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{
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{
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{
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{
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{
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"structure_string": "K4 Nd4 F16\n1.0\n3.777833 0.000000 0.000000\n0.000000 6.297157 0.000000\n0.000000 0.000000 15.768016\nK Nd F\n4 4 16\ndirect\n0.250000 0.723147 0.701736 K\n0.750000 0.276853 0.298264 K\n0.750000 0.776853 0.201736 K\n0.250000 0.223147 0.798264 K\n0.250000 0.250894 0.061467 Nd\n0.750000 0.749106 0.938533 Nd\n0.750000 0.249106 0.561467 Nd\n0.250000 0.750894 0.438533 Nd\n0.250000 0.605975 0.865009 F\n0.750000 0.394025 0.134991 F\n0.750000 0.894025 0.365009 F\n0.250000 0.105975 0.634991 F\n0.250000 0.634402 0.035169 F\n0.750000 0.365598 0.964831 F\n0.750000 0.865598 0.535169 F\n0.250000 0.134402 0.464831 F\n0.250000 0.504103 0.558093 F\n0.750000 0.495897 0.441907 F\n0.750000 0.995897 0.058093 F\n0.250000 0.004103 0.941907 F\n0.250000 0.587738 0.306302 F\n0.750000 0.412262 0.693698 F\n0.750000 0.912262 0.806302 F\n0.250000 0.087738 0.193698 F\n",
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{
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{
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"structure_string": "Na18 Sc2 Mo12 O48\n1.0\n7.845438 -7.637842 0.000000\n7.845438 7.637842 0.000000\n0.409699 0.000000 10.941649\nNa Sc Mo O\n18 2 12 48\ndirect\n0.971063 0.524121 0.740945 Na\n0.740945 0.971063 0.524121 Na\n0.524121 0.740945 0.971063 Na\n0.028937 0.475879 0.259055 Na\n0.259055 0.028937 0.475879 Na\n0.475879 0.259055 0.028937 Na\n0.178787 0.734353 0.937673 Na\n0.937673 0.178787 0.734353 Na\n0.734353 0.937673 0.178787 Na\n0.821213 0.265647 0.062327 Na\n0.062327 0.821213 0.265647 Na\n0.265647 0.062327 0.821213 Na\n0.793511 0.325722 0.532958 Na\n0.532958 0.793511 0.325722 Na\n0.325722 0.532958 0.793511 Na\n0.206489 0.674278 0.467042 Na\n0.467042 0.206489 0.674278 Na\n0.674278 0.467042 0.206489 Na\n0.744603 0.744603 0.744603 Sc\n0.255397 0.255397 0.255397 Sc\n0.831819 0.636878 0.446024 Mo\n0.446024 0.831819 0.636878 Mo\n0.636878 0.446024 0.831819 Mo\n0.168181 0.363122 0.553976 Mo\n0.553976 0.168181 0.363122 Mo\n0.363122 0.553976 0.168181 Mo\n0.123349 0.341974 0.960007 Mo\n0.960007 0.123349 0.341974 Mo\n0.341974 0.960007 0.123349 Mo\n0.876651 0.658026 0.039993 Mo\n0.039993 0.876651 0.658026 Mo\n0.658026 0.039993 0.876651 Mo\n0.743757 0.764473 0.390881 O\n0.390881 0.743757 0.764473 O\n0.764473 0.390881 0.743757 O\n0.256243 0.235527 0.609119 O\n0.609119 0.256243 0.235527 O\n0.235527 0.609119 0.256243 O\n0.777783 0.497672 0.388383 O\n0.388383 0.777783 0.497672 O\n0.497672 0.388383 0.777783 O\n0.222217 0.502328 0.611617 O\n0.611617 0.222217 0.502328 O\n0.502328 0.611617 0.222217 O\n0.989565 0.649696 0.397609 O\n0.397609 0.989565 0.649696 O\n0.649696 0.397609 0.989565 O\n0.010435 0.350304 0.602391 O\n0.602391 0.010435 0.350304 O\n0.350304 0.602391 0.010435 O\n0.819328 0.623600 0.613096 O\n0.613096 0.819328 0.623600 O\n0.623600 0.613096 0.819328 O\n0.180672 0.376400 0.386904 O\n0.386904 0.180672 0.376400 O\n0.376400 0.386904 0.180672 O\n0.254384 0.267716 0.893934 O\n0.893934 0.254384 0.267716 O\n0.267716 0.893934 0.254384 O\n0.745616 0.732284 0.106066 O\n0.106066 0.745616 0.732284 O\n0.732284 0.106066 0.745616 O\n0.989271 0.264897 0.919295 O\n0.919295 0.989271 0.264897 O\n0.264897 0.919295 0.989271 O\n0.010729 0.735103 0.080705 O\n0.080705 0.010729 0.735103 O\n0.735103 0.080705 0.010729 O\n0.117296 0.496280 0.900038 O\n0.900038 0.117296 0.496280 O\n0.496280 0.900038 0.117296 O\n0.882704 0.503720 0.099962 O\n0.099962 0.882704 0.503720 O\n0.503720 0.099962 0.882704 O\n0.135118 0.335821 0.127605 O\n0.127605 0.135118 0.335821 O\n0.335821 0.127605 0.135118 O\n0.864882 0.664179 0.872395 O\n0.872395 0.864882 0.664179 O\n0.664179 0.872395 0.864882 O\n",
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{
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{
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},
{
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"structure_string": "Na12 Sn4 O14\n1.0\n4.452729 4.414024 0.000000\n-4.452729 4.414024 0.000000\n0.000000 3.655285 11.775843\nNa Sn O\n12 4 14\ndirect\n0.794184 0.080389 0.588382 Na\n0.474156 0.014304 0.870911 Na\n0.500000 0.500000 0.500000 Na\n0.455080 0.544920 0.750000 Na\n0.080389 0.794184 0.088382 Na\n0.014304 0.474156 0.370911 Na\n0.985696 0.525844 0.629089 Na\n0.919611 0.205816 0.911618 Na\n0.544920 0.455080 0.250000 Na\n0.525844 0.985696 0.129089 Na\n0.205816 0.919611 0.411618 Na\n0.500000 0.500000 0.000000 Na\n0.940497 0.739097 0.867889 Sn\n0.260903 0.059503 0.632111 Sn\n0.739097 0.940497 0.367889 Sn\n0.059503 0.260903 0.132111 Sn\n0.234691 0.694327 0.899782 O\n0.694327 0.234691 0.399782 O\n0.482918 0.213114 0.684234 O\n0.737701 0.844043 0.989017 O\n0.973115 0.026885 0.750000 O\n0.155957 0.262299 0.510983 O\n0.213114 0.482918 0.184234 O\n0.786886 0.517082 0.815766 O\n0.844043 0.737701 0.489017 O\n0.026885 0.973115 0.250000 O\n0.262299 0.155957 0.010983 O\n0.517082 0.786886 0.315766 O\n0.305673 0.765309 0.600218 O\n0.765309 0.305673 0.100218 O\n",
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"elements": [
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],
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"density": 3.496560456199172,
"density_atomic": 0.06480944433727266,
"volume": 462.8954978209349,
"volume_molar": 9.292072816826478,
"formula_full": "Na12 Sn4 O14",
"formula_reduced": "Na6Sn2O7",
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"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:42:40.381790Z",
"structure_string": "Cs2 K1 Sb1 I6\n1.0\n0.000000 6.415757 6.415757\n6.415757 0.000000 6.415757\n6.415757 6.415757 0.000000\nCs K Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.763910 0.236090 0.236090 I\n0.236090 0.236090 0.763910 I\n0.236090 0.763910 0.763910 I\n0.236090 0.763910 0.236090 I\n0.763910 0.236090 0.763910 I\n0.763910 0.763910 0.236090 I\n",
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],
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"density": 3.735312359335545,
"density_atomic": 0.01893329862877031,
"volume": 528.1699822134736,
"volume_molar": 31.80713978096234,
"formula_full": "Cs2 K1 Sb1 I6",
"formula_reduced": "Cs2KSbI6",
"formula_anonymous": "ABC2D6",
"energy": -28.88305816,
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"energy_uncorrected": -26.60905816,
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"updated_at": "2021-11-28T01:35:51.209000Z",
"spacegroup": 225
}
]
}