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{
"id": "mp-541240",
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"structure_string": "Sb12 O8 F20\n1.0\n6.087159 0.000000 0.000000\n0.000000 9.355135 0.000000\n0.000000 4.363655 12.733931\nSb O F\n12 8 20\ndirect\n0.944097 0.750000 0.000000 Sb\n0.055903 0.250000 0.000000 Sb\n0.566632 0.884711 0.208768 Sb\n0.566632 0.615289 0.791232 Sb\n0.433368 0.115289 0.791232 Sb\n0.433368 0.384711 0.208768 Sb\n0.624230 0.750000 0.500000 Sb\n0.375770 0.250000 0.500000 Sb\n0.956754 0.588374 0.362479 Sb\n0.956754 0.911626 0.637521 Sb\n0.043246 0.411626 0.637521 Sb\n0.043246 0.088374 0.362479 Sb\n0.739550 0.780989 0.339002 O\n0.739550 0.719011 0.660998 O\n0.260450 0.219011 0.660998 O\n0.260450 0.280989 0.339002 O\n0.839005 0.921250 0.492046 O\n0.839005 0.578750 0.507954 O\n0.160995 0.078750 0.507954 O\n0.160995 0.421250 0.492046 O\n0.197222 0.733115 0.359991 F\n0.197222 0.766885 0.640009 F\n0.802778 0.266885 0.640009 F\n0.802778 0.233115 0.359991 F\n0.727269 0.914814 0.957182 F\n0.727269 0.585186 0.042818 F\n0.272731 0.085186 0.042818 F\n0.272731 0.414814 0.957182 F\n0.549198 0.508894 0.295756 F\n0.549198 0.991106 0.704244 F\n0.450802 0.491106 0.704244 F\n0.450802 0.008894 0.295756 F\n0.862290 0.768922 0.149719 F\n0.862290 0.731078 0.850281 F\n0.137710 0.231078 0.850281 F\n0.137710 0.268922 0.149719 F\n0.225531 0.945214 0.843831 F\n0.225531 0.554786 0.156169 F\n0.774469 0.054786 0.156169 F\n0.774469 0.445214 0.843831 F\n",
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{
"id": "mp-1042277",
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"structure_string": "Mg2 Ag4 O8\n1.0\n3.168516 -0.534790 0.714962\n0.187137 8.037230 0.793629\n0.084487 0.435562 7.698455\nMg Ag O\n2 4 8\ndirect\n0.300663 0.181919 0.206578 Mg\n0.701543 0.796150 0.826506 Mg\n0.666065 0.164609 0.559642 Ag\n0.071835 0.520988 0.201802 Ag\n0.930515 0.457121 0.831242 Ag\n0.336419 0.813539 0.473442 Ag\n0.843431 0.639740 0.631884 O\n0.577955 0.256523 0.786090 O\n0.424445 0.721598 0.246956 O\n0.158934 0.338376 0.401162 O\n0.304279 0.933545 0.700643 O\n0.890936 0.314724 0.085161 O\n0.698018 0.044561 0.332388 O\n0.111272 0.663405 0.947946 O\n",
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"density": 5.171200665867437,
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"volume": 195.26166934591723,
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"formula_full": "Mg2 Ag4 O8",
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},
{
"id": "mp-1041397",
"created_at": "2022-09-04T14:40:17.110552Z",
"structure_string": "Ca2 Co8 O18\n1.0\n8.268766 0.000000 0.000000\n0.000000 8.268766 0.000000\n0.000000 0.000000 5.195152\nCa Co O\n2 8 18\ndirect\n0.000000 0.500000 0.862239 Ca\n0.500000 0.000000 0.137761 Ca\n0.714386 0.411616 0.391752 Co\n0.411616 0.285614 0.608248 Co\n0.911616 0.785614 0.391752 Co\n0.214386 0.911616 0.608248 Co\n0.285614 0.588384 0.391752 Co\n0.088384 0.214386 0.391752 Co\n0.785614 0.088384 0.608248 Co\n0.588384 0.714386 0.608248 Co\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.572287 0.756084 0.917608 O\n0.743916 0.072287 0.917608 O\n0.256084 0.927713 0.917608 O\n0.427713 0.243916 0.917608 O\n0.927713 0.743916 0.082392 O\n0.756084 0.427713 0.082392 O\n0.243916 0.572287 0.082392 O\n0.072287 0.256084 0.082392 O\n0.210229 0.394486 0.552056 O\n0.105514 0.710229 0.552056 O\n0.894486 0.289771 0.552056 O\n0.789771 0.605514 0.552056 O\n0.710229 0.894486 0.447944 O\n0.394486 0.789771 0.447944 O\n0.605514 0.210229 0.447944 O\n0.289771 0.105514 0.447944 O\n",
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"elements": [
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"volume": 355.20548420917413,
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"formula_full": "Ca2 Co8 O18",
"formula_reduced": "CaCo4O9",
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"energy": -184.86294501,
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"spacegroup": 85
},
{
"id": "mp-1028193",
"created_at": "2022-09-04T14:40:17.111876Z",
"structure_string": "Ca1 Mg14 Fe1\n1.0\n6.394013 -0.000000 -0.000000\n-3.197006 5.537377 -0.000000\n0.000000 0.000000 10.096616\nCa Mg Fe\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.176787 0.838393 0.125000 Mg\n0.160068 0.830034 0.625000 Mg\n0.661607 0.323213 0.125000 Mg\n0.669966 0.339932 0.625000 Mg\n0.661607 0.838393 0.125000 Mg\n0.669966 0.830034 0.625000 Mg\n0.328376 0.171624 0.395641 Mg\n0.328376 0.171624 0.854359 Mg\n0.328376 0.656753 0.395641 Mg\n0.328376 0.656753 0.854359 Mg\n0.843247 0.171624 0.395641 Mg\n0.843247 0.171624 0.854359 Mg\n0.833333 0.666667 0.365897 Mg\n0.833333 0.666667 0.884103 Mg\n0.166667 0.333333 0.625000 Fe\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ca-Fe-Mg",
"density": 2.0261628235370868,
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"volume": 357.4813971825872,
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"formula_full": "Ca1 Mg14 Fe1",
"formula_reduced": "CaMg14Fe",
"formula_anonymous": "ABC14",
"energy": -30.67158248,
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},
{
"id": "mp-1095942",
"created_at": "2022-09-04T14:40:17.124441Z",
"structure_string": "Sr2 Mg1 Tl1\n1.0\n-6.910624 6.935824 9.719393\n6.910624 -6.935824 9.719393\n6.910624 6.935824 -9.719393\nSr Mg Tl\n2 1 1\ndirect\n0.000000 0.268139 0.268139 Sr\n0.000000 0.731861 0.731861 Sr\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"volume": 1863.435919200847,
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"formula_full": "Sr2 Mg1 Tl1",
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{
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"created_at": "2022-09-04T14:40:18.619783Z",
"structure_string": "Ba2 Sr1 Np1\n1.0\n0.000000 4.663540 4.663540\n4.663540 0.000000 4.663540\n4.663540 4.663540 0.000000\nBa Sr Np\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Np\n",
"nsites": 4,
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"density": 4.905659709840672,
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"volume": 202.85098181625978,
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"formula_full": "Ba2 Sr1 Np1",
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{
"id": "mp-505789",
"created_at": "2022-09-04T14:40:17.136145Z",
"structure_string": "Ce4 Ni14 P8\n1.0\n3.759059 0.000000 0.000000\n0.000000 9.149726 0.000000\n0.000000 0.000000 10.352752\nCe Ni P\n4 14 8\ndirect\n0.000000 0.061131 0.000201 Ce\n0.500000 0.938869 0.500201 Ce\n0.000000 0.441002 0.778757 Ce\n0.500000 0.558998 0.278757 Ce\n0.000000 0.079997 0.308866 Ni\n0.500000 0.920003 0.808866 Ni\n0.000000 0.192806 0.567236 Ni\n0.500000 0.807194 0.067236 Ni\n0.000000 0.400476 0.078353 Ni\n0.500000 0.599524 0.578353 Ni\n0.000000 0.440714 0.475547 Ni\n0.500000 0.559286 0.975547 Ni\n0.000000 0.755401 0.899503 Ni\n0.500000 0.244599 0.399503 Ni\n0.000000 0.777458 0.667406 Ni\n0.500000 0.222542 0.167406 Ni\n0.000000 0.814709 0.264332 Ni\n0.500000 0.185291 0.764332 Ni\n0.000000 0.025875 0.718402 P\n0.500000 0.974125 0.218402 P\n0.000000 0.316767 0.283397 P\n0.500000 0.683233 0.783397 P\n0.000000 0.655385 0.088082 P\n0.500000 0.344615 0.588082 P\n0.000000 0.689078 0.465225 P\n0.500000 0.310922 0.965225 P\n",
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{
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"structure_string": "Ca4 Mn4 O8\n1.0\n3.212860 0.000000 0.000000\n0.000000 5.725642 0.000000\n0.000000 0.000000 11.402948\nCa Mn O\n4 4 8\ndirect\n0.250000 0.995476 0.135441 Ca\n0.750000 0.004524 0.864559 Ca\n0.750000 0.495476 0.364559 Ca\n0.250000 0.504524 0.635441 Ca\n0.250000 0.490957 0.111813 Mn\n0.750000 0.509043 0.888187 Mn\n0.750000 0.990957 0.388187 Mn\n0.250000 0.009043 0.611813 Mn\n0.750000 0.273732 0.194713 O\n0.250000 0.726268 0.805287 O\n0.250000 0.773732 0.305287 O\n0.750000 0.226268 0.694713 O\n0.750000 0.734764 0.048427 O\n0.250000 0.265236 0.951573 O\n0.750000 0.765236 0.548427 O\n0.250000 0.234764 0.451573 O\n",
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"formula_full": "Ca4 Mn4 O8",
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{
"id": "mp-766483",
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"structure_string": "Li14 Cu24 S20\n1.0\n3.754588 0.000000 0.000000\n0.000000 14.981764 0.000000\n0.000000 0.662508 15.435228\nLi Cu S\n14 24 20\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.875645 0.705439 Li\n0.000000 0.800213 0.920971 Li\n0.500000 0.798380 0.384746 Li\n0.500000 0.725233 0.598852 Li\n0.000000 0.684885 0.102894 Li\n0.000000 0.602987 0.303683 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.397013 0.696317 Li\n0.000000 0.315115 0.897106 Li\n0.500000 0.274767 0.401148 Li\n0.500000 0.201620 0.615254 Li\n0.000000 0.199787 0.079029 Li\n0.000000 0.124355 0.294561 Li\n0.500000 0.004575 0.194614 Cu\n0.000000 0.947843 0.434526 Cu\n0.500000 0.916153 0.553608 Cu\n0.000000 0.913480 0.269981 Cu\n0.000000 0.886770 0.094645 Cu\n0.500000 0.803633 0.191435 Cu\n0.000000 0.685972 0.753048 Cu\n0.500000 0.658006 0.870401 Cu\n0.000000 0.602201 0.499100 Cu\n0.500000 0.551032 0.738427 Cu\n0.000000 0.515375 0.856477 Cu\n0.500000 0.510453 0.580994 Cu\n0.500000 0.489547 0.419006 Cu\n0.000000 0.484625 0.143523 Cu\n0.500000 0.448968 0.261573 Cu\n0.000000 0.397799 0.500900 Cu\n0.500000 0.341994 0.129599 Cu\n0.000000 0.314028 0.246952 Cu\n0.500000 0.196367 0.808565 Cu\n0.000000 0.113230 0.905355 Cu\n0.000000 0.086520 0.730019 Cu\n0.500000 0.083847 0.446392 Cu\n0.000000 0.052157 0.565474 Cu\n0.500000 0.995425 0.805386 Cu\n0.000000 0.964177 0.877303 S\n0.500000 0.978640 0.343629 S\n0.000000 0.830373 0.533631 S\n0.500000 0.817961 0.043310 S\n0.500000 0.773242 0.763591 S\n0.000000 0.763922 0.266846 S\n0.000000 0.627674 0.950527 S\n0.500000 0.638735 0.427270 S\n0.000000 0.581487 0.647486 S\n0.500000 0.569453 0.167915 S\n0.500000 0.430547 0.832085 S\n0.000000 0.418513 0.352514 S\n0.500000 0.361265 0.572730 S\n0.000000 0.372326 0.049473 S\n0.000000 0.236078 0.733154 S\n0.500000 0.226758 0.236409 S\n0.500000 0.182039 0.956690 S\n0.000000 0.169627 0.466369 S\n0.500000 0.021360 0.656371 S\n0.000000 0.035823 0.122697 S\n",
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{
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"structure_string": "Eu1 Si2 Au2\n1.0\n-2.194883 2.194883 5.095009\n2.194883 -2.194883 5.095009\n2.194883 2.194883 -5.095009\nEu Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.614803 0.614803 0.000000 Si\n0.385197 0.385197 0.000000 Si\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
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{
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"elements": [
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],
"chemical_system": "B-Ni-Y",
"density": 7.449817880445649,
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"formula_full": "Y2 Ni8 B2",
"formula_reduced": "YNi4B",
"formula_anonymous": "ABC4",
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"is_stable": null,
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},
{
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"structure_string": "K6 Bi2 O8\n1.0\n6.556613 0.000000 0.000000\n-1.835009 6.467783 0.000000\n-0.972532 -1.886404 7.539900\nK Bi O\n6 2 8\ndirect\n0.668559 0.777904 0.977524 K\n0.837260 0.234047 0.830983 K\n0.648244 0.774262 0.465876 K\n0.351756 0.225738 0.534124 K\n0.331441 0.222096 0.022476 K\n0.162740 0.765953 0.169017 K\n0.846574 0.301443 0.314381 Bi\n0.153426 0.698557 0.685619 Bi\n0.980793 0.900113 0.769966 O\n0.019207 0.099887 0.230034 O\n0.236060 0.525727 0.857948 O\n0.763940 0.474273 0.142052 O\n0.445922 0.939201 0.726951 O\n0.554078 0.060799 0.273049 O\n0.182841 0.552655 0.425379 O\n0.817159 0.447345 0.574621 O\n",
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"chemical_system": "Bi-K-O",
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}
]
}