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{
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"structure_string": "Sr6 In2 Ni2 O12\n1.0\n6.633726 0.036024 -0.292554\n-0.217892 6.851483 -0.210792\n-0.046105 0.036894 6.639999\nSr In Ni O\n6 2 2 12\ndirect\n0.620454 0.877982 0.252065 Sr\n0.879835 0.249997 0.620153 Sr\n0.247936 0.622016 0.879561 Sr\n0.120164 0.750002 0.379850 Sr\n0.752066 0.377982 0.120439 Sr\n0.379549 0.122015 0.747934 Sr\n0.254504 0.250006 0.245492 In\n0.745498 0.749993 0.754510 In\n0.500001 0.499999 0.500001 Ni\n1.000000 -0.000001 1.000000 Ni\n0.964532 0.085732 0.282230 O\n0.583449 0.454822 0.779251 O\n0.782228 0.585717 0.464540 O\n0.455598 0.796103 0.596755 O\n0.720746 0.045175 0.916550 O\n0.544404 0.203895 0.403247 O\n0.035471 0.914267 0.717773 O\n0.416554 0.545180 0.220749 O\n0.217771 0.414282 0.535461 O\n0.096746 0.296094 0.955582 O\n0.903253 0.703905 0.044420 O\n0.279256 0.954822 0.083450 O\n",
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{
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"created_at": "2022-09-04T14:38:50.138828Z",
"updated_at": "2022-09-04T14:38:50.138842Z",
"structure_string": "Fe4 S4 O16 F4\n1.0\n6.966962 -0.000005 -0.000006\n-0.000008 6.463328 -3.633736\n0.000003 -0.032742 7.367861\nFe S O F\n4 4 16 4\ndirect\n0.749999 0.750001 -0.000001 Fe\n0.250000 0.750001 0.500000 Fe\n0.250000 0.250000 -0.000000 Fe\n0.749999 0.250001 0.499999 Fe\n0.857285 0.500001 0.250000 S\n0.357286 0.000001 0.250000 S\n0.642714 0.000001 0.750000 S\n0.142713 0.500001 0.750000 S\n0.268619 0.397946 0.833769 O\n0.768619 0.897945 0.833769 O\n0.231379 0.102056 0.166231 O\n0.731380 0.602056 0.166231 O\n0.768620 0.102057 0.666231 O\n0.268619 0.602056 0.666231 O\n0.731380 0.397946 0.333768 O\n0.231379 0.897945 0.333769 O\n0.478662 0.157804 0.421376 O\n0.521337 0.842198 0.578623 O\n0.978662 0.657804 0.421375 O\n0.021337 0.657803 0.921375 O\n0.521337 0.157804 0.921376 O\n0.478662 0.842198 0.078623 O\n0.978662 0.342198 0.078624 O\n0.021337 0.342198 0.578624 O\n0.161585 0.000001 0.750000 F\n0.338415 0.500000 0.250000 F\n0.838414 0.000001 0.250000 F\n0.661584 0.500001 0.750000 F\n",
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{
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"structure_string": "Ta8 Ti8 Co8 C4\n1.0\n7.032884 -0.007983 -4.029031\n-2.366255 6.622867 -4.029031\n0.005632 0.007983 8.105216\nTa Ti Co C\n8 8 8 4\ndirect\n0.309385 0.309385 0.000000 Ta\n0.690616 0.690616 0.000001 Ta\n0.559990 0.059991 0.119980 Ta\n0.940009 0.440010 0.880021 Ta\n0.940009 0.059991 0.500000 Ta\n0.559990 0.440010 0.500000 Ta\n0.936104 0.436104 0.500000 Ta\n0.563896 0.063896 0.500000 Ta\n0.684760 0.315240 0.000000 Ti\n0.315240 0.684761 0.000001 Ti\n0.684760 0.684761 0.369521 Ti\n0.315240 0.315240 0.630480 Ti\n0.624502 0.877568 0.746935 Ti\n0.130633 0.877568 0.253066 Ti\n0.122433 0.375498 0.253066 Ti\n0.122433 0.869367 0.746935 Ti\n0.914125 0.749290 0.835165 Co\n0.921039 0.085875 0.835164 Co\n0.250710 0.085875 0.164836 Co\n0.914124 0.078961 0.164836 Co\n0.333601 0.002830 0.669227 Co\n0.335626 0.666399 0.669228 Co\n0.997170 0.666399 0.330773 Co\n0.333602 0.664374 0.330773 Co\n0.128366 0.376796 0.751569 C\n0.623204 0.871635 0.248432 C\n0.625227 0.376797 0.248432 C\n0.623204 0.374773 0.751569 C\n",
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{
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"structure_string": "K2 Mg1 Cu1 F6\n1.0\n5.697388 -0.000000 0.000000\n0.000000 5.697388 0.000000\n-0.000000 -0.000000 4.015025\nK Mg Cu F\n2 1 1 6\ndirect\n-0.000000 0.500000 0.500001 K\n0.500000 0.000000 0.500001 K\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.253003 0.253003 -0.000000 F\n0.746997 0.746997 -0.000000 F\n0.746997 0.253003 -0.000000 F\n0.253003 0.746997 -0.000000 F\n0.000000 0.000000 0.500001 F\n0.500000 0.500000 0.500001 F\n",
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{
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"structure_string": "Li8 V4 O8 F4\n1.0\n4.981573 0.019400 -1.118178\n-1.440149 5.461019 1.065578\n-0.014711 -0.003450 7.749259\nLi V O F\n8 4 8 4\ndirect\n0.500006 0.666669 0.833343 Li\n0.500003 0.166661 0.833344 Li\n0.000004 0.166665 0.333338 Li\n0.000004 0.666668 0.333339 Li\n0.479170 0.493240 0.506390 Li\n0.479166 0.993238 0.506390 Li\n0.520827 0.340080 0.160274 Li\n0.520827 0.840081 0.160272 Li\n0.014658 0.335538 0.672533 V\n0.985340 0.997795 -0.005868 V\n0.014656 0.835537 0.672531 V\n0.985338 0.497796 -0.005871 V\n0.761851 0.503070 0.749577 O\n0.761853 0.003069 0.749578 O\n0.238149 0.330266 0.917085 O\n0.238148 0.830268 0.917083 O\n0.226744 0.161540 0.580652 O\n0.226745 0.661539 0.580652 O\n0.773248 0.671794 0.086008 O\n0.773247 0.171793 0.086007 O\n0.254133 0.501910 0.246699 F\n0.745871 0.831434 0.419975 F\n0.745873 0.331435 0.419975 F\n0.254132 0.001907 0.246701 F\n",
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"structure_string": "Mg1 Fe4 Co1 O8\n1.0\n4.987490 0.082878 3.038089\n1.747132 4.672200 3.038089\n0.117380 0.082878 5.838773\nMg Fe Co O\n1 4 1 8\ndirect\n0.001380 0.001380 0.001380 Mg\n0.626836 0.626837 0.626836 Fe\n0.502920 -0.002217 -0.002218 Fe\n-0.002218 -0.002217 0.502920 Fe\n-0.002218 0.502920 -0.002217 Fe\n0.370644 0.370645 0.370645 Co\n0.230569 0.749906 0.749905 O\n0.749905 0.749906 0.230570 O\n0.749905 0.230570 0.749905 O\n0.752538 0.752539 0.752538 O\n0.774101 0.251399 0.251399 O\n0.251398 0.251399 0.774101 O\n0.251398 0.774102 0.251399 O\n0.242838 0.242838 0.242838 O\n",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.949621 0.000159 0.672496\n4.145593 2.704220 0.672496\n0.077156 0.022942 15.058077\nLi Mn Co O\n7 2 3 12\ndirect\n0.261700 0.261700 0.080899 Li\n0.745235 0.745235 0.256529 Li\n0.221366 0.221365 0.436856 Li\n0.747396 0.747395 0.579910 Li\n0.248134 0.248133 0.743903 Li\n0.757308 0.757307 0.908774 Li\n0.488831 0.488830 0.509618 Li\n0.009187 0.009185 0.995869 Mn\n0.513324 0.513325 0.164157 Mn\n-0.003089 -0.003091 0.666359 Co\n0.500962 0.500961 0.832381 Co\n0.982035 0.982035 0.351191 Co\n0.114603 0.114601 0.876212 O\n0.393367 0.393365 0.955059 O\n0.900672 0.900673 0.114325 O\n0.405620 0.405620 0.275076 O\n0.861350 0.861350 0.454444 O\n0.383353 0.383352 0.634505 O\n0.892259 0.892258 0.791825 O\n0.129599 0.129598 0.192952 O\n0.610322 0.610323 0.370286 O\n0.109421 0.109420 0.557767 O\n0.604327 0.604326 0.715502 O\n0.622728 0.622728 0.035608 O\n",
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"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.045424 0.254759 -0.565194\n-2.593958 5.943775 -2.142512\n0.121862 0.149052 7.060638\nLi Ni P O\n2 1 4 12\ndirect\n0.668284 0.727749 0.569452 Li\n0.331714 0.272250 0.430549 Li\n0.000000 0.000000 0.000000 Ni\n0.344903 0.797002 0.208220 P\n0.861640 0.420975 0.228583 P\n0.138358 0.579024 0.771418 P\n0.655094 0.202997 0.791781 P\n0.289947 0.997586 0.184782 O\n0.933180 0.336367 0.732462 O\n0.031844 0.267494 0.199250 O\n0.695845 0.438112 0.390901 O\n0.304153 0.561888 0.609099 O\n0.710051 0.002413 0.815218 O\n0.066818 0.663632 0.267538 O\n0.659666 0.362079 0.014796 O\n0.340332 0.637920 0.985205 O\n0.604657 0.836742 0.347970 O\n-0.031845 0.732505 0.800750 O\n0.395341 0.163257 0.652031 O\n",
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"created_at": "2022-09-04T14:38:54.919835Z",
"updated_at": "2022-09-04T14:38:54.919851Z",
"structure_string": "Rb4 Mo2 O4 F8\n1.0\n7.654376 0.019840 0.000000\n-5.340053 5.483950 0.000000\n-0.000000 -0.000000 7.070162\nRb Mo O F\n4 2 4 8\ndirect\n0.773750 0.226250 0.498033 Rb\n0.226251 0.773750 0.998033 Rb\n0.545926 0.454074 0.005738 Rb\n0.454075 0.545926 0.505738 Rb\n0.883638 0.116362 0.982921 Mo\n0.116363 0.883638 0.482922 Mo\n0.344927 0.105050 0.329041 O\n0.655074 0.894950 0.829040 O\n0.894951 0.655073 0.329041 O\n0.105050 0.344927 0.829040 O\n0.981691 0.018309 0.523740 F\n0.745870 0.254131 0.026989 F\n0.254131 0.745869 0.526989 F\n0.105876 0.344553 0.205249 F\n0.894125 0.655447 0.705249 F\n0.344553 0.105876 0.705249 F\n0.655448 0.894124 0.205249 F\n0.018309 0.981691 0.023740 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Rb",
"density": 4.184369897392364,
"density_atomic": 0.06049856828552694,
"volume": 297.52770206144095,
"volume_molar": 9.954187232296329,
"formula_full": "Rb4 Mo2 O4 F8",
"formula_reduced": "Rb2Mo(OF2)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": null,
"spacegroup": 36
}
]
}