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{
"id": "mp-1194781",
"created_at": "2022-09-04T14:45:13.903267Z",
"structure_string": "B40 H56 C40 S4 O12 F24\n1.0\n20.756265 0.000000 0.000000\n0.000000 8.933016 0.000000\n-2.533672 0.000000 11.598676\nB H C S O F\n40 56 40 4 12 24\ndirect\n0.348797 0.996174 0.809971 B\n0.651203 0.496174 0.690029 B\n0.651203 0.003826 0.190029 B\n0.348797 0.503826 0.309971 B\n0.322290 0.846803 0.711028 B\n0.677710 0.346803 0.788972 B\n0.677710 0.153197 0.288972 B\n0.322290 0.653197 0.211028 B\n0.308950 0.922220 0.569155 B\n0.691050 0.422220 0.930845 B\n0.691050 0.077780 0.430845 B\n0.308950 0.577780 0.069155 B\n0.328243 0.115599 0.580205 B\n0.671757 0.615599 0.919795 B\n0.671757 0.884401 0.419795 B\n0.328243 0.384401 0.080205 B\n0.425407 0.061298 0.787211 B\n0.574593 0.561298 0.712789 B\n0.574593 0.938702 0.212789 B\n0.425407 0.438702 0.287211 B\n0.407020 0.867295 0.777942 B\n0.592980 0.367295 0.722058 B\n0.592980 0.132705 0.222058 B\n0.407020 0.632705 0.277942 B\n0.382796 0.820010 0.627956 B\n0.617204 0.320010 0.872044 B\n0.617204 0.179990 0.372044 B\n0.382796 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0.850957 H\n0.567533 0.281739 0.649043 H\n0.567533 0.218261 0.149043 H\n0.432467 0.718261 0.350957 H\n0.391460 0.698274 0.592464 H\n0.608540 0.198274 0.907536 H\n0.608540 0.301726 0.407536 H\n0.391460 0.801726 0.092464 H\n0.397022 0.987585 0.453259 H\n0.602978 0.487585 0.046741 H\n0.602978 0.012415 0.546741 H\n0.397022 0.512415 0.953259 H\n0.438911 0.247547 0.626437 H\n0.561089 0.747547 0.873563 H\n0.561089 0.752453 0.373563 H\n0.438911 0.252453 0.126437 H\n0.503645 0.928155 0.673735 H\n0.496355 0.428155 0.826265 H\n0.496355 0.071845 0.326265 H\n0.503645 0.571845 0.173735 H\n0.231440 0.031135 0.866569 H\n0.768560 0.531135 0.633431 H\n0.768560 0.968865 0.133431 H\n0.231440 0.468865 0.366569 H\n0.115114 0.093818 0.864694 H\n0.884886 0.593818 0.635306 H\n0.884886 0.906182 0.135306 H\n0.115114 0.406182 0.364694 H\n0.080709 0.184921 0.501082 H\n0.919291 0.684921 0.998918 H\n0.919291 0.815079 0.498918 H\n0.080709 0.315079 0.001082 H\n0.197260 0.120867 0.501769 H\n0.802740 0.620867 0.998231 H\n0.802740 0.879133 0.498231 H\n0.197260 0.379133 0.001769 H\n0.292261 0.027248 0.680798 C\n0.707739 0.527248 0.819202 C\n0.707739 0.972752 0.319202 C\n0.292261 0.472752 0.180798 C\n0.353636 0.147114 0.724816 C\n0.646364 0.647114 0.775184 C\n0.646364 0.852886 0.275184 C\n0.353636 0.352886 0.224816 C\n0.222580 0.072071 0.684146 C\n0.777420 0.572071 0.815854 C\n0.777420 0.927929 0.315854 C\n0.222580 0.427929 0.184146 C\n0.199178 0.065480 0.786195 C\n0.800822 0.565480 0.713805 C\n0.800822 0.934520 0.213805 C\n0.199178 0.434520 0.286195 C\n0.133655 0.101312 0.785576 C\n0.866345 0.601312 0.714424 C\n0.866345 0.898688 0.214424 C\n0.133655 0.398688 0.285576 C\n0.091364 0.144592 0.683293 C\n0.908636 0.644592 0.816707 C\n0.908636 0.855408 0.316707 C\n0.091364 0.355408 0.183293 C\n0.114282 0.152078 0.581087 C\n0.885718 0.652078 0.918913 C\n0.885718 0.847922 0.418913 C\n0.114282 0.347922 0.081087 C\n0.179559 0.115955 0.581512 C\n0.820441 0.615955 0.918488 C\n0.820441 0.884045 0.418488 C\n0.179559 0.384045 0.081512 C\n0.020293 0.179674 0.681026 C\n0.979707 0.679674 0.818974 C\n0.979707 0.820326 0.318974 C\n0.020293 0.320326 0.181026 C\n0.158119 0.646406 0.669996 C\n0.841881 0.146406 0.830004 C\n0.841881 0.353594 0.330004 C\n0.158119 0.853594 0.169996 C\n0.247083 0.590797 0.690837 S\n0.752917 0.090797 0.809163 S\n0.752917 0.409203 0.309163 S\n0.247083 0.909203 0.190837 S\n0.279126 0.738826 0.748486 O\n0.720874 0.238826 0.751514 O\n0.720874 0.261174 0.251514 O\n0.279126 0.761174 0.248486 O\n0.257328 0.475369 0.776483 O\n0.742672 0.975369 0.723517 O\n0.742672 0.524631 0.223517 O\n0.257328 0.024631 0.276483 O\n0.260105 0.565007 0.578388 O\n0.739895 0.065007 0.921612 O\n0.739895 0.434993 0.421612 O\n0.260105 0.934993 0.078388 O\n0.999756 0.306073 0.618562 F\n0.000244 0.806073 0.881438 F\n0.000244 0.693927 0.381438 F\n0.999756 0.193927 0.118562 F\n0.008504 0.201008 0.788879 F\n0.991496 0.701008 0.711121 F\n0.991496 0.798992 0.211121 F\n0.008504 0.298992 0.288879 F\n0.979303 0.066426 0.631201 F\n0.020697 0.566426 0.868799 F\n0.020697 0.933574 0.368799 F\n0.979303 0.433574 0.131201 F\n0.121600 0.526505 0.626234 F\n0.878400 0.026505 0.873766 F\n0.878400 0.473495 0.373766 F\n0.121600 0.973495 0.126234 F\n0.144025 0.761441 0.595373 F\n0.855975 0.261441 0.904627 F\n0.855975 0.238559 0.404627 F\n0.144025 0.738559 0.095373 F\n0.143708 0.685508 0.771339 F\n0.856292 0.185509 0.728661 F\n0.856292 0.314492 0.228661 F\n0.143708 0.814492 0.271339 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
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"C",
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],
"chemical_system": "B-C-F-H-O-S",
"density": 1.347782961774141,
"density_atomic": 0.08183836273054297,
"volume": 2150.580658358099,
"volume_molar": 7.358579227480649,
"formula_full": "B40 H56 C40 S4 O12 F24",
"formula_reduced": "B10H14C10S(OF2)3",
"formula_anonymous": "AB3C6D10E10F14",
"energy": -1051.0596425800002,
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"updated_at": "2021-11-28T01:36:56.174000Z",
"spacegroup": 14
},
{
"id": "mp-1247679",
"created_at": "2022-09-04T14:43:21.693660Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O84\n1.0\n10.924900 -0.029268 -0.040388\n-0.039539 15.395705 0.031704\n-0.038973 0.023009 10.845590\nSr Ca Mn Al O\n4 28 24 8 84\ndirect\n0.002389 0.131167 0.492080 Sr\n0.498713 0.358693 0.010501 Sr\n0.229908 0.372124 0.261132 Sr\n0.255831 0.126299 0.248119 Sr\n0.011776 0.119705 0.998268 Ca\n0.010004 0.619104 0.510729 Ca\n0.019469 0.619143 0.997744 Ca\n0.525377 0.129961 0.511656 Ca\n0.522327 0.120884 0.974183 Ca\n0.529068 0.624078 0.495083 Ca\n0.539022 0.627841 0.006499 Ca\n0.493205 0.382169 0.512872 Ca\n0.500092 0.871608 0.979671 Ca\n0.490467 0.873870 0.496855 Ca\n0.975676 0.388688 0.005887 Ca\n0.990130 0.393554 0.499449 Ca\n0.976827 0.877075 0.001422 Ca\n0.979350 0.867446 0.523937 Ca\n0.237058 0.384256 0.740044 Ca\n0.242030 0.886473 0.249374 Ca\n0.233307 0.885833 0.756467 Ca\n0.734532 0.399038 0.257528 Ca\n0.724022 0.385697 0.747714 Ca\n0.739030 0.863739 0.243149 Ca\n0.728389 0.872615 0.750350 Ca\n0.284449 0.120585 0.745304 Ca\n0.264913 0.615241 0.267064 Ca\n0.239302 0.621057 0.730991 Ca\n0.714611 0.124953 0.241734 Ca\n0.736770 0.113736 0.750405 Ca\n0.779194 0.627185 0.256819 Ca\n0.781009 0.628089 0.762379 Ca\n0.006186 0.986632 0.251776 Mn\n0.996942 0.994644 0.761625 Mn\n0.997305 0.502668 0.251012 Mn\n0.004566 0.501908 0.755450 Mn\n0.498493 0.503219 0.245097 Mn\n0.501774 0.504571 0.741355 Mn\n0.253832 0.001676 0.000900 Mn\n0.249496 0.501399 0.500661 Mn\n0.748694 0.997447 -0.000676 Mn\n0.735945 0.996312 0.516144 Mn\n0.750404 0.502430 0.001348 Mn\n0.753738 0.501669 0.501029 Mn\n0.266002 0.736463 0.991101 Mn\n0.245544 0.758453 0.481016 Mn\n0.774270 0.241662 0.981215 Mn\n0.756873 0.250685 0.492458 Mn\n0.758691 0.749622 0.003901 Mn\n0.757496 0.748150 0.507182 Mn\n0.993530 0.261671 0.749170 Mn\n0.003939 0.748430 0.260451 Mn\n0.007861 0.751129 0.760071 Mn\n0.507212 0.250858 0.747891 Mn\n0.510007 0.746124 0.259880 Mn\n0.506606 0.744976 0.753274 Mn\n0.505890 0.979770 0.226101 Al\n0.485992 0.992242 0.743178 Al\n0.225542 0.000304 0.519487 Al\n0.235598 0.495711 0.020642 Al\n0.245085 0.252682 0.945498 Al\n0.278134 0.241970 0.499202 Al\n0.969580 0.262874 0.255261 Al\n0.507085 0.263177 0.281576 Al\n0.131145 0.779458 0.618152 O\n0.529227 0.216361 0.138588 O\n0.627111 0.275433 0.620218 O\n0.606133 0.767734 0.108504 O\n0.601518 0.768945 0.605965 O\n0.378088 0.233167 0.368346 O\n0.392037 0.227944 0.883189 O\n0.407414 0.734334 0.404508 O\n0.416290 0.727099 0.908335 O\n0.860782 0.210984 0.350627 O\n0.897890 0.190889 0.844229 O\n0.906004 0.731242 0.414743 O\n0.907720 0.730745 0.905937 O\n0.107571 0.225082 0.314472 O\n0.153599 0.237131 0.806668 O\n0.173460 0.747086 0.298172 O\n0.148885 0.727588 0.861355 O\n0.629046 0.232187 0.375858 O\n0.640576 0.233793 0.863957 O\n0.662961 0.731361 0.360534 O\n0.658743 0.737352 0.859624 O\n0.379435 0.262006 0.627842 O\n0.919176 0.247742 0.099390 O\n0.906614 0.262114 0.597162 O\n0.871280 0.772944 0.145136 O\n0.861110 0.774685 0.654475 O\n0.364343 0.478952 0.125553 O\n0.360086 0.479834 0.638538 O\n0.363051 0.004504 0.157192 O\n0.349753 0.997882 0.635276 O\n0.856201 0.486657 0.144151 O\n0.861131 0.481958 0.643059 O\n0.851811 0.996501 0.174754 O\n0.857087 0.989282 0.654495 O\n0.129792 0.019722 0.368716 O\n0.146326 0.025643 0.857999 O\n0.139628 0.506869 0.357500 O\n0.179703 0.512904 0.864673 O\n0.571707 0.036985 0.349904 O\n0.641178 0.000492 0.857686 O\n0.642774 0.523675 0.349920 O\n0.635256 0.525345 0.858415 O\n0.391985 0.011961 0.889130 O\n0.391372 0.509430 0.389487 O\n0.898958 0.009638 0.909917 O\n0.895275 0.524488 0.391195 O\n0.896495 0.517241 0.898219 O\n0.101202 0.479837 0.112918 O\n0.113603 0.491473 0.613943 O\n0.110524 0.992220 0.107356 O\n0.094278 0.987515 0.615008 O\n0.609411 0.484241 0.106198 O\n0.615417 0.482966 0.600577 O\n0.609863 0.981037 0.103263 O\n0.593308 0.977580 0.615322 O\n0.982689 0.377091 0.279676 O\n0.013596 0.380550 0.788070 O\n0.011277 0.871368 0.301368 O\n0.022249 0.869519 0.799185 O\n0.508979 0.377387 0.277454 O\n0.500915 0.379227 0.785231 O\n0.491155 0.870651 0.275940 O\n0.466409 0.868251 0.764717 O\n0.510841 0.124326 0.724351 O\n0.478701 0.626534 0.212301 O\n0.465650 0.627120 0.709391 O\n0.999823 0.626314 0.213201 O\n0.001988 0.626566 0.721839 O\n0.205073 0.170085 0.045348 O\n0.231865 0.131387 0.526330 O\n0.240158 0.622202 0.049669 O\n0.230550 0.636979 0.514008 O\n0.738743 0.121676 0.027704 O\n0.743996 0.118258 0.531161 O\n0.749992 0.628573 0.040192 O\n0.746822 0.626949 0.548285 O\n0.207521 0.345587 0.497560 O\n0.245841 0.363396 0.988814 O\n0.272680 0.889559 0.463400 O\n0.271192 0.857123 0.017453 O\n0.765979 0.378960 0.462093 O\n0.761006 0.367181 0.972953 O\n0.763695 0.881130 0.458800 O\n0.764424 0.874971 0.973086 O\n",
"nsites": 148,
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"elements": [
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"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.960741393244835,
"density_atomic": 0.08113385639302335,
"volume": 1824.1460048819574,
"volume_molar": 7.422475681209996,
"formula_full": "Sr4 Ca28 Mn24 Al8 O84",
"formula_reduced": "SrCa7Mn6Al2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1129.45841763,
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"updated_at": "2021-11-28T01:36:14.251000Z",
"spacegroup": 1
},
{
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{
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{
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"created_at": "2022-09-04T14:41:20.505091Z",
"structure_string": "Rb16 Nb16 Si16 O88\n1.0\n7.443055 0.000000 0.000000\n0.000000 7.443055 0.000000\n0.000000 -0.000000 39.713654\nRb Nb Si O\n16 16 16 88\ndirect\n0.034416 0.034416 0.375000 Rb\n0.965584 0.965584 0.875000 Rb\n0.965584 0.034416 0.625000 Rb\n0.034416 0.965584 0.125000 Rb\n0.019016 0.469381 0.073734 Rb\n0.980984 0.530619 0.573734 Rb\n0.530619 0.019016 0.323734 Rb\n0.980984 0.469381 0.926266 Rb\n0.469381 0.980984 0.823734 Rb\n0.019016 0.530619 0.426266 Rb\n0.469381 0.019016 0.676266 Rb\n0.530619 0.980984 0.176266 Rb\n0.500000 0.374168 0.000000 Rb\n0.500000 0.625832 0.500000 Rb\n0.625832 0.500000 0.250000 Rb\n0.374168 0.500000 0.750000 Rb\n0.275203 0.499822 0.161591 Nb\n0.724797 0.500178 0.661591 Nb\n0.500178 0.275203 0.411591 Nb\n0.724797 0.499822 0.838409 Nb\n0.499822 0.724797 0.911591 Nb\n0.275203 0.500178 0.338409 Nb\n0.499822 0.275203 0.588409 Nb\n0.500178 0.724797 0.088409 Nb\n0.500966 0.230255 0.093818 Nb\n0.499034 0.769745 0.593818 Nb\n0.769745 0.500966 0.343818 Nb\n0.499034 0.230255 0.906182 Nb\n0.230255 0.499034 0.843818 Nb\n0.500966 0.769745 0.406182 Nb\n0.230255 0.500966 0.656182 Nb\n0.769745 0.499034 0.156182 Nb\n0.004914 0.220198 0.209629 Si\n0.995086 0.779802 0.709629 Si\n0.779802 0.004914 0.459629 Si\n0.995086 0.220198 0.790371 Si\n0.220198 0.995086 0.959629 Si\n0.004914 0.779802 0.290371 Si\n0.220198 0.004914 0.540371 Si\n0.779802 0.995086 0.040371 Si\n0.004865 0.214000 0.291410 Si\n0.995135 0.786000 0.791410 Si\n0.786000 0.004865 0.541410 Si\n0.995135 0.214000 0.708590 Si\n0.214000 0.995135 0.041410 Si\n0.004865 0.786000 0.208590 Si\n0.214000 0.004865 0.458590 Si\n0.786000 0.995135 0.958590 Si\n0.296593 0.175704 0.058690 O\n0.703407 0.824296 0.558690 O\n0.824296 0.296593 0.308690 O\n0.703407 0.175704 0.941310 O\n0.175704 0.703407 0.808690 O\n0.296593 0.824296 0.441310 O\n0.175704 0.296593 0.691310 O\n0.824296 0.703407 0.191310 O\n0.323527 0.305472 0.127667 O\n0.676473 0.694528 0.627668 O\n0.694528 0.323527 0.377667 O\n0.676473 0.305472 0.872332 O\n0.305472 0.676473 0.877668 O\n0.323527 0.694528 0.372333 O\n0.305472 0.323527 0.622332 O\n0.694528 0.676473 0.122332 O\n0.007998 0.003782 0.200274 O\n0.992002 0.996218 0.700274 O\n0.996218 0.007998 0.450274 O\n0.992002 0.003782 0.799726 O\n0.003782 0.992002 0.950274 O\n0.007998 0.996218 0.299726 O\n0.003782 0.007998 0.549726 O\n0.996218 0.992002 0.049726 O\n0.242806 0.007754 0.000649 O\n0.757194 0.992246 0.500649 O\n0.992246 0.242806 0.250649 O\n0.757194 0.007754 0.999351 O\n0.007754 0.757194 0.750649 O\n0.242806 0.992246 0.499351 O\n0.007754 0.242806 0.749351 O\n0.992246 0.757194 0.249351 O\n0.693468 0.175795 0.056833 O\n0.306532 0.824205 0.556833 O\n0.824205 0.693468 0.306833 O\n0.306532 0.175795 0.943167 O\n0.175795 0.306532 0.806833 O\n0.693468 0.824205 0.443167 O\n0.175795 0.693468 0.693167 O\n0.824205 0.306532 0.193167 O\n0.694634 0.694634 0.375000 O\n0.305366 0.305366 0.875000 O\n0.305366 0.694634 0.625000 O\n0.694634 0.305366 0.125000 O\n0.494106 0.485725 0.072145 O\n0.505894 0.514275 0.572145 O\n0.514275 0.494106 0.322145 O\n0.505894 0.485725 0.927855 O\n0.485725 0.505894 0.822145 O\n0.494106 0.514275 0.427855 O\n0.485725 0.494106 0.677855 O\n0.514275 0.505894 0.177855 O\n0.322923 0.322923 0.375000 O\n0.677077 0.677077 0.875000 O\n0.677077 0.322923 0.625000 O\n0.322923 0.677077 0.125000 O\n0.392506 0.082438 0.247922 O\n0.607494 0.917562 0.747922 O\n0.917562 0.392506 0.497922 O\n0.607494 0.082438 0.752078 O\n0.082438 0.607494 0.997922 O\n0.392506 0.917562 0.252078 O\n0.082438 0.392506 0.502078 O\n0.917562 0.607494 0.002078 O\n0.188818 0.310103 0.195213 O\n0.811182 0.689897 0.695213 O\n0.689897 0.188818 0.445213 O\n0.811182 0.310103 0.804787 O\n0.310103 0.811182 0.945213 O\n0.188818 0.689897 0.304787 O\n0.310103 0.188818 0.554787 O\n0.689897 0.811182 0.054787 O\n0.012440 0.500893 0.143029 O\n0.987560 0.499107 0.643029 O\n0.499107 0.012440 0.393029 O\n0.987560 0.500893 0.856971 O\n0.500893 0.987560 0.893029 O\n0.012440 0.499107 0.356971 O\n0.500893 0.012440 0.606971 O\n0.499107 0.987560 0.106971 O\n0.188970 0.298050 0.307059 O\n0.811030 0.701950 0.807059 O\n0.701950 0.188970 0.557059 O\n0.811030 0.298050 0.692941 O\n0.298050 0.811030 0.057059 O\n0.188970 0.701950 0.192941 O\n0.298050 0.188970 0.442941 O\n0.701950 0.811030 0.942941 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Si",
"O"
],
"chemical_system": "Nb-O-Rb-Si",
"density": 3.555885307001218,
"density_atomic": 0.061815388665345875,
"volume": 2200.099407871919,
"volume_molar": 9.742138470733344,
"formula_full": "Rb16 Nb16 Si16 O88",
"formula_reduced": "Rb2Nb2Si2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -1045.5557099799998,
"energy_per_atom": -7.687909632205881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.38770998,
"band_gap": 0.5318,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9978649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.067000Z",
"spacegroup": 91
},
{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.100046351238652,
"density_atomic": 0.07609414590333995,
"volume": 1892.3926182563212,
"volume_molar": 7.914065778003134,
"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
"formula_reduced": "Sr2Ca6TiMn7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1133.02893397,
"energy_per_atom": -7.868256485902778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1031.36493397,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:54.410000Z",
"spacegroup": 1
},
{
"id": "mp-1247661",
"created_at": "2022-09-04T14:41:00.279206Z",
"structure_string": "Ca32 Ti4 Mn28 O80\n1.0\n11.034405 -0.045242 -0.209710\n-0.058270 15.453449 -0.016838\n-0.206028 -0.006170 11.186111\nCa Ti Mn O\n32 4 28 80\ndirect\n0.995402 0.110719 0.523576 Ca\n0.982429 0.122601 0.022362 Ca\n0.993802 0.614115 0.518842 Ca\n0.987344 0.614455 0.018479 Ca\n0.542732 0.130377 0.476585 Ca\n0.546181 0.121925 0.981685 Ca\n0.545569 0.628847 0.479800 Ca\n0.549175 0.628306 0.976843 Ca\n0.517971 0.372111 0.996255 Ca\n0.516873 0.373074 0.482181 Ca\n0.526374 0.871791 0.984357 Ca\n0.517526 0.870990 0.475688 Ca\n0.960384 0.383753 0.009465 Ca\n0.958122 0.386834 0.511082 Ca\n0.956907 0.879215 0.007323 Ca\n0.953788 0.880465 0.515146 Ca\n0.246344 0.394416 0.259856 Ca\n0.238910 0.398589 0.756459 Ca\n0.243872 0.884968 0.279685 Ca\n0.237205 0.894001 0.750187 Ca\n0.757251 0.375953 0.255651 Ca\n0.765167 0.377926 0.764626 Ca\n0.743993 0.869986 0.253350 Ca\n0.747162 0.869243 0.753813 Ca\n0.226315 0.125769 0.239109 Ca\n0.223957 0.117114 0.736431 Ca\n0.225317 0.619483 0.249535 Ca\n0.225946 0.618324 0.741322 Ca\n0.773785 0.118431 0.252131 Ca\n0.776438 0.122296 0.752678 Ca\n0.780095 0.622323 0.255093 Ca\n0.783444 0.623340 0.755146 Ca\n0.992789 0.992276 0.268744 Ti\n0.243602 0.974923 0.025972 Ti\n0.262700 0.245925 0.946739 Ti\n0.994546 0.252993 0.278757 Ti\n0.991632 0.996532 0.758779 Mn\n0.995436 0.496578 0.261632 Mn\n0.997778 0.497242 0.760161 Mn\n0.502603 0.995841 0.228570 Mn\n0.502648 0.987209 0.723631 Mn\n0.505327 0.494983 0.233070 Mn\n0.505762 0.488724 0.732989 Mn\n0.242563 0.003370 0.512884 Mn\n0.236406 0.509827 0.023512 Mn\n0.244292 0.501605 0.516228 Mn\n0.749403 0.000234 0.995296 Mn\n0.740531 0.001960 0.498699 Mn\n0.744518 0.501112 0.998760 Mn\n0.743953 0.502296 0.500141 Mn\n0.270908 0.246626 0.457115 Mn\n0.273616 0.738303 0.951581 Mn\n0.271957 0.741325 0.463578 Mn\n0.754302 0.247011 0.003814 Mn\n0.753682 0.248978 0.504982 Mn\n0.758144 0.747785 0.003608 Mn\n0.755458 0.747971 0.503684 Mn\n0.993055 0.253875 0.765376 Mn\n0.997118 0.751565 0.268850 Mn\n0.001487 0.754980 0.766082 Mn\n0.513856 0.247881 0.247256 Mn\n0.504227 0.252353 0.756204 Mn\n0.507582 0.745304 0.245307 Mn\n0.507746 0.746169 0.746689 Mn\n0.593373 0.251398 0.093391 O\n0.557636 0.252756 0.592232 O\n0.592929 0.755480 0.091970 O\n0.588076 0.757466 0.591235 O\n0.397911 0.186439 0.345500 O\n0.390388 0.187930 0.874141 O\n0.398811 0.681197 0.353465 O\n0.400813 0.675734 0.849315 O\n0.934144 0.233827 0.423463 O\n0.903268 0.238190 0.919261 O\n0.906857 0.735200 0.422704 O\n0.910114 0.737020 0.921218 O\n0.162735 0.260203 0.296902 O\n0.172337 0.256755 0.803390 O\n0.166395 0.752304 0.308441 O\n0.174799 0.756150 0.793346 O\n0.663015 0.225881 0.351330 O\n0.656030 0.226396 0.856126 O\n0.658181 0.728801 0.353196 O\n0.659819 0.729172 0.853496 O\n0.865525 0.265838 0.154159 O\n0.855103 0.272964 0.653446 O\n0.859153 0.773690 0.152566 O\n0.859459 0.774469 0.652099 O\n0.346558 0.512977 0.162171 O\n0.350782 0.510787 0.662458 O\n0.352922 0.033828 0.127672 O\n0.346959 0.012912 0.656056 O\n0.847733 0.484357 0.142095 O\n0.849708 0.483494 0.643100 O\n0.864837 0.979329 0.156971 O\n0.838842 0.980365 0.643585 O\n0.162259 0.008957 0.356958 O\n0.196567 0.012069 0.878060 O\n0.157550 0.505598 0.367139 O\n0.160472 0.506884 0.869548 O\n0.638977 0.023795 0.347469 O\n0.624930 0.022042 0.834670 O\n0.633645 0.524124 0.348504 O\n0.634929 0.521523 0.842730 O\n0.893690 0.013902 0.400466 O\n0.896426 0.017022 0.899669 O\n0.887791 0.518214 0.397183 O\n0.889293 0.513660 0.894513 O\n0.097480 0.469527 0.125732 O\n0.099223 0.474074 0.625094 O\n0.109971 0.964015 0.117314 O\n0.095243 0.977407 0.622724 O\n0.591508 0.497798 0.083206 O\n0.589881 0.494719 0.584910 O\n0.600744 0.990882 0.082955 O\n0.584508 0.995025 0.575407 O\n0.978684 0.376178 0.300815 O\n0.993978 0.374220 0.800671 O\n0.002421 0.874322 0.306257 O\n0.008347 0.877600 0.805546 O\n0.473558 0.372441 0.273615 O\n0.458062 0.378167 0.796416 O\n0.460669 0.872099 0.274994 O\n0.463155 0.873236 0.783604 O\n0.002378 0.123976 0.233827 O\n0.002302 0.127924 0.730172 O\n0.999438 0.627286 0.227271 O\n0.001552 0.629837 0.728527 O\n0.181565 0.177367 0.044596 O\n0.211463 0.133928 0.531323 O\n0.205785 0.636448 0.040210 O\n0.212256 0.630729 0.535903 O\n0.757328 0.122582 0.040496 O\n0.753559 0.125662 0.541576 O\n0.757689 0.626621 0.038133 O\n0.752691 0.624982 0.542710 O\n0.299313 0.378219 0.486271 O\n0.298352 0.354781 0.004362 O\n0.295693 0.876703 0.490274 O\n0.304565 0.865374 0.006418 O\n0.741882 0.374673 0.465258 O\n0.741488 0.372813 0.973150 O\n0.740872 0.876176 0.463420 O\n0.746195 0.875080 0.963484 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.73794374770729,
"density_atomic": 0.07552106434010536,
"volume": 1906.7527882221461,
"volume_molar": 7.974120614719608,
"formula_full": "Ca32 Ti4 Mn28 O80",
"formula_reduced": "Ca8TiMn7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1132.9523685,
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"total_magnetization": 116.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.558000Z",
"spacegroup": 1
},
{
"id": "mp-1195494",
"created_at": "2022-09-04T14:48:00.672123Z",
"structure_string": "Np16 H64 Cl16 O64\n1.0\n0.000000 0.000000 9.165351\n-10.869490 10.869490 4.582675\n-10.869490 -10.869490 4.582675\nNp H Cl O\n16 64 16 64\ndirect\n0.147058 0.378232 0.606027 Np\n0.131317 0.121768 0.893973 Np\n0.025290 0.606027 0.121768 Np\n0.753085 0.893973 0.378232 Np\n0.852942 0.621768 0.393973 Np\n0.868683 0.878232 0.106027 Np\n0.974710 0.393973 0.878232 Np\n0.246915 0.106027 0.621768 Np\n0.988043 0.344626 0.387561 Np\n0.720230 0.155374 0.112439 Np\n0.832669 0.387561 0.155374 Np\n0.375604 0.112439 0.344626 Np\n0.011957 0.655374 0.612439 Np\n0.279770 0.844626 0.887561 Np\n0.167331 0.612439 0.844626 Np\n0.624396 0.887561 0.655374 Np\n0.872415 0.176715 0.431593 H\n0.480723 0.323285 0.068407 H\n0.549130 0.431593 0.323285 H\n0.304008 0.068407 0.176715 H\n0.127585 0.823285 0.568407 H\n0.519277 0.676715 0.931593 H\n0.450870 0.568407 0.676715 H\n0.695992 0.931593 0.823285 H\n0.883532 0.208428 0.519699 H\n0.611659 0.291572 0.980301 H\n0.591960 0.519699 0.291572 H\n0.403231 0.980301 0.208428 H\n0.116468 0.791572 0.480301 H\n0.388341 0.708428 0.019699 H\n0.408040 0.480301 0.708428 H\n0.596769 0.019699 0.791572 H\n0.683466 0.464967 0.510687 H\n0.659120 0.035033 0.989313 H\n0.648433 0.510687 0.035033 H\n0.194153 0.989313 0.464967 H\n0.316534 0.535033 0.489313 H\n0.340880 0.964967 0.010687 H\n0.351567 0.489313 0.964967 H\n0.805847 0.010687 0.535033 H\n0.632358 0.378744 0.512246 H\n0.523348 0.121256 0.987754 H\n0.511102 0.512246 0.121256 H\n0.144604 0.987754 0.378744 H\n0.367642 0.621256 0.487754 H\n0.476652 0.878744 0.012246 H\n0.488898 0.487754 0.878744 H\n0.855396 0.012246 0.621256 H\n0.239643 0.411268 0.240123 H\n0.891034 0.088732 0.259877 H\n0.150911 0.240123 0.088732 H\n0.479766 0.259877 0.411268 H\n0.760357 0.588732 0.759877 H\n0.108966 0.911268 0.740123 H\n0.849089 0.759877 0.911268 H\n0.520234 0.740123 0.588732 H\n0.276478 0.408295 0.332865 H\n0.017638 0.091705 0.167135 H\n0.184773 0.332865 0.091705 H\n0.609342 0.167135 0.408295 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0.893806 Cl\n0.156841 0.943662 0.606194 Cl\n0.763035 0.893806 0.943662 Cl\n0.600503 0.606194 0.556338 Cl\n0.299928 0.100870 0.499975 O\n0.900773 0.399130 0.000025 O\n0.900798 0.499975 0.399130 O\n0.799903 0.000025 0.100870 O\n0.700072 0.899130 0.500025 O\n0.099227 0.600870 -0.000025 O\n0.099202 0.500025 0.600870 O\n0.200097 -0.000025 0.899130 O\n0.198904 0.256769 0.614351 O\n0.070023 0.243231 0.885649 O\n0.955673 0.614351 0.243231 O\n0.813255 0.885649 0.256769 O\n0.801096 0.743231 0.385649 O\n0.929977 0.756769 0.114351 O\n0.044327 0.385649 0.756769 O\n0.186745 0.114351 0.743231 O\n0.868880 0.228895 0.461522 O\n0.559296 0.271105 0.038478 O\n0.597774 0.461522 0.271105 O\n0.330402 0.038478 0.228895 O\n0.131120 0.771105 0.538478 O\n0.440704 0.728895 0.961522 O\n0.402226 0.538478 0.728895 O\n0.669598 0.961522 0.771105 O\n0.198936 0.206125 0.343713 O\n0.748774 0.293875 0.156287 O\n0.905061 0.343713 0.293875 O\n0.542650 0.156287 0.206125 O\n0.801064 0.793875 0.656287 O\n0.251226 0.706125 0.843713 O\n0.094939 0.656287 0.706125 O\n0.457350 0.843713 0.793875 O\n0.068613 0.349928 0.481097 O\n0.899638 0.150072 0.018903 O\n0.918542 0.481097 0.150072 O\n0.549710 0.018903 0.349928 O\n0.931387 0.650072 0.518903 O\n0.100362 0.849928 0.981097 O\n0.081458 0.518903 0.849928 O\n0.450290 0.981097 0.650072 O\n0.724376 0.401158 0.505259 O\n0.630794 0.098842 0.994741 O\n0.625535 0.505259 0.098842 O\n0.229636 0.994741 0.401158 O\n0.275624 0.598842 0.494741 O\n0.369206 0.901158 0.005259 O\n0.374465 0.494741 0.901158 O\n0.770364 0.005259 0.598842 O\n0.216826 0.388383 0.300288 O\n0.905497 0.111617 0.199712 O\n0.105209 0.300288 0.111617 O\n0.517114 0.199712 0.388383 O\n0.783174 0.611617 0.699712 O\n0.094503 0.888383 0.800288 O\n0.894791 0.699712 0.888383 O\n0.482886 0.800288 0.611617 O\n0.143598 0.608754 0.348309 O\n0.100661 0.891246 0.151691 O\n0.252352 0.348309 0.891246 O\n0.491908 0.151691 0.608754 O\n0.856402 0.391246 0.651691 O\n0.899339 0.108754 0.848309 O\n0.747648 0.651691 0.108754 O\n0.508092 0.848309 0.391246 O\n",
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"elements": [
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"H",
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],
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"volume": 2165.6956880862613,
"volume_molar": 8.151327673112824,
"formula_full": "Np16 H64 Cl16 O64",
"formula_reduced": "NpH4ClO4",
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"updated_at": "2021-11-28T01:38:28.163000Z",
"spacegroup": 88
},
{
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{
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O\n0.865348 0.046506 0.435365 O\n0.169544 0.596009 0.674998 O\n0.669544 0.903991 0.325002 O\n0.830456 0.096009 0.825002 O\n0.330456 0.403991 0.174998 O\n0.203159 0.649649 0.632720 O\n0.703159 0.850351 0.367280 O\n0.796841 0.149649 0.867280 O\n0.296841 0.350351 0.132720 O\n0.577581 0.008167 0.536095 O\n0.077581 0.491833 0.463905 O\n0.422419 0.508167 0.963905 O\n0.922419 0.991833 0.036095 O\n0.901512 0.524942 0.818721 O\n0.401512 0.975058 0.181279 O\n0.098488 0.024942 0.681279 O\n0.598488 0.475058 0.318721 O\n0.445853 0.884140 0.607622 O\n0.945853 0.615860 0.392378 O\n0.554147 0.384140 0.892378 O\n0.054147 0.115860 0.107622 O\n0.966232 0.931776 0.002876 O\n0.466232 0.568224 0.997124 O\n0.033768 0.431776 0.497124 O\n0.533768 0.068224 0.502876 O\n0.975285 0.578141 0.850467 O\n0.475285 0.921859 0.149533 O\n0.024715 0.078141 0.649533 O\n0.524715 0.421859 0.350467 O\n0.674734 0.685701 0.947586 O\n0.174734 0.814299 0.052414 O\n0.325266 0.185701 0.552414 O\n0.825266 0.314299 0.447586 O\n0.712205 0.759056 0.955513 O\n0.212205 0.740944 0.044487 O\n0.287795 0.259056 0.544487 O\n0.787795 0.240944 0.455513 O\n0.275305 0.817713 0.758799 O\n0.775305 0.682287 0.241201 O\n0.724695 0.317713 0.741201 O\n0.224695 0.182287 0.258799 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Yb",
"P",
"O"
],
"chemical_system": "O-P-Yb",
"density": 2.289260649877245,
"density_atomic": 0.05381739249202587,
"volume": 3121.667405660588,
"volume_molar": 11.189952692138144,
"formula_full": "Yb8 P24 O136",
"formula_reduced": "YbP3O17",
"formula_anonymous": "AB3C17",
"energy": -1029.96498847,
"energy_per_atom": -6.130743978988095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.96498847,
"band_gap": 0.0893000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.6828098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.365000Z",
"spacegroup": 19
}
]
}