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{
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{
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"structure_string": "Na4 Li8 P4 O16\n1.0\n4.920396 0.000000 0.000000\n-0.000000 6.893028 0.000000\n0.000000 0.000000 9.985299\nNa Li P O\n4 8 4 16\ndirect\n0.239070 0.750000 0.112639 Na\n0.260930 0.750000 0.612639 Na\n0.760931 0.250000 0.887362 Na\n0.739071 0.250000 0.387361 Na\n0.790936 0.500357 0.655955 Li\n0.290936 0.000357 0.844045 Li\n0.709065 0.999643 0.155955 Li\n0.209065 0.499643 0.344045 Li\n0.709065 0.500357 0.155955 Li\n0.209065 0.000357 0.344045 Li\n0.790936 0.999643 0.655955 Li\n0.290936 0.499643 0.844045 Li\n0.702640 0.750000 0.402633 P\n0.797361 0.750000 0.902633 P\n0.297361 0.250000 0.597367 P\n0.202640 0.250000 0.097367 P\n0.242378 0.250000 0.443357 O\n0.257622 0.250000 0.943357 O\n0.111697 0.750000 0.880386 O\n0.888303 0.250000 0.119614 O\n0.674259 0.565388 0.837928 O\n0.825742 0.565388 0.337928 O\n0.174259 0.434612 0.662072 O\n0.742379 0.750000 0.056643 O\n0.611698 0.250000 0.619614 O\n0.325742 0.065388 0.162072 O\n0.674259 0.934613 0.837928 O\n0.325742 0.434612 0.162072 O\n0.757622 0.750000 0.556643 O\n0.174259 0.065388 0.662072 O\n0.388303 0.750000 0.380386 O\n0.825742 0.934613 0.337928 O\n",
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{
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"structure_string": "Na2 Fe2 Si4 O12\n1.0\n5.132271 -0.001120 1.179336\n1.329405 6.249838 0.652616\n0.002101 -0.005046 6.422911\nNa Fe Si O\n2 2 4 12\ndirect\n0.249998 0.701097 0.298902 Na\n0.749999 0.298901 0.701098 Na\n0.250000 0.086150 0.913850 Fe\n0.749999 0.913850 0.086151 Fe\n0.271419 0.198723 0.387211 Si\n0.728581 0.801276 0.612789 Si\n0.771418 0.387211 0.198725 Si\n0.228582 0.612790 0.801275 Si\n0.132351 0.809612 0.969198 O\n0.367648 0.030803 0.190389 O\n0.497780 0.343127 0.367217 O\n0.693556 0.626652 0.096009 O\n0.806441 0.903992 0.373349 O\n0.306444 0.373346 0.903992 O\n0.193557 0.096008 0.626651 O\n0.997778 0.367217 0.343126 O\n0.502220 0.656875 0.632783 O\n0.002222 0.632781 0.656874 O\n0.867647 0.190388 0.030804 O\n0.632351 0.969197 0.809612 O\n",
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{
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"structure_string": "Tb6 Se4 N2 O2\n1.0\n7.958267 0.002552 1.014951\n6.991031 3.802566 1.014951\n0.020107 0.005118 9.735504\nTb Se N O\n6 4 2 2\ndirect\n0.391966 0.391967 0.944939 Tb\n0.608034 0.608034 0.055060 Tb\n0.045930 0.045930 0.739741 Tb\n0.954070 0.954071 0.260258 Tb\n0.196185 0.196186 0.325488 Tb\n0.803814 0.803815 0.674511 Tb\n0.212960 0.212961 0.850523 Se\n0.787039 0.787040 0.149476 Se\n0.371721 0.371721 0.472754 Se\n0.628279 0.628280 0.527245 Se\n0.096563 0.096563 0.188453 N\n0.903437 0.903438 0.811546 N\n0.536737 0.536738 0.861147 O\n0.463263 0.463263 0.138852 O\n",
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{
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"created_at": "2022-09-04T14:38:31.116857Z",
"updated_at": "2022-09-04T14:38:31.116886Z",
"structure_string": "Ag2 P2 Xe4 F20\n1.0\n7.408252 -0.000000 -4.099410\n-2.268438 7.052403 -4.099410\n-0.042470 -0.058274 8.666870\nAg P Xe F\n2 2 4 20\ndirect\n0.250000 0.250000 0.500000 Ag\n0.750000 0.750000 0.500000 Ag\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.750035 0.749964 -0.000000 Xe\n0.749964 0.249964 -0.000000 Xe\n0.250035 0.750035 -0.000000 Xe\n0.249964 0.250035 -0.000000 Xe\n0.423950 0.664523 0.499999 F\n0.619159 0.119159 0.238319 F\n0.119159 0.619159 0.238319 F\n0.380841 0.880841 0.761681 F\n0.923950 0.335475 0.499999 F\n0.076048 0.835475 0.499999 F\n0.576048 0.164524 0.499999 F\n0.880841 0.380841 0.761681 F\n0.776886 0.003168 0.780086 F\n0.723082 0.496800 0.219914 F\n0.664524 0.423952 0.500001 F\n0.276886 0.276918 0.780086 F\n0.003200 0.776918 0.780085 F\n0.223082 0.223114 0.219915 F\n0.503200 0.503168 0.780085 F\n0.496832 0.723114 0.219914 F\n0.835476 0.076050 0.500001 F\n0.335476 0.923951 0.500001 F\n-0.003168 0.996800 0.219914 F\n0.164524 0.576050 0.500001 F\n",
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"structure_string": "Mn1 Fe3 P4 O16\n1.0\n5.823973 -0.000000 0.000000\n0.000000 4.795961 0.033863\n-0.000000 -0.004254 9.802235\nMn Fe P O\n1 3 4 16\ndirect\n-0.000000 0.073285 0.278631 Mn\n-0.000000 0.439412 0.773857 Fe\n0.500000 0.563422 0.224379 Fe\n0.500000 0.939750 0.724971 Fe\n0.500000 0.108464 0.409030 P\n0.500000 0.384716 0.909255 P\n-0.000000 0.613442 0.094922 P\n-0.000000 0.891569 0.588649 P\n0.793083 0.740555 0.660347 O\n0.500000 0.796075 0.383615 O\n0.500000 0.698232 0.880186 O\n0.207576 0.761668 0.166575 O\n0.792423 0.761668 0.166575 O\n-0.000000 0.657519 0.940623 O\n0.500000 0.330711 0.062796 O\n-0.000000 0.204302 0.615670 O\n0.292483 0.237441 0.836156 O\n-0.000000 0.295721 0.122576 O\n0.206916 0.740555 0.660347 O\n0.707877 0.258025 0.334830 O\n0.292123 0.258025 0.334830 O\n0.500000 0.169507 0.561499 O\n0.707517 0.237441 0.836156 O\n-0.000000 0.838504 0.433532 O\n",
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{
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"structure_string": "K2 Ba1 Sn1 Te4\n1.0\n6.883210 0.023392 -2.400955\n-3.465888 5.946995 -2.400955\n-0.013389 -0.023392 7.289924\nK Ba Sn Te\n2 1 1 4\ndirect\n0.500000 -0.000000 0.499999 K\n-0.000000 0.500000 0.499999 K\n0.500000 0.499999 -0.000001 Ba\n0.000000 0.000000 0.000000 Sn\n0.388505 0.388505 0.389859 Te\n-0.001354 -0.001354 0.610140 Te\n0.611494 0.001354 -0.000000 Te\n0.001354 0.611494 -0.000001 Te\n",
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{
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"structure_string": "Li8 Mn4 O4 F12\n1.0\n5.117299 -0.024434 -0.969565\n-2.341510 5.483746 -1.045428\n0.087955 0.004795 10.312150\nLi Mn O F\n8 4 4 12\ndirect\n0.250000 0.375001 0.250000 Li\n0.250002 0.875000 0.250000 Li\n0.750000 0.625003 0.750001 Li\n0.750000 0.125003 0.750000 Li\n0.311639 0.801001 0.862534 Li\n0.311638 0.301000 0.862534 Li\n0.188363 0.449002 0.637466 Li\n0.188362 0.949002 0.637466 Li\n0.856400 0.550809 0.377855 Mn\n0.643603 0.699193 0.122146 Mn\n0.856402 0.050811 0.377855 Mn\n0.643600 0.199190 0.122146 Mn\n0.574652 0.732222 0.299462 O\n0.574651 0.232219 0.299460 O\n0.925352 0.017783 0.200541 O\n0.925351 0.517781 0.200539 O\n0.443619 0.790130 0.699028 F\n0.443619 0.290129 0.699028 F\n0.056384 0.459873 0.800973 F\n0.056383 0.959873 0.800973 F\n0.849780 0.586379 0.560089 F\n0.849781 0.086379 0.560088 F\n0.650223 0.663624 0.939912 F\n0.650222 0.163623 0.939913 F\n0.338110 0.376883 0.068696 F\n0.338111 0.876884 0.068696 F\n0.161891 0.373118 0.431304 F\n0.161892 0.873119 0.431305 F\n",
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"id": "jvasp-25658",
"created_at": "2022-09-04T14:38:16.708267Z",
"updated_at": "2022-09-04T14:38:16.708287Z",
"structure_string": "Zn4 P6 N12 O1\n1.0\n6.595938 0.000000 -2.332016\n-3.297969 5.712251 -2.332016\n0.000000 -0.000000 6.996049\nZn P N O\n4 6 12 1\ndirect\n0.000000 0.000000 0.702838 Zn\n-0.000000 0.702838 -0.000000 Zn\n0.702838 -0.000000 -0.000000 Zn\n0.297162 0.297162 0.297162 Zn\n0.750000 0.500000 0.249999 P\n0.250000 0.500000 0.750000 P\n0.250000 0.750000 0.500000 P\n0.500000 0.250000 0.750000 P\n0.500000 0.750000 0.249999 P\n0.750000 0.250000 0.500000 P\n0.274713 0.539511 0.539510 N\n-0.000000 0.460489 0.735203 N\n0.725287 0.264797 0.264796 N\n0.460489 0.735203 -0.000001 N\n0.539511 0.539511 0.274713 N\n0.539511 0.274713 0.539510 N\n0.735203 0.460489 -0.000001 N\n0.264797 0.264797 0.725287 N\n-0.000000 0.735203 0.460489 N\n0.735204 -0.000000 0.460489 N\n0.460489 -0.000000 0.735203 N\n0.264797 0.725287 0.264796 N\n0.000000 0.000000 0.000000 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Zn",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-Zn",
"density": 3.9785599299445673,
"density_atomic": 0.08725516544265544,
"volume": 263.59470964633863,
"volume_molar": 6.901758456876439,
"formula_full": "Zn4 P6 N12 O1",
"formula_reduced": "Zn4P6N12O",
"formula_anonymous": "AB4C6D12",
"energy_above_hull": 4.170785960869566,
"spacegroup": 217
}
]
}