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{
"id": "mp-759635",
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"structure_string": "Li6 Ni11 O2 F24\n1.0\n-7.965015 0.000000 0.000000\n-0.488656 -7.957041 0.000000\n2.456848 2.266765 7.944325\nLi Ni O F\n6 11 2 24\ndirect\n0.888399 0.580256 0.752338 Li\n0.795931 0.939893 0.546491 Li\n0.287201 0.661933 0.102097 Li\n0.716812 0.337704 0.891115 Li\n0.199192 0.042693 0.441668 Li\n0.110162 0.436807 0.263571 Li\n0.866376 0.742270 0.145753 Ni\n0.778145 0.158494 0.252474 Ni\n0.995760 0.990611 0.001822 Ni\n0.690614 0.523800 0.295559 Ni\n0.548033 0.299415 0.470457 Ni\n0.630048 0.909070 0.881423 Ni\n0.393769 0.100873 0.127066 Ni\n0.459081 0.700095 0.523088 Ni\n0.299080 0.458694 0.691291 Ni\n0.216078 0.847650 0.754933 Ni\n0.133603 0.248125 0.841055 Ni\n0.847340 0.782607 0.926541 O\n0.563430 0.295515 0.244217 O\n0.993293 0.001016 0.245962 F\n0.916200 0.380603 0.321879 F\n0.915187 0.374153 0.825800 F\n0.839487 0.749515 0.374772 F\n0.760300 0.142782 0.477416 F\n0.705333 0.532879 0.068746 F\n0.610076 0.935848 0.118781 F\n0.678421 0.545412 0.550402 F\n0.773379 0.140296 0.992852 F\n0.618801 0.907771 0.646759 F\n0.521730 0.328213 0.701183 F\n0.476981 0.678240 0.295703 F\n0.373888 0.093833 0.352616 F\n0.232185 0.869471 0.008004 F\n0.441776 0.705427 0.767867 F\n0.319595 0.467949 0.458626 F\n0.365056 0.074335 0.872737 F\n0.151203 0.222102 0.079926 F\n0.290666 0.459384 0.921199 F\n0.245854 0.848377 0.532884 F\n0.156717 0.236835 0.613510 F\n0.096654 0.626746 0.176769 F\n0.092976 0.620076 0.682588 F\n0.005186 0.002231 0.760059 F\n",
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"spacegroup": 1
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{
"id": "mp-1234718",
"created_at": "2022-09-04T14:45:08.714091Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.202190 2.360823 4.498817\n5.007964 -2.178931 5.599118\n4.245801 2.621074 -6.097530\nMg Al H O\n1 4 12 12\ndirect\n0.319944 0.165914 0.026080 Mg\n0.442531 0.821642 0.271395 Al\n0.594164 0.168371 0.779998 Al\n0.930384 0.657542 0.612339 Al\n0.038905 0.328068 0.410911 Al\n0.023741 0.942567 0.548049 H\n0.986777 0.970458 0.263546 H\n0.615763 0.515838 0.928435 H\n0.364786 0.430136 0.019831 H\n0.190719 0.663908 0.472064 H\n0.803984 0.307220 0.554769 H\n0.289227 0.100742 0.277119 H\n0.659305 0.853631 0.702844 H\n0.513318 0.880741 0.009228 H\n0.317523 0.346756 0.898442 H\n0.178139 0.416029 0.133898 H\n0.809816 0.608825 0.836480 H\n0.953592 0.919017 0.615922 O\n0.128173 0.096035 0.437886 O\n0.514753 0.413643 0.748918 O\n0.484388 0.602859 0.303975 O\n0.026122 0.570693 0.415563 O\n0.866509 0.389873 0.517125 O\n0.455370 0.073911 0.306682 O\n0.505329 0.911272 0.579887 O\n0.409648 0.770340 0.987692 O\n0.636258 0.164393 0.029353 O\n0.033739 0.272540 0.025242 O\n0.960780 0.720295 0.898507 O\n",
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"elements": [
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],
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"volume": 234.7257178940147,
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"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
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"energy": -173.14746468,
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"spacegroup": 1
},
{
"id": "mp-9018",
"created_at": "2022-09-04T14:45:08.717802Z",
"structure_string": "Li4 Cd4 P4 O16\n1.0\n4.863500 0.000000 0.000000\n0.000000 6.375177 0.000000\n0.000000 0.000000 10.933157\nLi Cd P O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.542050 0.750000 0.716384 Cd\n0.042050 0.250000 0.783616 Cd\n0.457950 0.250000 0.283616 Cd\n0.957950 0.750000 0.216384 Cd\n0.396346 0.750000 0.411789 P\n0.896346 0.250000 0.088211 P\n0.603654 0.250000 0.588211 P\n0.103654 0.750000 0.911789 P\n0.735748 0.054736 0.654344 O\n0.235748 0.945264 0.845656 O\n0.264252 0.554736 0.345656 O\n0.764252 0.445264 0.154344 O\n0.787785 0.750000 0.907938 O\n0.287785 0.250000 0.592062 O\n0.212215 0.250000 0.092062 O\n0.712215 0.750000 0.407938 O\n0.226019 0.750000 0.043633 O\n0.726019 0.250000 0.456367 O\n0.773981 0.250000 0.956367 O\n0.273981 0.750000 0.543633 O\n0.235748 0.554736 0.845656 O\n0.735748 0.445264 0.654344 O\n0.764252 0.054736 0.154344 O\n0.264252 0.945264 0.345656 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08259833243805673,
"volume": 338.9898945114678,
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"formula_full": "Li4 Cd4 P4 O16",
"formula_reduced": "LiCdPO4",
"formula_anonymous": "ABCD4",
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{
"id": "mp-696308",
"created_at": "2022-09-04T14:45:08.719615Z",
"structure_string": "B6 H14 C2 O2\n1.0\n5.851622 0.000000 0.000000\n1.270379 5.832664 0.000000\n2.410846 1.649276 8.349428\nB H C O\n6 14 2 2\ndirect\n0.834564 0.269979 0.346981 B\n0.596178 0.388276 0.238770 B\n0.788010 0.574804 0.244452 B\n0.165366 0.736145 0.650671 B\n0.380863 0.618866 0.778013 B\n0.200110 0.432575 0.759359 B\n0.696883 0.133936 0.422629 H\n0.915022 0.327956 0.441687 H\n0.635658 0.277363 0.134592 H\n0.398566 0.407624 0.325422 H\n0.634543 0.598513 0.155057 H\n0.971067 0.607133 0.145006 H\n0.708307 0.705519 0.337084 H\n0.304327 0.866668 0.568700 H\n0.085944 0.661017 0.562873 H\n0.333827 0.744488 0.874240 H\n0.585135 0.582485 0.703520 H\n0.313181 0.425064 0.872087 H\n0.002985 0.401720 0.839649 H\n0.309711 0.295272 0.675610 H\n0.039278 0.126143 0.246920 C\n0.957111 0.881285 0.747814 C\n0.803074 0.990204 0.822983 O\n0.192292 0.012962 0.173882 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 284.97052791968764,
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"formula_full": "B6 H14 C2 O2",
"formula_reduced": "B3H7CO",
"formula_anonymous": "ABC3D7",
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{
"id": "mp-1079977",
"created_at": "2022-09-04T14:45:08.982723Z",
"structure_string": "Ce3 Cd3 Pd3\n1.0\n3.845998 -6.661463 0.000000\n3.845998 6.661463 0.000000\n0.000000 0.000000 4.032056\nCe Cd Pd\n3 3 3\ndirect\n0.409873 0.000000 0.500000 Ce\n0.000000 0.409873 0.500000 Ce\n0.590127 0.590127 0.500000 Ce\n0.748626 0.000000 0.000000 Cd\n0.000000 0.748626 0.000000 Cd\n0.251374 0.251374 0.000000 Cd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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"volume": 206.60233473361473,
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"formula_full": "Ce3 Cd3 Pd3",
"formula_reduced": "CeCdPd",
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{
"id": "mp-1228580",
"created_at": "2022-09-04T14:45:08.723554Z",
"structure_string": "Ba2 As6 O11\n1.0\n5.352187 0.000000 0.000000\n0.737117 7.292712 0.000000\n0.643234 3.237923 8.988137\nBa As O\n2 6 11\ndirect\n0.217745 0.311427 0.416170 Ba\n0.742467 0.698522 0.562930 Ba\n0.736807 0.127631 0.186281 As\n0.260496 0.884207 0.820466 As\n0.801709 0.594923 0.117706 As\n0.195062 0.420434 0.908338 As\n0.254134 0.857663 0.273607 As\n0.736595 0.136731 0.739227 As\n0.989563 0.024288 0.320163 O\n0.005012 0.976211 0.689760 O\n0.909255 0.455874 0.830463 O\n0.116807 0.482210 0.081342 O\n0.671579 0.352378 0.228189 O\n0.338741 0.655606 0.791909 O\n0.275476 0.677568 0.445568 O\n0.749024 0.325238 0.572932 O\n0.489655 0.015210 0.318008 O\n0.492656 0.008454 0.679028 O\n0.890417 0.647726 0.269015 O\n",
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{
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"structure_string": "Cu15 Sn12\n1.0\n3.701355 6.418347 0.000000\n-3.701355 6.418347 0.000000\n0.000000 0.058878 10.308921\nCu Sn\n15 12\ndirect\n0.678477 0.321523 0.000000 Cu\n0.020677 0.996343 0.376850 Cu\n0.003657 0.979323 0.623150 Cu\n0.003849 0.011405 0.125766 Cu\n0.988595 0.996151 0.874234 Cu\n0.027614 0.314302 0.250218 Cu\n0.685698 0.972386 0.749782 Cu\n0.339049 0.313249 0.377216 Cu\n0.686751 0.660951 0.622784 Cu\n0.353821 0.314005 0.125791 Cu\n0.685995 0.646179 0.874209 Cu\n0.702165 0.619107 0.125783 Cu\n0.380893 0.297835 0.874217 Cu\n0.704772 0.632386 0.376524 Cu\n0.367614 0.295228 0.623476 Cu\n0.321804 0.678196 0.000000 Sn\n0.348011 0.651989 0.500000 Sn\n0.377184 0.949275 0.249254 Sn\n0.050725 0.622816 0.750746 Sn\n0.686083 0.956116 0.018840 Sn\n0.043884 0.313917 0.981160 Sn\n0.687125 0.975453 0.480519 Sn\n0.024547 0.312875 0.519481 Sn\n0.661391 0.320964 0.268440 Sn\n0.679036 0.338609 0.731560 Sn\n0.029414 0.671131 0.249367 Sn\n0.328869 0.970586 0.750633 Sn\n",
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{
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"structure_string": "Ce5 Mg1\n1.0\n1.600428 -2.772022 0.000000\n1.600428 2.772022 0.000000\n0.000000 0.000000 17.657273\nCe Mg\n5 1\ndirect\n0.000000 0.000000 0.832860 Ce\n0.666667 0.333333 0.664818 Ce\n0.000000 0.000000 0.500000 Ce\n0.666667 0.333333 0.335182 Ce\n0.000000 0.000000 0.167140 Ce\n0.666667 0.333333 0.000000 Mg\n",
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{
"id": "mp-1104227",
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"structure_string": "Fe2 Se2 O10\n1.0\n3.193109 4.207803 -1.481587\n3.193109 -4.207803 -1.481587\n-6.441303 0.000000 -4.058565\nFe Se O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.081457 0.418543 0.250000 Se\n0.918543 0.581457 0.750000 Se\n0.212783 0.321439 0.080064 O\n0.178561 0.287217 0.419936 O\n0.787217 0.678561 0.919936 O\n0.821439 0.712783 0.580064 O\n0.199948 0.767448 0.381291 O\n0.732552 0.300052 0.118709 O\n0.800052 0.232552 0.618709 O\n0.267448 0.699948 0.881291 O\n0.680648 0.819352 0.250000 O\n0.319352 0.180648 0.750000 O\n",
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{
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{
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"structure_string": "Na8 Zr2 Mo8 O32\n1.0\n-5.620523 5.620523 5.939323\n5.620523 -5.620523 5.939323\n5.620523 5.620523 -5.939323\nNa Zr Mo O\n8 2 8 32\ndirect\n0.506251 0.393082 0.340453 Na\n0.052629 0.165798 0.659547 Na\n0.915798 0.756251 0.613169 Na\n0.834202 0.493749 0.886831 Na\n0.243749 0.856918 0.159547 Na\n0.143082 0.302629 0.386831 Na\n0.606918 0.947371 0.113169 Na\n0.697371 0.084202 0.840453 Na\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.165977 0.429946 0.093254 Mo\n0.413308 0.177278 0.593254 Mo\n0.584023 0.820054 0.406746 Mo\n0.822722 0.415977 0.236030 Mo\n0.336692 0.072722 0.906746 Mo\n0.927278 0.834023 0.263970 Mo\n0.179946 0.586692 0.763970 Mo\n0.570054 0.663308 0.736030 Mo\n0.800097 0.924118 0.536439 O\n0.734566 0.484317 0.089802 O\n0.355485 0.605236 0.589802 O\n0.013658 0.050097 0.375979 O\n0.074286 0.379767 0.602678 O\n0.508006 0.840288 0.552760 O\n0.044754 0.491994 0.332282 O\n0.675714 0.870233 0.897322 O\n0.287528 0.955246 0.447240 O\n0.241994 0.409712 0.947240 O\n0.777089 0.471608 0.397322 O\n0.129767 0.027089 0.805481 O\n0.620233 0.222911 0.694519 O\n0.394764 0.984566 0.750250 O\n0.736342 0.199903 0.124021 O\n0.362321 0.986342 0.036439 O\n0.515683 0.605485 0.250250 O\n0.972911 0.778392 0.102678 O\n0.387679 0.263658 0.463561 O\n0.355236 0.265434 0.749750 O\n0.705246 0.758006 0.167718 O\n0.949903 0.325882 0.963561 O\n0.462472 0.294754 0.052760 O\n0.075882 0.612321 0.875979 O\n0.674118 0.637679 0.624021 O\n0.015434 0.765683 0.410198 O\n0.394515 0.644764 0.910198 O\n0.159712 0.712472 0.667718 O\n0.221608 0.324286 0.194519 O\n0.528392 0.925714 0.305481 O\n0.234317 0.644515 0.249750 O\n0.590288 0.537528 0.832282 O\n",
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],
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{
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"structure_string": "U2 Fe1 Si3\n1.0\n3.691390 0.000000 0.000000\n0.000000 4.067546 0.000000\n0.000000 0.000000 6.938017\nU Fe Si\n2 1 3\ndirect\n0.000000 0.000000 0.010915 U\n0.000000 0.500000 0.491851 U\n0.500000 0.000000 0.330499 Fe\n0.500000 0.500000 0.833344 Si\n0.500000 0.500000 0.170311 Si\n0.500000 0.000000 0.663080 Si\n",
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"elements": [
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],
"chemical_system": "Fe-Si-U",
"density": 9.821647774621095,
"density_atomic": 0.05759615426836265,
"volume": 104.17362194086242,
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"formula_full": "U2 Fe1 Si3",
"formula_reduced": "U2FeSi3",
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}
]
}