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{
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{
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{
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},
{
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{
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{
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{
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Cl\n0.078918 0.205137 0.183715 Cl\n0.895203 0.078918 0.373781 Cl\n0.396844 0.486051 0.627460 Cl\n0.578918 0.683715 0.705137 Cl\n0.230616 0.603156 0.589207 Cl\n0.021422 0.816285 0.395203 Cl\n0.553530 0.250000 0.946470 Cl\n0.816285 0.395203 0.021422 Cl\n0.358591 0.769384 0.872540 Cl\n0.921082 0.626219 0.104797 Cl\n0.604797 0.126219 0.421082 Cl\n0.103156 0.872540 0.013949 Cl\n0.486051 0.627460 0.396844 Cl\n0.603156 0.513949 0.372540 Cl\n0.803530 0.696470 0.250000 Cl\n0.294863 0.421082 0.316285 Cl\n0.603156 0.589207 0.230616 Cl\n0.373781 0.895203 0.078918 Cl\n0.358591 0.089207 0.486051 Cl\n0.705137 0.626219 0.021422 Cl\n0.521422 0.895203 0.316285 Cl\n0.021422 0.705137 0.626219 Cl\n0.294863 0.373781 0.978578 Cl\n0.373781 0.978578 0.294863 Cl\n0.858591 0.986051 0.589207 Cl\n0.013949 0.410793 0.141409 Cl\n0.589207 0.230616 0.603156 Cl\n0.816285 0.921082 0.794863 Cl\n0.205137 0.521422 0.126219 Cl\n0.104797 0.683715 0.478578 Cl\n0.303530 0.750000 0.196470 Cl\n0.589207 0.858591 0.986051 Cl\n0.769384 0.396844 0.410793 Cl\n0.089207 0.103156 0.730616 Cl\n0.910793 0.513949 0.641409 Cl\n0.627460 0.730616 0.141409 Cl\n0.921082 0.794863 0.816285 Cl\n0.696470 0.250000 0.803530 Cl\n0.183715 0.078918 0.205137 Cl\n0.978578 0.183715 0.604797 Cl\n0.250000 0.803530 0.696470 Cl\n0.127460 0.986051 0.896844 Cl\n0.873781 0.578918 0.395203 Cl\n0.183715 0.604797 0.978578 Cl\n0.089207 0.486051 0.358591 Cl\n0.803530 0.607061 0.553530 Cl\n0.978578 0.294863 0.373781 Cl\n0.986051 0.589207 0.858591 Cl\n0.521422 0.126219 0.205137 Cl\n0.127460 0.641409 0.230616 Cl\n0.578918 0.395203 0.873781 Cl\n0.553530 0.803530 0.607061 Cl\n0.104797 0.921082 0.626219 Cl\n0.895203 0.316285 0.521422 Cl\n0.446470 0.750000 0.053530 Cl\n0.205137 0.183715 0.078918 Cl\n0.626219 0.021422 0.705137 Cl\n0.269384 0.910793 0.896844 Cl\n0.141409 0.013949 0.410793 Cl\n0.872540 0.013949 0.103156 Cl\n0.395203 0.873781 0.578918 Cl\n0.421082 0.604797 0.126219 Cl\n0.053530 0.107061 0.303530 Cl\n0.486051 0.358591 0.089207 Cl\n0.769384 0.872540 0.358591 Cl\n0.103156 0.730616 0.089207 Cl\n0.730616 0.141409 0.627460 Cl\n0.395203 0.021422 0.816285 Cl\n0.372540 0.603156 0.513949 Cl\n0.683715 0.478578 0.104797 Cl\n0.607061 0.553530 0.803530 Cl\n0.410793 0.769384 0.396844 Cl\n0.946470 0.553530 0.250000 Cl\n0.303530 0.053530 0.107061 Cl\n0.250000 0.946470 0.553530 Cl\n0.396844 0.410793 0.769384 Cl\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Zr",
"Cl"
],
"chemical_system": "Cl-Zr",
"density": 2.77093160352719,
"density_atomic": 0.032472716056906284,
"volume": 5173.574015354648,
"volume_molar": 18.54523270996672,
"formula_full": "Zr48 Cl120",
"formula_reduced": "Zr2Cl5",
"formula_anonymous": "A2B5",
"energy": -981.52890859,
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"updated_at": "2021-11-28T01:36:07.828000Z",
"spacegroup": 230
},
{
"id": "mp-1076198",
"created_at": "2022-09-04T14:43:16.406619Z",
"structure_string": "Sr8 Ca24 Fe12 Co20 O80\n1.0\n-0.040781 0.007927 10.718755\n11.194135 0.012154 -0.041864\n-5.560044 15.331999 -5.327344\nSr Ca Fe Co O\n8 24 12 20 80\ndirect\n0.306980 0.562749 0.608888 Sr\n0.806569 0.063462 0.608633 Sr\n0.199649 0.438414 0.895654 Sr\n0.056291 0.292515 0.607902 Sr\n0.055469 0.795973 0.609478 Sr\n0.557598 0.297019 0.609271 Sr\n0.450385 0.205558 0.893768 Sr\n0.944546 0.201933 0.385297 Sr\n0.302300 0.067084 0.107190 Ca\n0.306969 0.066428 0.604940 Ca\n0.305883 0.567671 0.108911 Ca\n0.806614 0.069152 0.105797 Ca\n0.806332 0.564933 0.108029 Ca\n0.802910 0.566529 0.606902 Ca\n0.192321 0.431800 0.388571 Ca\n0.195827 0.930766 0.388540 Ca\n0.196633 0.932406 0.897861 Ca\n0.695234 0.433813 0.389079 Ca\n0.701228 0.434793 0.897920 Ca\n0.695399 0.930599 0.390371 Ca\n0.700035 0.935774 0.895986 Ca\n0.054089 0.293469 0.108275 Ca\n0.050999 0.791070 0.106746 Ca\n0.555635 0.294762 0.110702 Ca\n0.554142 0.788015 0.106775 Ca\n0.556873 0.789979 0.606701 Ca\n0.447076 0.208867 0.390037 Ca\n0.447547 0.709472 0.388977 Ca\n0.449826 0.712322 0.897099 Ca\n0.950177 0.211193 0.897421 Ca\n0.942562 0.703309 0.387354 Ca\n0.948824 0.711861 0.897448 Ca\n0.107995 0.088706 0.754449 Fe\n0.104978 0.596239 0.752195 Fe\n0.603620 0.090223 0.250194 Fe\n0.606026 0.089072 0.749760 Fe\n0.611787 0.598268 0.754499 Fe\n0.354490 0.410377 0.249294 Fe\n0.361553 0.412190 0.753614 Fe\n0.352414 0.908466 0.248326 Fe\n0.360042 0.908031 0.751564 Fe\n0.854954 0.412424 0.752508 Fe\n0.855998 0.904412 0.247129 Fe\n0.854484 0.906026 0.753679 Fe\n0.006410 0.000356 0.001011 Co\n0.002256 0.996621 0.494746 Co\n0.006405 0.501223 0.002772 Co\n0.999543 0.497993 0.495727 Co\n0.509213 0.001437 0.004333 Co\n0.504257 0.999329 0.495118 Co\n0.508756 0.501350 0.002972 Co\n0.504949 0.494842 0.492683 Co\n0.257232 0.251853 0.004658 Co\n0.253239 0.246461 0.495152 Co\n0.257920 0.752708 0.004625 Co\n0.255259 0.748358 0.496497 Co\n0.757807 0.251731 0.002138 Co\n0.751960 0.249070 0.494757 Co\n0.757169 0.750813 0.001783 Co\n0.752024 0.746262 0.495656 Co\n0.108556 0.092726 0.246042 Co\n0.106262 0.594660 0.248950 Co\n0.608411 0.593774 0.248267 Co\n0.855761 0.408128 0.247735 Co\n0.124818 0.111012 0.489142 O\n0.124768 0.120287 0.989169 O\n0.115377 0.612307 0.483695 O\n0.123587 0.627908 0.992990 O\n0.618675 0.116993 0.482708 O\n0.629539 0.121907 0.992328 O\n0.617904 0.616705 0.486700 O\n0.624273 0.623499 0.988525 O\n0.136372 0.383272 0.019184 O\n0.135435 0.371117 0.503697 O\n0.138615 0.883861 0.016574 O\n0.141776 0.870571 0.505637 O\n0.640365 0.384503 0.017499 O\n0.640995 0.379618 0.510690 O\n0.633983 0.885825 0.013941 O\n0.635226 0.869621 0.506674 O\n0.366669 0.119164 0.482507 O\n0.378947 0.109120 0.993798 O\n0.367928 0.624653 0.484114 O\n0.379603 0.621766 0.993101 O\n0.864269 0.115107 0.482410 O\n0.874078 0.116549 0.987967 O\n0.864786 0.619268 0.484046 O\n0.873764 0.615791 0.987408 O\n0.389554 0.384248 0.019133 O\n0.383497 0.383268 0.502065 O\n0.388713 0.880864 0.016224 O\n0.390539 0.887779 0.509127 O\n0.886915 0.382119 0.014537 O\n0.881166 0.384893 0.506592 O\n0.887240 0.884190 0.015766 O\n0.885911 0.879202 0.502421 O\n0.088073 0.103571 0.140390 O\n0.084404 0.087742 0.639992 O\n0.085596 0.603377 0.142420 O\n0.078357 0.593673 0.638041 O\n0.591541 0.105690 0.143075 O\n0.583979 0.094832 0.638057 O\n0.588798 0.602063 0.141641 O\n0.585633 0.599893 0.640331 O\n0.449339 0.396902 0.358705 O\n0.450079 0.404918 0.863782 O\n0.446074 0.896718 0.357901 O\n0.455417 0.899725 0.861279 O\n0.941553 0.405322 0.356709 O\n0.944409 0.395289 0.859940 O\n0.950633 0.896527 0.358157 O\n0.949182 0.895653 0.862551 O\n0.337818 0.285475 0.142083 O\n0.334921 0.290516 0.642649 O\n0.340287 0.787000 0.141002 O\n0.336592 0.792337 0.639129 O\n0.839764 0.291011 0.142891 O\n0.827431 0.297144 0.637593 O\n0.835687 0.782462 0.139351 O\n0.831816 0.788763 0.642251 O\n0.191617 0.208683 0.352306 O\n0.194831 0.208532 0.863013 O\n0.196736 0.710149 0.355652 O\n0.198422 0.713617 0.862291 O\n0.689539 0.212779 0.362376 O\n0.693988 0.211615 0.859201 O\n0.694047 0.709475 0.354400 O\n0.702958 0.718983 0.862533 O\n0.421956 0.069278 0.248995 O\n0.422115 0.065712 0.744229 O\n0.425147 0.569626 0.249511 O\n0.433031 0.574342 0.758043 O\n0.924278 0.059026 0.240657 O\n0.927954 0.067509 0.757586 O\n0.924218 0.569725 0.248378 O\n0.923873 0.573044 0.752742 O\n0.173737 0.432266 0.249693 O\n0.181059 0.440007 0.751399 O\n0.172352 0.929499 0.248098 O\n0.182805 0.933023 0.759573 O\n0.673913 0.432297 0.249075 O\n0.678575 0.439061 0.758849 O\n0.675387 0.932129 0.250418 O\n0.672144 0.928213 0.751336 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.322325824779365,
"density_atomic": 0.07822605640275453,
"volume": 1840.8188603884348,
"volume_molar": 7.6983821464735716,
"formula_full": "Sr8 Ca24 Fe12 Co20 O80",
"formula_reduced": "Sr2Ca6Fe3(CoO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1022.44755528,
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"formation_energy": null,
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"energy_uncorrected": -907.65555528,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:10.499000Z",
"spacegroup": 1
}
]
}