0.680552 0.840137 0.519242 H\n0.680552 0.659863 0.019242 H\n0.319448 0.159863 0.480758 H\n0.552496 0.394177 0.090217 H\n0.447504 0.894177 0.409783 H\n0.447504 0.605823 0.909783 H\n0.552496 0.105823 0.590217 H\n0.522550 0.482726 0.066192 H\n0.477450 0.982726 0.433808 H\n0.477450 0.517274 0.933808 H\n0.522550 0.017274 0.566192 H\n0.501242 0.458232 0.141784 H\n0.498758 0.958232 0.358216 H\n0.498758 0.541768 0.858216 H\n0.501242 0.041768 0.641784 H\n0.952743 0.316816 0.027185 H\n0.047257 0.816816 0.472815 H\n0.047257 0.683184 0.972815 H\n0.952743 0.183184 0.527185 H\n0.785356 0.271407 0.003754 H\n0.214644 0.771407 0.496246 H\n0.214644 0.728593 0.996246 H\n0.785356 0.228593 0.503754 H\n0.898026 0.244742 0.070446 H\n0.101974 0.744742 0.429554 H\n0.101974 0.755258 0.929554 H\n0.898026 0.255258 0.570446 H\n0.022495 0.207542 0.862596 H\n0.977505 0.707542 0.637404 H\n0.977505 0.792458 0.137404 H\n0.022495 0.292458 0.362596 H\n0.855319 0.246259 0.878103 H\n0.144681 0.746259 0.621897 H\n0.144681 0.753741 0.121897 H\n0.855319 0.253741 0.378103 H\n0.024619 0.292981 0.894564 H\n0.975381 0.792981 0.605436 H\n0.975381 0.707019 0.105436 H\n0.024619 0.207019 0.394564 H\n0.869833 0.095431 0.013270 H\n0.130167 0.595431 0.486730 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0.224560 N\n0.002536 0.710845 0.724560 N\n0.502536 0.789155 0.275440 N\n0.997464 0.210845 0.775440 N\n0.413669 0.032713 0.440389 N\n0.086331 0.967287 0.940389 N\n0.586331 0.532713 0.059611 N\n0.913669 0.467287 0.559611 N\n0.498933 0.103722 0.408374 N\n0.001067 0.896278 0.908374 N\n0.501067 0.603722 0.091626 N\n0.998933 0.396278 0.591626 N\n0.162221 0.019075 0.365621 N\n0.337779 0.980925 0.865621 N\n0.837779 0.519075 0.134379 N\n0.662221 0.480925 0.634379 N\n0.060571 0.399661 0.475807 N\n0.439429 0.600339 0.975808 N\n0.939429 0.899661 0.024192 N\n0.560571 0.100339 0.524192 N\n0.184898 0.094642 0.320451 N\n0.315102 0.905358 0.820451 N\n0.815102 0.594642 0.179549 N\n0.684898 0.405358 0.679549 N\n0.074463 0.570640 0.166652 N\n0.425537 0.429360 0.666652 N\n0.925537 0.070640 0.333348 N\n0.574463 0.929360 0.833348 N\n0.605023 0.405827 0.159106 N\n0.894977 0.594173 0.659106 N\n0.394977 0.905827 0.340894 N\n0.105023 0.094173 0.840894 N\n0.543880 0.450418 0.217058 N\n0.956120 0.549582 0.717058 N\n0.456120 0.950418 0.282942 N\n0.043880 0.049582 0.782942 N\n0.057802 0.126165 0.057687 F\n0.442198 0.873835 0.557687 F\n0.942198 0.626165 0.442313 F\n0.557802 0.373835 0.942313 F\n0.234720 0.432913 0.101104 F\n0.265280 0.567087 0.601104 F\n0.765280 0.932913 0.398896 F\n0.734720 0.067087 0.898896 F\n0.483950 0.246355 0.057190 F\n0.016050 0.753645 0.557191 F\n0.516050 0.746355 0.442810 F\n0.983950 0.253645 0.942809 F\n0.071885 0.456295 0.013548 F\n0.428115 0.543705 0.513548 F\n0.928115 0.956295 0.486452 F\n0.571885 0.043705 0.986452 F\n0.332957 0.311816 0.347300 F\n0.167043 0.688184 0.847300 F\n0.667043 0.811816 0.152700 F\n0.832957 0.188184 0.652700 F\n0.023533 0.789613 0.208711 F\n0.476467 0.210387 0.708711 F\n0.976467 0.289613 0.291289 F\n0.523533 0.710387 0.791289 F\n0.570293 0.143282 0.136369 F\n0.929707 0.856718 0.636369 F\n0.429707 0.643282 0.363631 F\n0.070293 0.356718 0.863631 F\n0.115831 0.688064 0.287314 F\n0.384169 0.311936 0.787314 F\n0.884169 0.188064 0.212686 F\n0.615831 0.811936 0.712686 F\n0.485537 0.435529 0.371575 F\n0.014463 0.564471 0.871575 F\n0.514463 0.935529 0.128425 F\n0.985537 0.064471 0.628425 F\n0.194567 0.242432 0.615628 F\n0.305433 0.757568 0.115628 F\n0.805433 0.742432 0.884372 F\n0.694567 0.257568 0.384372 F\n0.346422 0.308631 0.534808 F\n0.153578 0.691369 0.034808 F\n0.653578 0.808631 0.965192 F\n0.846422 0.191369 0.465192 F\n0.169042 0.202647 0.503792 F\n0.330958 0.797353 0.003792 F\n0.830958 0.702647 0.996208 F\n0.669042 0.297353 0.496208 F\n0.134773 0.224971 0.213003 F\n0.365227 0.775029 0.713003 F\n0.865227 0.724971 0.286997 F\n0.634773 0.275029 0.786997 F\n0.735850 0.233296 0.077326 F\n0.764150 0.766704 0.577326 F\n0.264150 0.733296 0.422674 F\n0.235850 0.266704 0.922674 F\n0.266875 0.034458 0.068123 F\n0.233125 0.965542 0.568123 F\n0.733125 0.534458 0.431877 F\n0.766875 0.465542 0.931877 F\n0.057974 0.002694 0.130861 F\n0.442026 0.997306 0.630861 F\n0.942026 0.502694 0.369139 F\n0.557974 0.497306 0.869139 F\n0.272049 0.458164 0.309171 F\n0.227951 0.541836 0.809171 F\n0.727951 0.958164 0.190829 F\n0.772049 0.041836 0.690829 F\n0.025585 0.341811 0.091787 F\n0.474415 0.658189 0.591787 F\n0.974415 0.841811 0.408213 F\n0.525585 0.158189 0.908213 F\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Ag",
"B",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-B-C-F-H-N",
"density": 2.1755581579249177,
"density_atomic": 0.07518834675377777,
"volume": 2234.3888016337983,
"volume_molar": 8.00940706905146,
"formula_full": "Ag4 B4 H4 C48 N36 F72",
"formula_reduced": "AgBHC12(NF2)9",
"formula_anonymous": "ABCD9E12F18",
"energy": -1126.3738404300002,
"energy_per_atom": -6.7046061930357155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1079.39784043,
"band_gap": 3.448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.152000Z",
"spacegroup": 19
}
]
}