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{
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"updated_at": "2022-09-04T14:38:40.496996Z",
"structure_string": "K4 Se4 O14\n1.0\n7.449099 0.020215 0.400359\n3.631452 6.504001 0.400359\n0.039573 0.023301 7.505451\nK Se O\n4 4 14\ndirect\n0.791472 0.496461 0.632762 K\n0.503539 0.208527 0.867238 K\n0.208528 0.503538 0.367238 K\n0.496461 0.791472 0.132762 K\n0.285912 0.929200 0.625510 Se\n0.070799 0.714088 0.874491 Se\n0.714088 0.070799 0.374491 Se\n0.929201 0.285911 0.125510 Se\n0.166780 0.183525 0.045906 O\n0.816475 0.833219 0.454094 O\n0.833220 0.816474 0.954094 O\n0.183525 0.166780 0.545906 O\n0.866180 0.466437 0.270803 O\n0.533562 0.133820 0.229197 O\n0.639110 0.250360 0.523251 O\n0.466438 0.866179 0.770803 O\n0.749640 0.360889 0.976749 O\n0.060058 0.939942 0.750000 O\n0.250360 0.639110 0.023251 O\n0.360890 0.749639 0.476749 O\n0.133820 0.533562 0.729197 O\n0.939942 0.060057 0.250000 O\n",
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{
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"structure_string": "Li4 Mn4 O2 F12\n1.0\n6.492005 0.066858 -3.301989\n-1.449911 5.277531 1.044425\n0.027071 -0.049616 6.897887\nLi Mn O F\n4 4 2 12\ndirect\n0.792139 0.307459 0.394785 Li\n0.918164 0.791045 0.132255 Li\n0.081837 0.208954 0.867744 Li\n0.207862 0.692540 0.605215 Li\n0.594918 0.222177 0.863373 Mn\n0.281125 0.340668 0.416926 Mn\n0.718876 0.659331 0.583074 Mn\n0.405082 0.777823 0.136627 Mn\n0.499394 0.501208 0.317186 O\n0.500606 0.498791 0.682814 O\n0.905702 0.838549 0.830836 F\n0.187920 0.687924 0.285250 F\n0.665061 0.925709 0.026531 F\n0.919127 0.717255 0.461245 F\n0.080873 0.282744 0.538755 F\n0.393037 0.019336 0.622221 F\n0.812081 0.312075 0.714750 F\n0.094298 0.161451 0.169163 F\n0.759332 0.420637 0.103969 F\n0.240669 0.579363 0.896031 F\n0.334940 0.074290 0.973469 F\n0.606963 0.980663 0.377779 F\n",
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"structure_string": "Mg2 B18 N2\n1.0\n5.094292 -0.003314 5.353481\n2.137917 4.623974 5.353481\n-0.005188 -0.003314 7.389963\nMg B N\n2 18 2\ndirect\n0.304276 0.304277 0.304276 Mg\n0.695723 0.695724 0.695723 Mg\n0.823994 0.142205 0.142204 B\n0.142204 0.142205 0.823994 B\n0.675440 0.352157 0.675440 B\n0.352156 0.675441 0.675440 B\n0.675440 0.675441 0.352156 B\n0.324560 0.647844 0.324559 B\n0.647843 0.324560 0.324559 B\n0.857794 0.176007 0.857795 B\n0.130097 0.660808 0.660807 B\n0.660808 0.660808 0.130097 B\n0.339193 0.869903 0.339192 B\n0.869902 0.339193 0.339192 B\n0.339192 0.339193 0.869902 B\n0.142205 0.823994 0.142204 B\n0.857795 0.857796 0.176005 B\n0.176006 0.857796 0.857795 B\n0.660807 0.130098 0.660807 B\n0.324559 0.324560 0.647843 B\n0.800409 0.800410 0.800409 N\n0.199590 0.199591 0.199590 N\n",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.954188 -0.124089 0.537000\n2.929027 3.883846 0.446864\n-0.104097 0.063020 9.455831\nZn H C O\n1 10 7 4\ndirect\n0.693751 0.165909 0.820085 Zn\n0.406943 0.342275 0.447643 H\n0.047044 0.595578 0.224385 H\n0.396708 0.258802 0.132338 H\n0.351783 0.844214 0.298557 H\n0.019910 0.188682 0.393771 H\n0.733477 0.346539 0.167934 H\n0.075533 0.064761 0.057689 H\n0.593291 0.631056 0.533545 H\n0.804723 0.785157 0.597248 H\n0.732745 -0.016332 0.356888 H\n0.293201 0.049771 0.668790 C\n0.570703 0.860259 0.556742 C\n0.497645 0.085683 0.419505 C\n0.249771 0.102880 0.328926 C\n0.167770 0.333419 0.194824 C\n0.944021 0.315982 0.102396 C\n0.792413 0.578988 0.981607 C\n0.612722 0.570764 0.896592 O\n0.292595 0.247238 0.749238 O\n0.054731 0.019400 0.671455 O\n0.837392 0.811535 0.973570 O\n",
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"structure_string": "Pt2 N8 Cl8 O4\n1.0\n7.915230 -0.000000 0.000000\n0.000000 7.617795 0.013488\n-0.000000 -0.657092 7.833582\nPt N Cl O\n2 8 8 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.488175 0.183392 0.346476 N\n-0.011825 0.816608 0.153524 N\n0.511825 0.816608 0.653524 N\n0.011825 0.183392 0.846476 N\n0.483724 0.285880 0.253279 N\n0.983724 0.714120 0.246721 N\n0.516276 0.714120 0.746721 N\n0.016276 0.285880 0.753279 N\n0.710939 0.481031 0.009898 Cl\n0.210939 0.518968 0.490102 Cl\n0.289061 0.518968 -0.009898 Cl\n0.789061 0.481032 0.509898 Cl\n0.792146 0.022414 0.500048 Cl\n0.207855 -0.022414 0.499952 Cl\n0.292145 -0.022414 -0.000048 Cl\n0.707855 0.022414 0.000048 Cl\n0.677944 0.582598 0.382144 O\n0.322056 0.417401 0.617856 O\n0.822056 0.582598 0.882144 O\n0.177944 0.417401 0.117856 O\n",
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"structure_string": "Lu3 Bi1 Ru4 O14\n1.0\n6.208672 0.000000 3.589653\n-4.142047 5.854628 0.000000\n0.006040 0.004273 7.153647\nLu Bi Ru O\n3 1 4 14\ndirect\n0.250000 0.375000 0.375000 Lu\n0.249999 0.875000 0.375000 Lu\n0.749999 0.375000 0.375000 Lu\n0.749999 0.375000 0.875000 Bi\n0.749999 0.875000 0.375000 Ru\n0.249999 0.875000 0.875001 Ru\n0.249999 0.375000 0.875000 Ru\n0.749999 0.875000 0.875000 Ru\n0.423564 0.211782 0.781876 O\n-0.000554 0.788201 0.212352 O\n-0.000553 0.211245 0.212352 O\n0.576402 0.788201 0.212352 O\n0.493657 0.538217 0.968125 O\n0.493657 0.955440 0.968125 O\n0.923597 0.961799 0.537648 O\n0.500553 0.961799 0.537648 O\n0.500553 0.538754 0.537648 O\n0.006341 0.794559 0.781876 O\n0.013529 0.506764 0.479707 O\n0.486470 0.243235 0.270294 O\n0.076435 0.538217 0.968125 O\n0.006342 0.211782 0.781876 O\n",
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"structure_string": "Os2 C8 Cl4 O8\n1.0\n5.785968 -0.000000 0.000000\n-0.000000 5.785968 0.000000\n0.000000 0.000000 11.502260\nOs C Cl O\n2 8 4 8\ndirect\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n0.669263 0.669263 0.376986 C\n0.330738 0.330738 0.376986 C\n0.330738 0.330738 0.623014 C\n0.169262 0.830738 0.123014 C\n0.830738 0.169262 0.123014 C\n0.830738 0.169262 0.876986 C\n0.669263 0.669263 0.623014 C\n0.169262 0.830738 0.876986 C\n0.201445 0.798555 0.500000 Cl\n0.798555 0.201445 0.500000 Cl\n0.298555 0.298555 0.000000 Cl\n0.701445 0.701445 0.000000 Cl\n0.761777 0.761777 0.697757 O\n0.261777 0.738224 0.197757 O\n0.761777 0.761777 0.302243 O\n0.738224 0.261777 0.197757 O\n0.738224 0.261777 0.802243 O\n0.238223 0.238223 0.697757 O\n0.238223 0.238223 0.302243 O\n0.261777 0.738224 0.802243 O\n",
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"structure_string": "Tb2 Al14 Au6\n1.0\n7.110288 -0.011001 4.558613\n2.486840 6.661227 4.558613\n-0.015876 -0.011001 8.446117\nTb Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.647524 0.430669 0.831729 Al\n0.168270 0.352476 0.569332 Al\n0.331729 0.930669 0.147524 Al\n0.930668 0.147525 0.331729 Al\n0.750000 0.750001 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.147524 0.331730 0.930669 Al\n0.352475 0.569332 0.168270 Al\n0.852476 0.668271 0.069331 Al\n0.069331 0.852476 0.668270 Al\n0.668270 0.069332 0.852476 Al\n0.831729 0.647525 0.430668 Al\n0.430668 0.831730 0.647524 Al\n0.569332 0.168271 0.352475 Al\n0.249999 0.573538 0.926463 Au\n0.073537 0.750000 0.426463 Au\n0.750000 0.426463 0.073537 Au\n0.426462 0.073537 0.750000 Au\n0.926463 0.250000 0.573537 Au\n0.573537 0.926463 0.249999 Au\n",
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"updated_at": "2022-09-04T14:38:41.244923Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.243717 0.019892 0.000008\n-2.309402 4.707838 -0.000010\n-0.000024 0.000020 10.125854\nLi Mn Sn O\n4 4 2 12\ndirect\n0.102411 0.602410 0.750000 Li\n0.397592 0.897590 0.250000 Li\n0.602410 0.102408 0.750000 Li\n0.897590 0.397590 0.250001 Li\n0.337506 0.662498 -0.000001 Mn\n0.837503 0.162494 0.500000 Mn\n0.162497 0.837505 0.499999 Mn\n0.662495 0.337504 0.000002 Mn\n-0.000002 -0.000002 0.000001 Sn\n0.500003 0.500000 0.500000 Sn\n0.560050 0.196015 0.386328 O\n0.303986 0.939950 0.886328 O\n0.439952 0.803984 0.613672 O\n0.196016 0.560049 0.386327 O\n0.939953 0.303985 0.886327 O\n0.158834 0.158833 0.592397 O\n0.841167 0.841166 0.407603 O\n0.658835 0.658835 0.907603 O\n0.341168 0.341167 0.092398 O\n0.803985 0.439949 0.613673 O\n0.060050 0.696016 0.113673 O\n0.696017 0.060051 0.113672 O\n",
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"created_at": "2022-09-04T14:38:40.311682Z",
"updated_at": "2022-09-04T14:38:40.311721Z",
"structure_string": "In2 Ni2 Ag4 F14\n1.0\n6.716110 -0.043314 -3.627355\n-2.235865 6.147241 -3.934214\n0.044358 0.043314 7.632946\nIn Ni Ag F\n2 2 4 14\ndirect\n-0.000000 0.500000 0.500000 In\n0.500000 -0.000000 0.500001 In\n0.500000 0.500000 0.500001 Ni\n0.500000 0.000000 0.000001 Ni\n0.500000 0.500000 0.000001 Ag\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n-0.000000 -0.000000 0.500000 Ag\n0.131882 0.399206 0.732675 F\n0.420691 0.250000 0.170692 F\n0.811602 0.172031 0.222824 F\n0.550792 0.327969 0.639571 F\n0.550792 0.911221 0.222824 F\n0.811601 0.588779 0.639571 F\n0.188398 0.827969 0.777177 F\n0.449208 0.088778 0.777177 F\n0.449207 0.672031 0.360431 F\n0.833468 0.100793 0.732676 F\n0.166532 0.899207 0.267326 F\n0.868117 0.600793 0.267326 F\n0.188398 0.411221 0.360430 F\n0.579308 0.750000 0.829310 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"In",
"Ni",
"Ag",
"F"
],
"chemical_system": "Ag-F-In-Ni",
"density": 5.473267877451159,
"density_atomic": 0.06942613173818396,
"volume": 316.88356313679117,
"volume_molar": 8.674170098818653,
"formula_full": "In2 Ni2 Ag4 F14",
"formula_reduced": "InNiAg2F7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 0.0,
"spacegroup": 74
}
]
}