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{
"id": "mp-722330",
"created_at": "2022-09-04T14:44:29.137945Z",
"structure_string": "Li12 La8 H24 N36 O120\n1.0\n13.541334 0.000000 0.000000\n0.000000 13.541334 0.000000\n0.000000 0.000000 13.541334\nLi La H N O\n12 8 24 36 120\ndirect\n0.201695 0.953911 0.778820 Li\n0.221180 0.701695 0.546089 Li\n0.453911 0.721180 0.798305 Li\n0.701695 0.546089 0.221180 Li\n0.721180 0.798305 0.453911 Li\n0.953911 0.778820 0.201695 Li\n0.798305 0.453911 0.721180 Li\n0.778820 0.201695 0.953911 Li\n0.546089 0.221180 0.701695 Li\n0.298305 0.046089 0.278820 Li\n0.278820 0.298305 0.046089 Li\n0.046089 0.278820 0.298305 Li\n0.031742 0.531742 0.968258 La\n0.531742 0.968258 0.031742 La\n0.968258 0.031742 0.531742 La\n0.468258 0.468258 0.468258 La\n0.777800 0.777800 0.777800 La\n0.222200 0.277800 0.722200 La\n0.277800 0.722200 0.222200 La\n0.722200 0.222200 0.277800 La\n0.038780 0.648442 0.526066 H\n0.473934 0.538780 0.851558 H\n0.148442 0.973934 0.961220 H\n0.538780 0.851558 0.473934 H\n0.973934 0.961220 0.148442 H\n0.648442 0.526066 0.038780 H\n0.961220 0.148442 0.973934 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O\n0.068119 0.722942 0.918219 O\n0.081781 0.568119 0.777058 O\n0.722942 0.918219 0.068119 O\n0.568119 0.777058 0.081781 O\n0.581781 0.931881 0.222942 O\n0.777058 0.081781 0.568119 O\n0.931881 0.222942 0.581781 O\n0.918219 0.068119 0.722942 O\n0.277058 0.418219 0.431881 O\n0.431881 0.277058 0.418219 O\n0.418219 0.431881 0.277058 O\n0.828967 0.971166 0.817711 O\n0.182289 0.328967 0.528834 O\n0.471166 0.682289 0.171033 O\n0.328967 0.528834 0.182289 O\n0.682289 0.171033 0.471166 O\n0.971166 0.817711 0.828967 O\n0.171033 0.471166 0.682289 O\n0.817711 0.828967 0.971166 O\n0.528834 0.182289 0.328967 O\n0.671033 0.028834 0.317711 O\n0.317711 0.671033 0.028834 O\n0.028834 0.317711 0.671033 O\n0.339304 0.595953 0.547447 O\n0.452553 0.839304 0.904047 O\n0.095953 0.952553 0.660696 O\n0.839304 0.904047 0.452553 O\n0.952553 0.660696 0.095953 O\n0.595953 0.547447 0.339304 O\n0.660696 0.095953 0.952553 O\n0.547447 0.339304 0.595953 O\n0.904047 0.452553 0.839304 O\n0.160696 0.404047 0.047447 O\n0.047447 0.160696 0.404047 O\n0.404047 0.047447 0.160696 O\n0.056920 0.856562 0.536908 O\n0.463092 0.556920 0.643438 O\n0.356562 0.963092 0.943080 O\n0.556920 0.643438 0.463092 O\n0.963092 0.943080 0.356562 O\n0.856562 0.536908 0.056920 O\n0.943080 0.356562 0.963092 O\n0.536908 0.056920 0.856562 O\n0.643438 0.463092 0.556920 O\n0.443080 0.143438 0.036908 O\n0.036908 0.443080 0.143438 O\n0.143438 0.036908 0.443080 O\n0.356356 0.671359 0.689864 O\n0.310136 0.856356 0.828641 O\n0.171359 0.810136 0.643644 O\n0.856356 0.828641 0.310136 O\n0.810136 0.643644 0.171359 O\n0.671359 0.689864 0.356356 O\n0.643644 0.171359 0.810136 O\n0.689864 0.356356 0.671359 O\n0.828641 0.310136 0.856356 O\n0.143644 0.328641 0.189864 O\n0.189864 0.143644 0.328641 O\n0.328641 0.189864 0.143644 O\n0.701209 0.655822 0.904446 O\n0.095554 0.201209 0.844178 O\n0.155822 0.595554 0.298791 O\n0.201209 0.844178 0.095554 O\n0.595554 0.298791 0.155822 O\n0.655822 0.904446 0.701209 O\n0.298791 0.155822 0.595554 O\n0.904446 0.701209 0.655822 O\n0.844178 0.095554 0.201209 O\n0.798791 0.344178 0.404446 O\n0.404446 0.798791 0.344178 O\n0.344178 0.404446 0.798791 O\n0.740834 0.586992 0.763764 O\n0.236236 0.240834 0.913008 O\n0.086992 0.736236 0.259166 O\n0.240834 0.913008 0.236236 O\n0.736236 0.259166 0.086992 O\n0.586992 0.763764 0.740834 O\n0.259166 0.086992 0.736236 O\n0.763764 0.740834 0.586992 O\n0.913008 0.236236 0.240834 O\n0.759166 0.413008 0.263764 O\n0.263764 0.759166 0.413008 O\n0.413008 0.263764 0.759166 O\n0.494522 0.886670 0.687567 O\n0.312433 0.994522 0.613330 O\n0.386670 0.812433 0.505478 O\n0.994522 0.613330 0.312433 O\n0.812433 0.505478 0.386670 O\n0.886670 0.687567 0.494522 O\n0.505478 0.386670 0.812433 O\n0.687567 0.494522 0.886670 O\n0.613330 0.312433 0.994522 O\n0.005478 0.113330 0.187567 O\n0.187567 0.005478 0.113330 O\n0.113330 0.187567 0.005478 O\n0.104192 0.617545 0.529722 O\n0.470278 0.604192 0.882455 O\n0.117545 0.970278 0.895808 O\n0.604192 0.882455 0.470278 O\n0.970278 0.895808 0.117545 O\n0.617545 0.529722 0.104192 O\n0.895808 0.117545 0.970278 O\n0.529722 0.104192 0.617545 O\n0.882455 0.470278 0.604192 O\n0.395808 0.382455 0.029722 O\n0.029722 0.395808 0.382455 O\n0.382455 0.029722 0.395808 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
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"La",
"H",
"N",
"O"
],
"chemical_system": "H-La-Li-N-O",
"density": 2.436191718501084,
"density_atomic": 0.0805463092294771,
"volume": 2483.0436293511393,
"volume_molar": 7.4766191245869145,
"formula_full": "Li12 La8 H24 N36 O120",
"formula_reduced": "Li3La2H6(N3O10)3",
"formula_anonymous": "A2B3C6D9E30",
"energy": -1322.19828422,
"energy_per_atom": -6.6109914211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1239.75828422,
"band_gap": 3.5098,
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"is_magnetic": false,
"total_magnetization": 0.0064235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.753000Z",
"spacegroup": 198
},
{
"id": "mp-1194833",
"created_at": "2022-09-04T14:44:13.521326Z",
"structure_string": "P24 Ru8 W16 O120\n1.0\n0.004009 0.000000 -9.628878\n0.000000 -13.044571 0.000000\n-18.406602 6.522285 3.969280\nP Ru W O\n24 8 16 120\ndirect\n0.914937 0.422976 0.266157 P\n0.585063 0.156818 0.733843 P\n0.085063 0.577025 0.733843 P\n0.414937 0.843182 0.266157 P\n0.937111 0.909057 0.274239 P\n0.562889 0.634818 0.725761 P\n0.062889 0.090943 0.725761 P\n0.437111 0.365182 0.274239 P\n0.549470 0.140657 0.230029 P\n0.950530 0.910629 0.769971 P\n0.450530 0.859343 0.769971 P\n0.049470 0.089371 0.230029 P\n0.735502 0.936795 0.508487 P\n0.764498 0.428308 0.491513 P\n0.264498 0.063205 0.491513 P\n0.235502 0.571692 0.508487 P\n0.089141 0.580913 0.228398 P\n0.410859 0.352515 0.771602 P\n0.910859 0.419087 0.771602 P\n0.589141 0.647485 0.228398 P\n0.750000 0.929526 0.000000 P\n0.250000 0.070474 1.000000 P\n0.750000 0.432513 0.000000 P\n0.250000 0.567487 1.000000 P\n0.503439 0.258321 0.488640 Ru\n0.996561 0.769681 0.511360 Ru\n0.496561 0.741679 0.511360 Ru\n0.003439 0.230319 0.488640 Ru\n0.496957 0.245923 0.989127 Ru\n0.003043 0.256796 0.010873 Ru\n0.503043 0.754077 0.010873 Ru\n0.996957 0.743204 0.989127 Ru\n0.798399 0.197134 0.618741 W\n0.701601 0.578393 0.381259 W\n0.201601 0.802866 0.381259 W\n0.298399 0.421607 0.618741 W\n0.785048 0.188289 0.124245 W\n0.714952 0.064044 0.875755 W\n0.214952 0.811711 0.875755 W\n0.285048 0.935956 0.124245 W\n0.817797 0.686407 0.123664 W\n0.682203 0.562743 0.876336 W\n0.182203 0.313593 0.876336 W\n0.317797 0.437257 0.123664 W\n0.192915 0.322159 0.370566 W\n0.307085 0.951593 0.629434 W\n0.807085 0.677841 0.629434 W\n0.692915 0.048407 0.370566 W\n0.882840 0.901305 0.533516 O\n0.617160 0.367790 0.466484 O\n0.117160 0.098695 0.466484 O\n0.382840 0.632210 0.533516 O\n0.503571 0.254507 0.278419 O\n0.996429 0.976088 0.721581 O\n0.496429 0.745493 0.721581 O\n0.003571 0.023912 0.278419 O\n0.614217 0.357602 0.971035 O\n0.885783 0.386567 0.028965 O\n0.385783 0.642398 0.028965 O\n0.114217 0.613433 0.971035 O\n0.117837 0.654387 0.308532 O\n0.382163 0.345855 0.691468 O\n0.882163 0.345613 0.691468 O\n0.617837 0.654145 0.308532 O\n0.002443 0.472436 0.222397 O\n0.497557 0.250039 0.777603 O\n0.997557 0.527564 0.777603 O\n0.502443 0.749961 0.222397 O\n0.716699 0.044606 0.569958 O\n0.783301 0.474648 0.430042 O\n0.283301 0.955394 0.430042 O\n0.216699 0.525352 0.569958 O\n0.020329 0.380084 0.316099 O\n0.479671 0.063985 0.683901 O\n0.979671 0.619916 0.683901 O\n0.520329 0.936015 0.316099 O\n0.763510 0.470791 0.934491 O\n0.736490 0.536300 0.065509 O\n0.236490 0.529209 0.065509 O\n0.263510 0.463700 0.934491 O\n0.897373 0.836050 0.194425 O\n0.602627 0.641625 0.805575 O\n0.102627 0.163950 0.805575 O\n0.397373 0.358375 0.194425 O\n0.887211 0.876425 0.016236 O\n0.612789 0.860189 0.983764 O\n0.112789 0.123575 0.983764 O\n0.387211 0.139811 0.016236 O\n0.817410 0.331868 0.205925 O\n0.682590 0.125943 0.794075 O\n0.182590 0.668132 0.794075 O\n0.317410 0.874057 0.205925 O\n0.806015 0.931364 0.307187 O\n0.693985 0.624177 0.692813 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O\n0.122714 0.014957 0.174452 O\n0.611691 0.854264 0.490870 O\n0.888309 0.363394 0.509130 O\n0.388309 0.145736 0.509130 O\n0.111691 0.636606 0.490870 O\n0.413011 0.067514 0.198372 O\n0.086989 0.869143 0.801628 O\n0.586989 0.932486 0.801628 O\n0.913011 0.130857 0.198372 O\n0.659048 0.249040 0.567448 O\n0.840952 0.681592 0.432552 O\n0.340952 0.750960 0.432552 O\n0.159048 0.318408 0.567448 O\n0.922430 0.697856 0.060358 O\n0.577570 0.637498 0.939642 O\n0.077570 0.302144 0.939642 O\n0.422430 0.362502 0.060358 O\n0.925056 0.190652 0.561714 O\n0.574944 0.628938 0.438286 O\n0.074944 0.809348 0.438286 O\n0.425056 0.371062 0.561714 O\n0.350252 0.273299 0.411654 O\n0.149748 0.861645 0.588346 O\n0.649748 0.726701 0.588346 O\n0.850252 0.138355 0.411654 O\n0.076529 0.279235 0.418784 O\n0.423471 0.860451 0.581216 O\n0.923471 0.720765 0.581216 O\n0.576529 0.139549 0.418784 O\n0.932537 0.211023 0.085182 O\n0.567463 0.125841 0.914818 O\n0.067463 0.788977 0.914818 O\n0.432537 0.874159 0.085182 O\n0.660612 0.742247 0.088393 O\n0.839388 0.653853 0.911607 O\n0.339388 0.257753 0.911607 O\n0.160612 0.346147 0.088393 O\n0.652752 0.234134 0.065744 O\n0.847248 0.168391 0.934256 O\n0.347248 0.765866 0.934256 O\n0.152752 0.831609 0.065744 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"P",
"Ru",
"W",
"O"
],
"chemical_system": "O-P-Ru-W",
"density": 4.606705239865907,
"density_atomic": 0.07267234415985395,
"volume": 2311.7459873106372,
"volume_molar": 8.2867022243749,
"formula_full": "P24 Ru8 W16 O120",
"formula_reduced": "P3RuW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1391.50320309,
"energy_per_atom": -8.28275716125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1238.05520309,
"band_gap": 0.0,
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"total_magnetization": 2.0879476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.501000Z",
"spacegroup": 15
},
{
"id": "mp-1204444",
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"created_at": "2022-09-04T14:41:15.545468Z",
"structure_string": "Ho20 B40 O90\n1.0\n2.209075 12.621089 0.000000\n-2.209075 12.621089 0.000000\n0.000000 4.319594 24.530731\nHo B O\n20 40 90\ndirect\n0.579284 0.989517 0.128844 Ho\n0.082992 0.610918 0.461740 Ho\n0.658535 0.318474 0.678699 Ho\n0.681526 0.341465 0.821301 Ho\n0.318474 0.658535 0.178699 Ho\n0.463827 0.817608 0.207273 Ho\n0.728613 0.141009 0.073078 Ho\n0.917008 0.389082 0.538260 Ho\n0.858991 0.271387 0.426922 Ho\n0.271387 0.858991 0.926922 Ho\n0.817608 0.463827 0.707273 Ho\n0.536173 0.182392 0.792727 Ho\n0.341465 0.681526 0.321301 Ho\n0.420716 0.010483 0.871156 Ho\n0.389082 0.917008 0.038260 Ho\n0.141009 0.728613 0.573078 Ho\n0.010483 0.420716 0.371156 Ho\n0.182392 0.536173 0.292727 Ho\n0.989517 0.579284 0.628844 Ho\n0.610918 0.082992 0.961740 Ho\n0.087976 0.414226 0.218212 B\n0.480236 0.035571 0.538744 B\n0.652395 0.956749 0.366506 B\n0.216539 0.840550 0.065876 B\n0.038217 0.778795 0.876726 B\n0.961783 0.221205 0.123274 B\n0.768261 0.126889 0.275491 B\n0.451078 0.841043 0.337010 B\n0.418910 0.874441 0.441142 B\n0.231739 0.873111 0.724509 B\n0.519764 0.964429 0.461256 B\n0.548922 0.158957 0.662990 B\n0.956749 0.652395 0.866506 B\n0.074857 0.726151 0.692578 B\n0.912024 0.585774 0.781788 B\n0.035571 0.480236 0.038744 B\n0.273849 0.925143 0.807422 B\n0.158957 0.548922 0.162990 B\n0.726151 0.074857 0.192578 B\n0.629894 0.226684 0.469787 B\n0.347605 0.043251 0.633494 B\n0.841043 0.451078 0.837010 B\n0.126889 0.768261 0.775491 B\n0.585774 0.912024 0.281788 B\n0.773316 0.370106 0.030213 B\n0.783461 0.159450 0.934124 B\n0.925143 0.273849 0.307422 B\n0.414226 0.087976 0.718212 B\n0.221205 0.961783 0.623274 B\n0.159450 0.783461 0.434124 B\n0.964429 0.519764 0.961256 B\n0.873111 0.231739 0.224509 B\n0.840550 0.216539 0.565876 B\n0.125559 0.581090 0.058858 B\n0.043251 0.347605 0.133494 B\n0.778795 0.038217 0.376726 B\n0.370106 0.773316 0.530213 B\n0.581090 0.125559 0.558858 B\n0.226684 0.629894 0.969787 B\n0.874441 0.418910 0.941142 B\n0.195058 0.610342 0.747347 O\n0.389658 0.804942 0.752653 O\n0.246892 0.211698 0.581172 O\n0.665647 0.729063 0.634726 O\n0.139415 0.145440 0.635405 O\n0.441239 0.682446 0.020579 O\n0.268174 0.970985 0.298059 O\n0.805402 0.091318 0.774180 O\n0.593596 0.190090 0.427917 O\n0.243964 0.967210 0.483984 O\n0.967210 0.243964 0.983984 O\n0.341470 0.214321 0.485663 O\n0.130167 0.777303 0.659984 O\n0.308100 0.089806 0.444384 O\n0.915222 0.206262 0.611247 O\n0.559093 0.744485 0.944307 O\n0.658530 0.785679 0.514337 O\n0.029015 0.731826 0.201941 O\n0.382358 0.748382 0.668625 O\n0.220088 0.205599 0.686012 O\n0.214321 0.341470 0.985663 O\n0.440907 0.255515 0.055693 O\n0.326896 0.218381 0.254820 O\n0.691900 0.910194 0.555616 O\n0.908682 0.194598 0.725820 O\n0.218381 0.326896 0.754820 O\n0.781619 0.673104 0.245180 O\n0.339689 0.705998 0.413187 O\n0.748382 0.382358 0.168625 O\n0.753108 0.788302 0.418828 O\n0.705998 0.339689 0.913187 O\n0.756036 0.032790 0.516016 O\n0.707275 0.034035 0.609282 O\n0.194598 0.908682 0.225820 O\n0.205599 0.220088 0.186012 O\n0.334353 0.270937 0.365274 O\n0.809910 0.406404 0.072083 O\n0.804942 0.389658 0.252653 O\n0.617642 0.251618 0.331375 O\n0.788302 0.753108 0.918828 O\n0.097528 0.856248 0.955886 O\n0.902472 0.143752 0.044114 O\n0.502983 0.223169 0.163858 O\n0.965965 0.292725 0.890718 O\n0.675760 0.324240 0.250000 O\n0.034035 0.707275 0.109282 O\n0.854560 0.860585 0.864595 O\n0.779912 0.794401 0.313988 O\n0.610342 0.195058 0.247347 O\n0.744485 0.559093 0.444307 O\n0.558761 0.317554 0.979421 O\n0.776831 0.497017 0.336142 O\n0.777303 0.130167 0.159984 O\n0.317554 0.558761 0.479421 O\n0.729063 0.665647 0.134726 O\n0.660311 0.294002 0.586813 O\n0.270937 0.334353 0.865274 O\n0.206262 0.915222 0.111247 O\n0.794401 0.779912 0.813988 O\n0.406404 0.809910 0.572083 O\n0.869833 0.222697 0.340016 O\n0.673104 0.781619 0.745180 O\n0.292725 0.965965 0.390718 O\n0.223169 0.502983 0.663858 O\n0.951220 0.458845 0.827849 O\n0.910194 0.691900 0.055616 O\n0.190090 0.593596 0.927917 O\n0.145440 0.139415 0.135405 O\n0.048780 0.541155 0.172151 O\n0.731826 0.029015 0.701941 O\n0.497017 0.776831 0.836142 O\n0.251618 0.617642 0.831375 O\n0.084778 0.793738 0.388753 O\n0.211698 0.246892 0.081172 O\n0.255515 0.440907 0.555693 O\n0.091318 0.805402 0.274180 O\n0.294002 0.660311 0.086813 O\n0.458845 0.951220 0.327849 O\n0.793738 0.084778 0.888753 O\n0.089806 0.308100 0.944384 O\n0.541155 0.048780 0.672151 O\n0.143752 0.902472 0.544114 O\n0.222697 0.869833 0.840016 O\n0.032790 0.756036 0.016016 O\n0.682446 0.441239 0.520579 O\n0.860585 0.854560 0.364595 O\n0.324240 0.675760 0.750000 O\n0.785679 0.658530 0.014337 O\n0.970985 0.268174 0.798059 O\n0.856248 0.097528 0.455886 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 6.277333771995201,
"density_atomic": 0.10965879852826922,
"volume": 1367.8792948048863,
"volume_molar": 5.491707770669708,
"formula_full": "Ho20 B40 O90",
"formula_reduced": "Ho2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1295.7160889299996,
"energy_per_atom": -8.638107259533331,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1233.88608893,
"band_gap": 5.6073,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0197686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.636000Z",
"spacegroup": 15
}
]
}