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{
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{
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{
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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": "Sb2 N4 F10\n1.0\n7.549294 3.212500 0.000000\n-7.549294 3.212500 0.000000\n0.000000 0.087704 6.835508\nSb N F\n2 4 10\ndirect\n0.875263 0.124737 0.750000 Sb\n0.124737 0.875263 0.250000 Sb\n0.441723 0.558277 0.250000 N\n0.558277 0.441723 0.750000 N\n0.244128 0.755872 0.750000 N\n0.755872 0.244128 0.250000 N\n0.750626 0.249374 0.750000 F\n0.249374 0.750626 0.250000 F\n0.133784 0.332543 0.587764 F\n0.667457 0.866216 0.912236 F\n0.866216 0.667457 0.412236 F\n0.332543 0.133784 0.087764 F\n0.071297 0.262872 0.967396 F\n0.737128 0.928703 0.532604 F\n0.928703 0.737128 0.032604 F\n0.262872 0.071297 0.467396 F\n",
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{
"id": "mp-697367",
"created_at": "2022-09-04T14:42:19.294773Z",
"structure_string": "Na4 P4 H8 O16\n1.0\n6.389442 0.000000 0.000000\n-1.993407 6.440275 0.000000\n-2.203778 -1.315917 9.321068\nNa P H O\n4 4 8 16\ndirect\n0.577938 0.178085 0.873706 Na\n0.422062 0.821915 0.126294 Na\n0.759752 0.442916 0.595778 Na\n0.240248 0.557084 0.404222 Na\n0.754990 0.732578 0.909729 P\n0.245010 0.267422 0.090271 P\n0.013161 0.101373 0.787050 P\n0.986839 0.898627 0.212950 P\n0.285545 0.647561 0.730778 H\n0.714455 0.352439 0.269222 H\n0.160705 0.793008 0.659313 H\n0.839295 0.206992 0.340687 H\n0.301906 0.220152 0.577144 H\n0.698094 0.779848 0.422856 H\n0.670222 0.865400 0.568647 H\n0.329778 0.134600 0.431353 H\n0.957739 0.878969 0.849088 O\n0.042261 0.121031 0.150912 O\n0.582723 0.840297 0.920226 O\n0.417277 0.159703 0.079774 O\n0.681781 0.518319 0.828547 O\n0.318219 0.481681 0.171453 O\n0.208871 0.107096 0.723705 O\n0.791129 0.892904 0.276295 O\n0.800544 0.128928 0.698406 O\n0.199456 0.871072 0.301594 O\n0.095971 0.274749 0.929911 O\n0.904029 0.725251 0.070089 O\n0.175054 0.652875 0.643136 O\n0.824946 0.347125 0.356864 O\n0.641023 0.733564 0.506523 O\n0.358977 0.266436 0.493477 O\n",
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"density": 2.077658223429606,
"density_atomic": 0.08342898455963925,
"volume": 383.55974448094577,
"volume_molar": 7.218283659793402,
"formula_full": "Na4 P4 H8 O16",
"formula_reduced": "NaP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -201.01375921,
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"updated_at": "2021-11-28T01:35:44.633000Z",
"spacegroup": 2
},
{
"id": "mp-756536",
"created_at": "2022-09-04T14:44:25.949122Z",
"structure_string": "Li4 Ti6 Mn2 O16\n1.0\n-2.988194 1.725310 4.879865\n2.988273 -5.175971 0.000064\n9.323683 5.383163 0.146646\nLi Ti Mn O\n4 6 2 16\ndirect\n0.116609 0.058248 0.174852 Li\n0.116510 0.558283 0.674862 Li\n0.883467 0.441687 0.325173 Li\n0.883382 0.941722 0.825204 Li\n0.500145 0.000246 0.499872 Ti\n0.499880 0.499793 0.999837 Ti\n0.499993 0.500149 0.500107 Ti\n0.500409 0.000097 0.000134 Ti\n0.000159 0.999840 0.500068 Ti\n0.000287 0.500202 0.000063 Ti\n0.500197 0.750080 0.250067 Mn\n0.499919 0.249956 0.750012 Mn\n0.263115 0.131517 0.394708 O\n0.263080 0.631520 0.894690 O\n0.736764 0.368353 0.105274 O\n0.736792 0.868358 0.605282 O\n0.708717 0.354340 0.604265 O\n0.708782 0.854458 0.104235 O\n0.249788 0.895510 0.604272 O\n0.249796 0.395488 0.104248 O\n0.249787 0.354407 0.604238 O\n0.249835 0.854287 0.104270 O\n0.749956 0.145595 0.895664 O\n0.750173 0.645614 0.395759 O\n0.750047 0.604518 0.895708 O\n0.750014 0.104470 0.395706 O\n0.291145 0.145649 0.895722 O\n0.291250 0.645613 0.395707 O\n",
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],
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"density": 3.5832273269067247,
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"formula_full": "Li4 Ti6 Mn2 O16",
"formula_reduced": "Li2Ti3MnO8",
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"updated_at": "2021-11-28T01:36:27.271000Z",
"spacegroup": 166
},
{
"id": "mp-556777",
"created_at": "2022-09-04T14:46:13.598188Z",
"structure_string": "Li4 C2 O6\n1.0\n2.326723 -4.030003 0.000000\n2.326723 4.030003 0.000000\n0.000000 0.000000 5.382931\nLi C O\n4 2 6\ndirect\n0.333333 0.666667 0.000000 Li\n0.666667 0.333333 0.000000 Li\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.000000 0.000000 0.250000 C\n0.000000 0.000000 0.750000 C\n0.719909 0.000000 0.750000 O\n0.280091 0.000000 0.250000 O\n0.000000 0.719909 0.750000 O\n0.000000 0.280091 0.250000 O\n0.280091 0.280091 0.750000 O\n0.719909 0.719909 0.250000 O\n",
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"volume": 100.94826543034696,
"volume_molar": 5.066038865828261,
"formula_full": "Li4 C2 O6",
"formula_reduced": "Li2CO3",
"formula_anonymous": "AB2C3",
"energy": -81.95564721,
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"updated_at": "2021-11-28T01:37:27.003000Z",
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}
]
}