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{
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{
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{
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"structure_string": "Ag26 Pb12 O36\n1.0\n6.002268 0.000000 0.000000\n-0.068819 10.397572 0.000000\n-0.014284 -0.090441 19.466112\nAg Pb O\n26 12 36\ndirect\n0.001340 0.998410 0.411180 Ag\n0.994351 0.006076 0.744380 Ag\n0.250703 0.749318 0.000261 Ag\n0.486035 0.499791 0.254972 Ag\n0.493707 0.505893 0.744243 Ag\n0.752096 0.750209 0.000741 Ag\n0.749128 0.747348 0.334711 Ag\n0.750834 0.750493 0.666381 Ag\n0.000065 0.499690 0.999065 Ag\n0.999990 0.499955 0.666731 Ag\n0.002472 0.999859 0.255323 Ag\n0.007501 0.993977 0.587828 Ag\n0.997595 0.001629 0.919901 Ag\n0.249706 0.746709 0.332614 Ag\n0.251235 0.250548 0.999447 Ag\n0.248755 0.250170 0.665944 Ag\n0.249604 0.253070 0.333532 Ag\n0.498189 0.500141 0.077788 Ag\n0.508421 0.493739 0.588060 Ag\n0.514091 0.498447 0.412695 Ag\n0.499373 0.501533 0.922042 Ag\n0.496689 0.999626 0.000107 Ag\n0.499248 0.000334 0.334394 Ag\n0.499516 0.000171 0.666519 Ag\n0.750005 0.253039 0.333868 Ag\n0.751637 0.249574 0.001512 Ag\n0.492598 0.832325 0.502216 Pb\n0.504689 0.834839 0.164990 Pb\n0.497923 0.830394 0.831387 Pb\n0.998776 0.664696 0.167881 Pb\n0.005223 0.666613 0.831039 Pb\n0.000226 0.665898 0.500306 Pb\n0.000099 0.335351 0.167967 Pb\n0.992832 0.337800 0.500418 Pb\n0.997807 0.330028 0.830922 Pb\n0.502867 0.165044 0.164977 Pb\n0.500648 0.171016 0.502420 Pb\n0.505249 0.166318 0.831330 Pb\n0.311142 0.687573 0.103095 O\n0.312720 0.686855 0.771074 O\n0.313318 0.685102 0.434836 O\n0.625830 0.001421 0.564215 O\n0.625560 0.000694 0.231127 O\n0.619867 0.997867 0.896594 O\n0.685026 0.687350 0.231571 O\n0.684211 0.688030 0.564146 O\n0.694555 0.689297 0.896359 O\n0.812717 0.805021 0.104300 O\n0.805284 0.812278 0.437673 O\n0.814924 0.812597 0.769170 O\n0.812171 0.193958 0.104436 O\n0.811543 0.187117 0.435595 O\n0.811750 0.186623 0.770859 O\n0.873675 0.499301 0.101798 O\n0.877823 0.503000 0.438661 O\n0.872338 0.498265 0.769078 O\n0.122865 0.500781 0.227964 O\n0.130146 0.501598 0.565317 O\n0.122056 0.497776 0.895415 O\n0.192375 0.812546 0.230073 O\n0.182675 0.811020 0.560984 O\n0.187337 0.813220 0.897864 O\n0.192106 0.188449 0.230143 O\n0.181200 0.189143 0.563063 O\n0.193140 0.188133 0.895769 O\n0.311355 0.311406 0.103051 O\n0.307171 0.313909 0.437025 O\n0.315216 0.312054 0.768966 O\n0.382950 0.999190 0.103045 O\n0.377504 0.002547 0.438210 O\n0.373573 0.998104 0.769049 O\n0.685026 0.313686 0.231513 O\n0.688634 0.312069 0.562827 O\n0.688992 0.311952 0.898408 O\n",
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{
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"structure_string": "K8 P8 H8 O24 F8\n1.0\n14.266862 0.000000 0.000000\n0.000000 7.416713 0.000000\n0.000000 0.039525 7.762072\nK P H O F\n8 8 8 24 8\ndirect\n0.174381 0.122942 0.073629 K\n0.641972 0.196193 0.407309 K\n0.402070 0.194608 0.719129 K\n0.906459 0.491422 0.810090 K\n0.406459 0.508578 0.189910 K\n0.902070 0.805392 0.280871 K\n0.141972 0.803807 0.592691 K\n0.674381 0.877058 0.926371 K\n0.416198 0.054208 0.216692 P\n0.159654 0.301977 0.596725 P\n0.896062 0.297046 0.286785 P\n0.644263 0.352962 0.879647 P\n0.144263 0.647038 0.120353 P\n0.396062 0.702954 0.713215 P\n0.659654 0.698023 0.403275 P\n0.916198 0.945792 0.783308 P\n0.850964 0.128494 0.589791 H\n0.756584 0.312235 0.077627 H\n0.997760 0.423930 0.483116 H\n0.220150 0.456991 0.376480 H\n0.720150 0.543009 0.623520 H\n0.497760 0.576070 0.516884 H\n0.256584 0.687765 0.922373 H\n0.350964 0.871506 0.410209 H\n0.851288 0.108631 0.720494 O\n0.371666 0.148702 0.065986 O\n0.453213 0.164431 0.363801 O\n0.839645 0.163507 0.391743 O\n0.202468 0.199665 0.742981 O\n0.602271 0.217232 0.760758 O\n0.691576 0.258254 0.040660 O\n0.848271 0.380814 0.132459 O\n0.069385 0.406702 0.621735 O\n0.236517 0.420293 0.502785 O\n0.943798 0.449691 0.394921 O\n0.206024 0.497137 0.191239 O\n0.706024 0.502863 0.808761 O\n0.443798 0.550309 0.605079 O\n0.736517 0.579707 0.497215 O\n0.569385 0.593298 0.378265 O\n0.348271 0.619186 0.867541 O\n0.191576 0.741746 0.959340 O\n0.102271 0.782768 0.239242 O\n0.702468 0.800335 0.257019 O\n0.339645 0.836493 0.608257 O\n0.953213 0.835569 0.636199 O\n0.871666 0.851298 0.934014 O\n0.351288 0.891369 0.279506 O\n0.004831 0.055815 0.859603 F\n0.134717 0.154265 0.449098 F\n0.983746 0.185755 0.212325 F\n0.558003 0.456789 0.970414 F\n0.058003 0.543211 0.029586 F\n0.483746 0.814245 0.787675 F\n0.634717 0.845735 0.550902 F\n0.504831 0.944185 0.140397 F\n",
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{
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"structure_string": "Li12 Cr4 B8 O24\n1.0\n0.150579 5.812035 -0.251274\n-5.118383 1.596721 7.255959\n5.393851 1.758782 7.300663\nLi Cr B O\n12 4 8 24\ndirect\n0.838573 0.331449 0.534713 Li\n0.838490 0.831471 0.034687 Li\n0.161464 0.668540 0.465296 Li\n0.161490 0.168549 0.965277 Li\n0.016698 0.958487 0.275337 Li\n0.016603 0.458431 0.775339 Li\n0.983337 0.041561 0.724645 Li\n0.983443 0.541579 0.224644 Li\n0.758016 0.080112 0.467113 Li\n0.757999 0.580133 0.967110 Li\n0.241997 0.919915 0.532870 Li\n0.241991 0.419863 0.032888 Li\n0.536559 0.549827 0.652666 Cr\n0.463613 0.450273 0.347324 Cr\n0.536643 0.049603 0.152724 Cr\n0.463323 0.950348 0.847287 Cr\n0.189629 0.200639 0.365750 B\n0.189626 0.700671 0.865751 B\n0.810375 0.799360 0.634246 B\n0.810360 0.299325 0.134252 B\n0.367467 0.275613 0.620567 B\n0.367458 0.775566 0.120620 B\n0.632476 0.724371 0.379429 B\n0.632535 0.224427 0.879411 B\n0.775985 0.140604 0.221273 O\n0.776003 0.640657 0.721223 O\n0.224005 0.859368 0.778756 O\n0.224024 0.359358 0.278793 O\n0.538441 0.247571 0.506976 O\n0.538365 0.747580 0.006987 O\n0.461579 0.752419 0.493030 O\n0.461580 0.252385 0.993030 O\n0.281254 0.438767 0.581246 O\n0.281252 0.938752 0.081259 O\n0.718760 0.561227 0.418751 O\n0.718746 0.061227 0.918756 O\n0.288095 0.075390 0.313598 O\n0.288068 0.575421 0.813604 O\n0.711804 0.924587 0.686379 O\n0.711855 0.424582 0.186356 O\n0.045004 0.161959 0.504093 O\n0.044958 0.661999 0.004088 O\n0.955064 0.838059 0.495929 O\n0.954969 0.338010 0.995893 O\n0.708535 0.835474 0.243233 O\n0.708779 0.335634 0.743245 O\n0.291372 0.164457 0.756741 O\n0.291337 0.664396 0.256816 O\n",
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{
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"id": "mp-558923",
"created_at": "2022-09-04T14:47:26.555854Z",
"structure_string": "K4 Tb4 Cr8 O32\n1.0\n5.811857 0.000000 0.000000\n0.000000 9.213665 0.000000\n0.000000 0.000000 13.910261\nK Tb Cr O\n4 4 8 32\ndirect\n0.737155 0.091023 0.587375 K\n0.762845 0.908977 0.087375 K\n0.262845 0.591023 0.912625 K\n0.237155 0.408977 0.412625 K\n0.223159 0.042082 0.857845 Tb\n0.723159 0.457918 0.142155 Tb\n0.276841 0.957918 0.357845 Tb\n0.776841 0.542082 0.642155 Tb\n0.732590 0.152956 0.337753 Cr\n0.267410 0.652956 0.162247 Cr\n0.271745 0.815707 0.617370 Cr\n0.728255 0.315707 0.882630 Cr\n0.232590 0.347044 0.662247 Cr\n0.767410 0.847044 0.837753 Cr\n0.228255 0.184293 0.117370 Cr\n0.771745 0.684293 0.382630 Cr\n0.484047 0.696904 0.603820 O\n0.980491 0.232087 0.892747 O\n0.015953 0.303096 0.103820 O\n0.254038 0.190806 0.720765 O\n0.792886 0.554999 0.466245 O\n0.984047 0.803096 0.396180 O\n0.172107 0.484734 0.733431 O\n0.292886 0.945001 0.533755 O\n0.794652 0.610418 0.273943 O\n0.327893 0.515266 0.233431 O\n0.754038 0.309194 0.279235 O\n0.672107 0.015266 0.266569 O\n0.207114 0.054999 0.033755 O\n0.495160 0.656720 0.087411 O\n0.028238 0.620316 0.098131 O\n0.705348 0.389582 0.773943 O\n0.019509 0.732087 0.607253 O\n0.519509 0.767913 0.392747 O\n0.504840 0.156720 0.412589 O\n0.205348 0.110418 0.226057 O\n0.004840 0.343280 0.587411 O\n0.515953 0.196904 0.896180 O\n0.707114 0.445001 0.966245 O\n0.745962 0.690806 0.779235 O\n0.971762 0.120316 0.401869 O\n0.995160 0.843280 0.912589 O\n0.294652 0.889582 0.726057 O\n0.471762 0.379684 0.598131 O\n0.245962 0.809194 0.220765 O\n0.827893 0.984734 0.766569 O\n0.480491 0.267913 0.107253 O\n0.528238 0.879684 0.901869 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Tb",
"Cr",
"O"
],
"chemical_system": "Cr-K-O-Tb",
"density": 3.834476567378497,
"density_atomic": 0.0644404583677232,
"volume": 744.8736588137327,
"volume_molar": 9.345279212067737,
"formula_full": "K4 Tb4 Cr8 O32",
"formula_reduced": "KTbCr2O8",
"formula_anonymous": "ABC2D8",
"energy": -370.82700212,
"energy_per_atom": -7.725562544166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.85100212,
"band_gap": 2.596,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.152000Z",
"spacegroup": 19
}
]
}