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{
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{
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"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n-5.648288 -0.003003 0.001179\n2.821350 5.091525 0.094542\n-0.001772 -0.379694 -9.227918\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.661686 0.323339 0.101479 Li\n0.991856 0.983686 0.001883 Li\n0.008787 0.017566 0.512594 Li\n0.344864 0.689718 0.600046 Li\n0.825636 0.651250 0.785461 Mn\n0.663144 0.832006 0.286393 Mn\n0.168880 0.832003 0.286392 Mn\n0.667868 0.335718 0.516561 Fe\n0.323617 0.647206 0.010098 Fe\n0.170992 0.341958 0.288379 Cu\n0.833007 0.171076 0.791366 Cu\n0.338093 0.171077 0.791365 Cu\n0.159713 0.319389 0.923638 O\n0.638285 0.784538 0.909080 O\n0.346576 0.693126 0.393000 O\n0.039903 0.530731 0.156809 O\n0.490865 0.530739 0.156808 O\n0.840364 0.680701 0.395263 O\n0.542900 0.511208 0.641799 O\n0.532549 0.065085 0.642509 O\n0.337558 0.161299 0.404057 O\n0.992882 0.985749 0.190962 O\n0.992800 0.985580 0.703949 O\n0.673053 0.346082 0.888299 O\n0.476074 0.952135 0.159033 O\n0.823745 0.161300 0.404054 O\n0.968326 0.511200 0.641805 O\n0.146273 0.784535 0.909082 O\n",
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"structure_string": "Na6 Sr2 P2 C2 O14\n1.0\n0.000000 5.181298 -0.034879\n7.187751 0.000000 0.000000\n0.000000 -0.010732 -9.416352\nNa Sr P C O\n6 2 2 2 14\ndirect\n0.236735 0.750000 0.080319 Na\n0.760153 -0.001053 0.239969 Na\n0.760153 0.501053 0.239969 Na\n0.239848 0.498947 0.760031 Na\n0.239848 0.001053 0.760031 Na\n0.763265 0.250000 0.919681 Na\n0.238056 0.250000 0.383882 Sr\n0.761945 0.750000 0.616118 Sr\n0.701116 0.250000 0.607464 P\n0.298885 0.750000 0.392536 P\n0.261864 0.250000 0.064538 C\n0.738137 0.750000 0.935462 C\n0.528347 0.750000 0.859506 O\n0.815565 0.076639 0.681962 O\n0.815565 0.423361 0.681962 O\n0.403183 0.250000 0.625724 O\n0.243003 0.750000 0.556731 O\n0.756998 0.250000 0.443269 O\n0.721075 0.750000 0.072887 O\n0.184436 0.576639 0.318038 O\n0.184436 0.923361 0.318038 O\n0.471654 0.250000 0.140494 O\n0.035792 0.250000 0.125685 O\n0.964209 0.750000 0.874315 O\n0.596818 0.750000 0.374276 O\n0.278926 0.250000 0.927112 O\n",
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.312071 -0.000000 0.000000\n-1.656034 2.868301 -0.000026\n0.000000 -0.000349 34.660863\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333358 0.666716 0.717829 Te\n0.333336 0.666673 0.607446 Te\n0.333322 0.666642 0.099005 Mo\n0.666676 0.333352 0.662676 Mo\n0.333340 0.666679 0.461539 W\n0.666682 0.333363 0.279718 W\n0.666668 0.333334 0.412912 Se\n0.666638 0.333275 0.510178 Se\n0.333353 0.666707 0.324002 S\n0.666616 0.333229 0.054989 S\n0.666662 0.333322 0.143070 S\n0.333353 0.666706 0.235385 S\n",
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"structure_string": "Na2 Li4 B2 P4 O16\n1.0\n-5.444135 0.013539 0.028289\n-0.328032 -7.405406 0.007027\n2.631465 1.724889 7.347138\nNa Li B P O\n2 4 2 4 16\ndirect\n0.252690 0.882969 0.743590 Na\n0.747309 0.117031 0.256411 Na\n0.309057 0.503607 0.857898 Li\n0.690941 0.496394 0.142103 Li\n0.858307 0.467186 0.596227 Li\n0.141691 0.532815 0.403774 Li\n0.748533 0.047579 0.766593 B\n0.251466 0.952421 0.233408 B\n0.146513 0.250587 0.054041 P\n0.853486 0.749413 0.945959 P\n0.378234 0.227797 0.547399 P\n0.621764 0.772203 0.452602 P\n0.197936 0.067802 0.393992 O\n0.802063 0.932199 0.606009 O\n0.356996 0.376984 0.054406 O\n0.643003 0.623016 0.945595 O\n0.275841 0.065118 0.106291 O\n0.724157 0.934882 0.893710 O\n0.200340 0.379561 0.597122 O\n0.032915 0.816720 0.149295 O\n0.987622 0.335137 0.176728 O\n0.012376 0.664864 0.823273 O\n0.496581 0.138312 0.717559 O\n0.503417 0.861688 0.282442 O\n0.411305 0.712943 0.515572 O\n0.967084 0.183280 0.850706 O\n0.799658 0.620439 0.402879 O\n0.588693 0.287057 0.484429 O\n",
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"created_at": "2022-09-04T14:38:16.942440Z",
"updated_at": "2022-09-04T14:38:16.942457Z",
"structure_string": "Na8 Al6 Ge6 Cl2 O24\n1.0\n9.097475 -0.000000 0.000000\n0.000000 9.097475 0.000000\n0.000000 -0.000000 9.097475\nNa Al Ge Cl O\n8 6 6 2 24\ndirect\n0.171253 0.828746 0.828746 Na\n0.328747 0.671253 0.328747 Na\n0.671253 0.328747 0.328747 Na\n0.828746 0.171253 0.828746 Na\n0.328747 0.328747 0.671253 Na\n0.671253 0.671253 0.671253 Na\n0.171253 0.171253 0.171253 Na\n0.828746 0.828746 0.171253 Na\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.750000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.857354 0.422817 0.857275 O\n0.142724 0.142645 0.422817 O\n0.142645 0.577182 0.857275 O\n0.922817 0.642645 0.642724 O\n0.077183 0.357355 0.642724 O\n0.357276 0.077183 0.642645 O\n0.142645 0.422817 0.142724 O\n0.857275 0.142645 0.577182 O\n0.422817 0.142724 0.142645 O\n0.922817 0.357355 0.357276 O\n0.857354 0.577182 0.142724 O\n0.642724 0.922817 0.642645 O\n0.357276 0.922817 0.357355 O\n0.642645 0.642724 0.922817 O\n0.422817 0.857275 0.857354 O\n0.857275 0.857354 0.422817 O\n0.642724 0.077183 0.357355 O\n0.642645 0.357276 0.077183 O\n0.577182 0.857275 0.142645 O\n0.142724 0.857354 0.577182 O\n0.577182 0.142724 0.857354 O\n0.077183 0.642645 0.357276 O\n0.357355 0.642724 0.077183 O\n0.357355 0.357276 0.922817 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Al",
"Ge",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Ge-Na-O",
"density": 2.7270575208847525,
"density_atomic": 0.06109352996351931,
"volume": 752.9438882884639,
"volume_molar": 9.857247999249664,
"formula_full": "Na8 Al6 Ge6 Cl2 O24",
"formula_reduced": "Na4Al3Ge3ClO12",
"formula_anonymous": "AB3C3D4E12",
"energy_above_hull": 1.7604016659782609,
"spacegroup": 218
}
]
}