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{
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"structure_string": "Sr4 Ca1 Fe2 S2 O6\n1.0\n3.891311 0.000000 0.000000\n0.000000 3.891473 0.000000\n0.000000 0.000000 16.772020\nSr Ca Fe S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.203784 Sr\n0.500000 0.000000 0.796216 Sr\n0.000000 0.500000 0.417390 Sr\n0.500000 0.000000 0.582609 Sr\n0.500000 0.500000 0.000002 Ca\n0.500000 0.000000 0.319519 Fe\n0.000000 0.500000 0.680480 Fe\n0.500000 0.000000 0.111936 S\n0.000000 0.500000 0.888067 S\n0.000000 0.000000 0.302370 O\n0.500000 0.500000 0.302065 O\n0.500000 0.500000 0.697936 O\n0.000000 0.000000 0.697628 O\n0.500000 0.000000 0.435113 O\n0.000000 0.500000 0.564886 O\n",
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"structure_string": "Li4 Cr3 Co3 Sn2 O16\n1.0\n5.778047 -0.029376 0.015144\n-2.890226 5.034179 0.004075\n-0.099460 -0.065086 9.589062\nLi Cr Co Sn O\n4 3 3 2 16\ndirect\n0.664067 0.332025 0.892078 Li\n0.007946 0.003911 0.993932 Li\n0.005118 0.002610 0.495394 Li\n0.331558 0.665776 0.398044 Li\n0.830148 0.172122 0.215395 Cr\n0.830150 0.657963 0.215398 Cr\n0.657406 0.828718 0.715142 Cr\n0.171339 0.339708 0.714595 Co\n0.171341 0.831645 0.714597 Co\n0.341793 0.170864 0.214720 Co\n0.664110 0.332069 0.495730 Sn\n0.330332 0.665125 0.990886 Sn\n0.684453 0.842187 0.102284 O\n0.158205 0.315875 0.103339 O\n0.327592 0.663794 0.608883 O\n0.483491 0.969685 0.834231 O\n0.483513 0.513805 0.834212 O\n0.312790 0.156399 0.605407 O\n0.512755 0.481889 0.334634 O\n0.969943 0.484943 0.336854 O\n0.842616 0.686996 0.603114 O\n0.004809 0.002417 0.806893 O\n0.003996 0.001970 0.307471 O\n0.665324 0.332630 0.105342 O\n0.031614 0.515816 0.828132 O\n0.842597 0.155654 0.603133 O\n0.512773 0.030844 0.334643 O\n0.158213 0.842244 0.103354 O\n",
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{
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"structure_string": "Ba1 Mn1 Al1 Cu1 O5\n1.0\n3.732152 0.000000 0.000000\n0.000000 3.732152 0.000000\n0.000000 0.000000 7.757984\nBa Mn Al Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.002751 Ba\n0.500000 0.500000 0.316852 Mn\n0.000000 0.000000 0.544946 Al\n0.500000 0.500000 0.732067 Cu\n0.500000 0.000000 0.378586 O\n0.000000 0.500000 0.378586 O\n0.500000 0.000000 0.694834 O\n0.000000 0.500000 0.694834 O\n0.500000 0.500000 0.068647 O\n",
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{
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"structure_string": "Na8 Dy4 Mo4 P4 O32\n1.0\n6.575846 0.000000 2.082795\n2.064097 10.071400 4.905283\n0.009843 0.000936 11.391018\nNa Dy Mo P O\n8 4 4 4 32\ndirect\n0.836033 0.205772 0.602326 Na\n0.336032 0.102326 0.705772 Na\n0.355870 0.705772 0.102326 Na\n0.855870 0.602326 0.205772 Na\n0.144130 0.397674 0.794228 Na\n0.644130 0.294228 0.897674 Na\n0.163968 0.794228 0.397674 Na\n0.663968 0.897674 0.294228 Na\n0.750000 0.320430 0.179570 Dy\n0.250000 0.679570 0.820430 Dy\n0.250000 0.179570 0.320430 Dy\n0.750000 0.820430 0.679570 Dy\n0.821193 0.928808 0.928808 Mo\n0.678808 0.571193 0.571193 Mo\n0.178808 0.071192 0.071193 Mo\n0.321193 0.428808 0.428808 Mo\n0.750000 0.567761 0.932239 P\n0.250000 0.432239 0.067761 P\n0.250000 0.932239 0.567761 P\n0.750000 0.067761 0.432239 P\n0.418305 0.860052 0.654406 O\n0.667390 0.893137 0.850847 O\n0.807987 0.423142 0.939300 O\n0.231463 0.602493 0.361789 O\n0.332610 0.106863 0.149153 O\n0.268537 0.138211 0.897507 O\n0.195744 0.897507 0.138210 O\n0.192013 0.576859 0.060700 O\n0.768537 0.397508 0.638211 O\n0.067237 0.360052 0.154406 O\n0.411375 0.606863 0.649153 O\n0.081696 0.845594 0.639948 O\n0.170427 0.076859 0.560701 O\n0.695744 0.638211 0.397507 O\n0.088625 0.850847 0.893137 O\n0.918305 0.154406 0.360052 O\n0.731464 0.861789 0.102493 O\n0.829574 0.923141 0.439299 O\n0.588626 0.393137 0.350847 O\n0.911375 0.149153 0.106863 O\n0.567237 0.654406 0.860052 O\n0.692013 0.560701 0.076859 O\n0.932764 0.639949 0.845594 O\n0.304256 0.361790 0.602493 O\n0.804256 0.102493 0.861790 O\n0.307987 0.439300 0.923141 O\n0.167390 0.350847 0.393137 O\n0.670427 0.060701 0.576859 O\n0.329573 0.939300 0.423141 O\n0.581696 0.139948 0.345594 O\n0.432764 0.345594 0.139948 O\n0.832611 0.649154 0.606863 O\n",
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"created_at": "2022-09-04T14:37:08.124027Z",
"updated_at": "2022-09-04T14:37:08.124055Z",
"structure_string": "Al2 Zn2 H8 O4 F10\n1.0\n5.658254 -0.000000 2.998557\n1.772758 5.996645 3.492639\n-0.170962 0.005293 7.160425\nAl Zn H O F\n2 2 8 4 10\ndirect\n0.500000 0.500000 0.000001 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 -0.000000 0.000000 Zn\n0.000001 0.499999 0.500000 Zn\n0.285318 0.700923 0.482371 H\n0.031389 0.982370 0.200924 H\n0.968611 0.017628 0.799077 H\n0.968611 0.799076 0.017630 H\n0.714682 0.299076 0.517629 H\n0.285318 0.482370 0.700923 H\n0.031389 0.200923 0.982371 H\n0.714682 0.517628 0.299077 H\n0.862463 0.931072 0.931074 O\n0.775390 0.431073 0.431074 O\n0.224611 0.568926 0.568926 O\n0.137537 0.068926 0.068926 O\n0.819012 0.410667 0.845307 F\n0.180988 0.589331 0.154693 F\n0.180988 0.154692 0.589332 F\n0.574987 0.089331 0.654693 F\n0.574987 0.654692 0.089332 F\n0.425013 0.910667 0.345307 F\n0.557327 0.250000 0.250000 F\n0.442674 0.749999 0.750000 F\n0.425013 0.345306 0.910668 F\n0.819012 0.845306 0.410669 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Al",
"Zn",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-O-Zn",
"density": 3.0167030143012945,
"density_atomic": 0.10571050535084327,
"volume": 245.95474133538985,
"volume_molar": 5.696823357350416,
"formula_full": "Al2 Zn2 H8 O4 F10",
"formula_reduced": "AlZnH4O2F5",
"formula_anonymous": "ABC2D4E5",
"energy_above_hull": 1.1996601240384617,
"spacegroup": 74
}
]
}