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{
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{
"id": "mp-1222952",
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"structure_string": "La1 Ce1 Si4 Pd4\n1.0\n4.242983 0.000000 0.000000\n0.000000 4.242983 0.000000\n0.000000 0.000000 9.956163\nLa Ce Si Pd\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.117624 Si\n0.000000 0.000000 0.619836 Si\n0.000000 0.000000 0.380164 Si\n0.500000 0.500000 0.882376 Si\n0.000000 0.500000 0.247861 Pd\n0.500000 0.000000 0.752139 Pd\n0.500000 0.000000 0.247861 Pd\n0.000000 0.500000 0.752139 Pd\n",
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{
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{
"id": "mp-36358",
"created_at": "2022-09-04T14:40:00.197215Z",
"structure_string": "Ca2 Gd4 S8\n1.0\n-4.217583 4.217583 4.223376\n4.217583 -4.217583 4.223376\n4.217583 4.217583 -4.223376\nCa Gd S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.375000 0.753087 0.878087 Gd\n0.246913 0.125000 0.621913 Gd\n0.875000 0.496913 0.121913 Gd\n0.503087 0.625000 0.378087 Gd\n0.485423 0.235073 0.104776 S\n0.619703 0.014927 0.750350 S\n0.764927 0.869703 0.250350 S\n0.130646 0.380297 0.395224 S\n0.264577 0.869354 0.249650 S\n0.619354 0.514577 0.749650 S\n0.130297 0.380646 0.895224 S\n0.985073 0.735423 0.604776 S\n",
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"elements": [
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],
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"density": 5.336217470670494,
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"volume": 300.5017566265973,
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"formula_full": "Ca2 Gd4 S8",
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"formula_anonymous": "AB2C4",
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},
{
"id": "mp-758932",
"created_at": "2022-09-04T14:40:00.236006Z",
"structure_string": "Li40 Fe8 H8 O32\n1.0\n8.954249 0.000000 0.000000\n0.000000 9.137809 0.000000\n0.000000 0.000000 10.813709\nLi Fe H O\n40 8 8 32\ndirect\n0.981592 0.584729 0.201966 Li\n0.981592 0.915271 0.201966 Li\n0.074057 0.065922 0.428855 Li\n0.074057 0.434078 0.428855 Li\n0.078432 0.750000 0.431612 Li\n0.118099 0.250000 0.976921 Li\n0.107963 0.569126 0.986585 Li\n0.107963 0.930874 0.986585 Li\n0.205018 0.588075 0.619937 Li\n0.205018 0.911925 0.619937 Li\n0.294982 0.088075 0.119937 Li\n0.294982 0.411925 0.119937 Li\n0.392037 0.069126 0.486585 Li\n0.392037 0.430874 0.486585 Li\n0.381901 0.750000 0.476921 Li\n0.421568 0.250000 0.931612 Li\n0.425943 0.565922 0.928855 Li\n0.425943 0.934078 0.928855 Li\n0.518408 0.084729 0.701966 Li\n0.518408 0.415271 0.701966 Li\n0.481592 0.584729 0.298034 Li\n0.481592 0.915271 0.298034 Li\n0.574057 0.065922 0.071145 Li\n0.574057 0.434078 0.071145 Li\n0.578432 0.750000 0.068388 Li\n0.618099 0.250000 0.523079 Li\n0.607963 0.569126 0.513415 Li\n0.607963 0.930874 0.513415 Li\n0.705018 0.588075 0.880063 Li\n0.705018 0.911925 0.880063 Li\n0.794982 0.088075 0.380063 Li\n0.794982 0.411925 0.380063 Li\n0.892037 0.069126 0.013415 Li\n0.892037 0.430874 0.013415 Li\n0.881901 0.750000 0.023079 Li\n0.921568 0.250000 0.568388 Li\n0.925943 0.934078 0.571145 Li\n0.925943 0.565922 0.571145 Li\n0.018408 0.084729 0.798034 Li\n0.018408 0.415271 0.798034 Li\n0.022621 0.250000 0.218181 Fe\n0.210854 0.250000 0.624473 Fe\n0.289146 0.750000 0.124473 Fe\n0.477379 0.750000 0.718181 Fe\n0.522621 0.250000 0.281819 Fe\n0.710854 0.250000 0.875527 Fe\n0.789146 0.750000 0.375527 Fe\n0.977379 0.750000 0.781819 Fe\n0.225369 0.582860 0.315270 H\n0.225369 0.917140 0.315270 H\n0.274631 0.082860 0.815270 H\n0.274631 0.417140 0.815270 H\n0.725369 0.582860 0.184730 H\n0.725369 0.917140 0.184730 H\n0.774631 0.082860 0.684730 H\n0.774631 0.417140 0.684730 H\n0.054574 0.750000 0.616053 O\n0.074378 0.417247 0.120567 O\n0.074378 0.082753 0.120567 O\n0.078920 0.415578 0.618972 O\n0.078920 0.084422 0.618972 O\n0.077385 0.750000 0.107378 O\n0.243820 0.074452 0.902501 O\n0.243820 0.425548 0.902501 O\n0.256180 0.574452 0.402501 O\n0.256180 0.925548 0.402501 O\n0.422615 0.250000 0.607378 O\n0.421080 0.584422 0.118972 O\n0.421080 0.915578 0.118972 O\n0.425622 0.582753 0.620567 O\n0.425622 0.917247 0.620567 O\n0.445426 0.250000 0.116053 O\n0.554574 0.750000 0.883947 O\n0.574378 0.082753 0.379433 O\n0.574378 0.417247 0.379433 O\n0.578920 0.084422 0.881028 O\n0.578920 0.415578 0.881028 O\n0.577385 0.750000 0.392622 O\n0.743820 0.074452 0.597499 O\n0.743820 0.425548 0.597499 O\n0.756180 0.574452 0.097499 O\n0.756180 0.925548 0.097499 O\n0.922615 0.250000 0.892622 O\n0.921080 0.915578 0.381028 O\n0.921080 0.584422 0.381028 O\n0.925622 0.917247 0.879433 O\n0.925622 0.582753 0.879433 O\n0.945426 0.250000 0.383947 O\n",
"nsites": 88,
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"elements": [
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"density": 2.3354934071087734,
"density_atomic": 0.09945731956041945,
"volume": 884.8016454589928,
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"formula_full": "Li40 Fe8 H8 O32",
"formula_reduced": "Li5FeHO4",
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"spacegroup": 62
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{
"id": "mp-1197734",
"created_at": "2022-09-04T14:40:00.246040Z",
"structure_string": "Pr12 Fe26 Bi2\n1.0\n8.139283 0.000000 0.000000\n0.000000 8.139283 0.000000\n-4.069642 -4.069642 11.916837\nPr Fe Bi\n12 26 2\ndirect\n0.602689 0.602689 0.205378 Pr\n0.102689 0.102689 0.205378 Pr\n0.397311 0.397311 0.794622 Pr\n0.897311 0.897311 0.794622 Pr\n0.977004 0.477004 0.632616 Pr\n0.655612 0.155612 0.632616 Pr\n0.155612 0.977004 0.632616 Pr\n0.477004 0.655612 0.632616 Pr\n0.022996 0.522996 0.367384 Pr\n0.344388 0.844388 0.367384 Pr\n0.844388 0.022996 0.367384 Pr\n0.522996 0.344388 0.367384 Pr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.710561 0.567211 0.000000 Fe\n0.289439 0.432789 0.000000 Fe\n0.789439 0.067211 0.000000 Fe\n0.210561 0.932789 0.000000 Fe\n0.567211 0.289439 0.000000 Fe\n0.432789 0.710561 0.000000 Fe\n0.067211 0.210561 0.000000 Fe\n0.932789 0.789439 0.000000 Fe\n0.120498 0.620498 0.884549 Fe\n0.764051 0.264051 0.884549 Fe\n0.264051 0.120498 0.884549 Fe\n0.620498 0.764051 0.884549 Fe\n0.879502 0.379502 0.115451 Fe\n0.235949 0.735949 0.115451 Fe\n0.735949 0.879502 0.115451 Fe\n0.379502 0.235949 0.115451 Fe\n0.294110 0.794110 0.815221 Fe\n0.521112 0.021112 0.815221 Fe\n0.021112 0.294110 0.815221 Fe\n0.794110 0.521112 0.815221 Fe\n0.705890 0.205890 0.184779 Fe\n0.478888 0.978888 0.184779 Fe\n0.978888 0.705890 0.184779 Fe\n0.205890 0.478888 0.184779 Fe\n0.250000 0.250000 0.500000 Bi\n0.750000 0.750000 0.500000 Bi\n",
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"formula_full": "Pr12 Fe26 Bi2",
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"spacegroup": 140
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{
"id": "mp-754980",
"created_at": "2022-09-04T14:40:00.435123Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n-2.565517 4.860585 -0.000073\n-2.565506 1.753164 4.533303\n3.258159 4.827080 -0.023025\nZr Mn O\n2 2 6\ndirect\n0.710196 0.144902 0.434718 Zr\n0.289800 0.855102 0.565288 Zr\n0.718404 0.640797 0.922420 Mn\n0.281652 0.359169 0.077495 Mn\n0.507711 0.446910 0.259856 O\n0.785521 0.767551 0.259850 O\n0.187062 0.045380 0.259853 O\n0.812919 0.954629 0.740174 O\n0.214460 0.232462 0.740178 O\n0.492275 0.553099 0.740169 O\n",
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{
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"structure_string": "Ca4 Zr8 Pb4 O24\n1.0\n8.278888 0.000000 0.000000\n0.041687 8.281468 0.000000\n0.046411 0.023490 8.290879\nCa Zr Pb O\n4 8 4 24\ndirect\n0.514680 0.509632 0.999052 Ca\n0.498451 0.013968 0.014055 Ca\n0.017218 0.012298 0.500395 Ca\n0.011018 0.500203 0.013703 Ca\n0.747866 0.749700 0.752333 Zr\n0.248454 0.249366 0.245446 Zr\n0.746007 0.242314 0.249109 Zr\n0.240072 0.250897 0.746726 Zr\n0.253248 0.743105 0.238485 Zr\n0.740226 0.241587 0.754173 Zr\n0.242649 0.749452 0.742520 Zr\n0.750848 0.741012 0.239069 Zr\n0.515791 0.514188 0.517475 Pb\n0.017249 0.012068 0.013886 Pb\n0.508531 0.997040 0.504593 Pb\n0.995616 0.509011 0.510308 Pb\n0.272282 0.187335 0.992008 O\n0.190732 0.990951 0.271349 O\n0.992701 0.275001 0.189402 O\n0.700808 0.763400 0.491183 O\n0.764491 0.491321 0.700288 O\n0.490585 0.692197 0.772322 O\n0.780156 0.674391 0.988167 O\n0.679497 0.989315 0.790237 O\n0.987459 0.785551 0.682949 O\n0.190543 0.265993 0.490611 O\n0.281143 0.489558 0.176085 O\n0.491221 0.185427 0.265598 O\n0.709072 0.487203 0.279152 O\n0.484723 0.291199 0.724448 O\n0.282601 0.714326 0.485589 O\n0.984832 0.221695 0.789402 O\n0.219784 0.787672 0.985720 O\n0.784015 0.986943 0.216439 O\n0.181254 0.500116 0.777851 O\n0.500977 0.773325 0.178258 O\n0.775114 0.184609 0.500343 O\n0.000692 0.689277 0.251190 O\n0.685155 0.272531 0.000150 O\n0.256236 0.998822 0.693930 O\n",
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"formula_full": "Ca4 Zr8 Pb4 O24",
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{
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"structure_string": "Eu1 Cu5\n1.0\n2.579593 -4.467986 0.000000\n2.579593 4.467986 0.000000\n0.000000 0.000000 4.042820\nEu Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.500000 0.500000 Cu\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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{
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"structure_string": "Bi1\n1.0\n3.277897 0.000000 0.000000\n0.000000 3.277897 0.000000\n0.000000 0.000000 3.277897\nBi\n1\ndirect\n0.500000 0.500000 0.500000 Bi\n",
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{
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"structure_string": "Sr2 Ce1 Ni1 O6\n1.0\n-0.000000 -4.058975 -4.058975\n4.058975 0.000000 -4.058975\n4.058975 -4.058975 -0.000000\nSr Ce Ni O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731675 0.268325 0.268325 O\n0.268325 0.731675 0.731675 O\n0.731675 0.268325 0.731675 O\n0.268325 0.731675 0.268325 O\n0.731675 0.731675 0.268325 O\n0.268325 0.268325 0.731675 O\n",
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