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{
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"structure_string": "Si2 H20 O8 F12\n1.0\n5.804642 0.000000 -1.557941\n0.000000 9.946337 0.000000\n0.058102 0.000000 6.447332\nSi H O F\n2 20 8 12\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.610313 0.356008 0.631815 H\n0.389686 0.643992 0.368185 H\n0.610313 0.143992 0.131815 H\n0.744874 0.224495 0.736173 H\n0.255125 0.724495 0.763827 H\n0.255125 0.775505 0.263827 H\n0.744874 0.275505 0.236173 H\n0.432658 0.191860 0.628377 H\n0.567341 0.691860 0.871622 H\n0.389686 0.856009 0.868185 H\n0.432658 0.308140 0.128377 H\n0.173724 0.114862 0.649750 H\n0.826275 0.614862 0.850250 H\n0.826276 0.885139 0.350250 H\n0.173724 0.385138 0.149750 H\n0.216291 0.122302 0.410481 H\n0.783709 0.622302 0.089519 H\n0.783708 0.877699 0.589518 H\n0.216291 0.377698 0.910481 H\n0.567342 0.808140 0.371623 H\n0.597824 0.273915 0.715705 O\n0.402175 0.773915 0.784295 O\n0.402176 0.726086 0.284295 O\n0.597824 0.226085 0.215705 O\n0.706420 0.612982 0.933156 O\n0.706420 0.887018 0.433156 O\n0.293580 0.387018 0.066844 O\n0.293579 0.112982 0.566844 O\n0.969179 0.394473 0.279528 F\n0.066040 0.363987 0.668493 F\n0.933959 0.863987 0.831507 F\n0.933959 0.636013 0.331507 F\n0.066040 0.136013 0.168493 F\n0.282679 0.519838 0.509479 F\n0.717320 0.019838 0.990520 F\n0.717320 0.480162 0.490520 F\n0.282680 0.980162 0.009480 F\n0.030820 0.605527 0.720472 F\n0.969179 0.105527 0.779528 F\n0.030820 0.894473 0.220472 F\n",
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{
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"structure_string": "Si2 H12 N4 F8\n1.0\n4.968381 0.000000 -0.533674\n0.000000 7.159268 0.000000\n-0.349797 0.000000 6.546509\nSi H N F\n2 12 4 8\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.229830 0.830011 0.310025 H\n0.770170 0.169990 0.689976 H\n0.229829 0.669990 0.810025 H\n0.208677 0.060415 0.357381 H\n0.791323 0.560415 0.142620 H\n0.770170 0.330011 0.189976 H\n0.208677 0.439585 0.857381 H\n0.443516 0.980690 0.223293 H\n0.556484 0.480690 0.276707 H\n0.556484 0.019310 0.776707 H\n0.443515 0.519311 0.723293 H\n0.791322 0.939585 0.642620 H\n0.246967 0.962117 0.250268 N\n0.753033 0.462117 0.249733 N\n0.246966 0.537884 0.750268 N\n0.753032 0.037884 0.749733 N\n0.243854 0.571122 0.358610 F\n0.113921 0.274797 0.497534 F\n0.886079 0.774798 0.002466 F\n0.886079 0.725203 0.502466 F\n0.113920 0.225203 0.997534 F\n0.756145 0.428878 0.641391 F\n0.243854 0.928878 0.858610 F\n0.756145 0.071122 0.141391 F\n",
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{
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"structure_string": "Si2 Ge2 N4 O2\n1.0\n0.000000 5.398395 -0.002625\n5.022557 0.000000 0.000000\n0.000000 -2.443965 -4.827215\nSi Ge N O\n2 2 4 2\ndirect\n0.165866 0.314915 0.519812 Si\n0.834136 0.814916 0.480188 Si\n0.522047 0.316445 0.176114 Ge\n0.477955 0.816445 0.823886 Ge\n0.589736 0.674667 0.172460 N\n0.151212 0.653861 0.576277 N\n0.848790 0.153861 0.423723 N\n0.410266 0.174667 0.827540 N\n0.255340 0.244111 0.274354 O\n0.744662 0.744111 0.725646 O\n",
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{
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"structure_string": "Si2 Ge2 N4 O2\n1.0\n-0.232261 0.000000 5.025449\n2.825295 4.578126 0.106201\n-2.825295 4.578126 -0.106201\nSi Ge N O\n2 2 4 2\ndirect\n0.408785 0.012969 0.332920 Si\n0.408785 0.667081 0.987032 Si\n0.913651 0.325654 0.029366 Ge\n0.913651 0.970635 0.674347 Ge\n0.748400 0.659520 0.942882 N\n0.748400 0.057119 0.340481 N\n0.268993 0.334813 0.114992 N\n0.268993 0.885009 0.665188 N\n0.857027 0.267946 0.732055 O\n0.331315 0.799960 0.200041 O\n",
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{
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"structure_string": "Si2 C2 Cl6 F6\n1.0\n6.082369 0.000704 0.225776\n0.210028 7.214111 1.662867\n-0.002320 0.090601 7.405702\nSi C Cl F\n2 2 6 6\ndirect\n0.677121 0.810614 0.810615 Si\n0.322880 0.189385 0.189386 Si\n0.249817 0.353217 0.353217 C\n0.750183 0.646782 0.646784 C\n0.344213 0.832378 0.832379 Cl\n0.191266 0.307303 0.940023 Cl\n0.808735 0.692696 0.059977 Cl\n0.808735 0.059976 0.692697 Cl\n0.655787 0.167621 0.167622 Cl\n0.191266 0.940023 0.307304 Cl\n0.669023 0.473622 0.713946 F\n0.669023 0.713945 0.473623 F\n0.026346 0.374774 0.374774 F\n0.330978 0.286054 0.526378 F\n0.973655 0.625226 0.625227 F\n0.330978 0.526377 0.286055 F\n",
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{
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"structure_string": "Si6 Ag6 Sn4 P12\n1.0\n8.553997 0.000000 -3.024295\n-4.276998 7.407978 -3.024295\n-0.000000 -0.000000 9.072883\nSi Ag Sn P\n6 6 4 12\ndirect\n0.250000 0.750000 0.500000 Si\n0.500000 0.750000 0.250001 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.500000 0.750000 Si\n0.750000 0.500000 0.250001 Si\n0.500000 0.250000 0.750000 Si\n0.803195 0.803195 0.000001 Ag\n-0.000000 0.803195 0.803195 Ag\n0.196805 0.196805 0.000000 Ag\n0.196805 0.000000 0.196805 Ag\n0.803195 0.000000 0.803195 Ag\n-0.000000 0.196805 0.196805 Ag\n0.408250 -0.000000 0.000000 Sn\n0.591750 0.591750 0.591750 Sn\n0.000000 0.000000 0.408250 Sn\n-0.000000 0.408250 0.000000 Sn\n0.497555 0.250990 0.497555 P\n0.497555 0.497555 0.250990 P\n0.502445 0.753435 0.000001 P\n-0.000000 0.502445 0.753435 P\n0.502445 0.000000 0.753435 P\n0.753435 0.000000 0.502445 P\n0.753435 0.502445 0.000001 P\n-0.000000 0.753435 0.502445 P\n0.749010 0.246565 0.246565 P\n0.246565 0.749010 0.246565 P\n0.246565 0.246565 0.749010 P\n0.250990 0.497555 0.497555 P\n",
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"structure_string": "Se2 S4 N4 O4\n1.0\n4.269067 0.000000 -1.178541\n-0.247433 6.930048 -0.896286\n0.012051 -0.101061 8.364910\nSe S N O\n2 4 4 4\ndirect\n0.871209 0.250000 0.000000 Se\n0.128793 0.750000 -0.000000 Se\n0.492369 0.375600 0.682259 S\n0.810110 0.124400 0.317742 S\n0.507632 0.624401 0.317741 S\n0.189891 0.875600 0.682258 S\n0.508267 0.303799 0.849556 N\n0.658710 0.196201 0.150444 N\n0.491735 0.696201 0.150443 N\n0.341291 0.803800 0.849556 N\n0.792531 0.406543 0.642339 O\n0.150192 0.093457 0.357662 O\n0.849809 0.906543 0.642338 O\n0.207470 0.593457 0.357661 O\n",
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{
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"structure_string": "Sc2 Zn2 Mo6 O16\n1.0\n2.912908 -5.045305 0.000000\n2.912908 5.045305 -0.000000\n0.000000 0.000000 10.124411\nSc Zn Mo O\n2 2 6 16\ndirect\n0.666667 0.333333 0.986169 Sc\n0.333333 0.666667 0.486169 Sc\n0.666667 0.333333 0.547208 Zn\n0.333333 0.666667 0.047208 Zn\n0.855665 0.711330 0.248972 Mo\n0.144336 0.855665 0.748972 Mo\n0.711330 0.855665 0.748972 Mo\n0.144336 0.288671 0.748972 Mo\n0.288671 0.144336 0.248972 Mo\n0.855665 0.144336 0.248972 Mo\n0.489453 0.510547 0.633788 O\n0.666667 0.333333 0.352452 O\n0.333333 0.666667 0.852452 O\n0.000000 0.000000 0.108492 O\n0.000000 0.000000 0.608492 O\n0.510547 0.489453 0.133788 O\n0.021093 0.510547 0.633788 O\n0.165015 0.834986 0.371399 O\n0.165015 0.330030 0.371399 O\n0.330030 0.165015 0.871399 O\n0.834986 0.165015 0.871399 O\n0.489454 0.978907 0.633788 O\n0.669971 0.834986 0.371399 O\n0.834986 0.669971 0.871399 O\n0.510547 0.021093 0.133788 O\n0.978907 0.489454 0.133788 O\n",
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"structure_string": "Sc2 Zn2 Mo6 O16\n1.0\n2.912861 -5.045224 -0.000000\n2.912861 5.045224 0.000000\n0.000000 0.000000 10.124470\nSc Zn Mo O\n2 2 6 16\ndirect\n0.666667 0.333333 0.013829 Sc\n0.333333 0.666667 0.513829 Sc\n0.666667 0.333333 0.452784 Zn\n0.333333 0.666667 0.952784 Zn\n0.855664 0.144336 0.751027 Mo\n0.144336 0.288672 0.251027 Mo\n0.711328 0.855664 0.251027 Mo\n0.144336 0.855664 0.251027 Mo\n0.288672 0.144336 0.751027 Mo\n0.855664 0.711328 0.751027 Mo\n0.489450 0.978900 0.366215 O\n0.666667 0.333333 0.647540 O\n0.333333 0.666667 0.147540 O\n0.000000 0.000000 0.891510 O\n0.000000 0.000000 0.391510 O\n0.510549 0.021099 0.866215 O\n0.021099 0.510549 0.366215 O\n0.165017 0.330034 0.628602 O\n0.165017 0.834983 0.628602 O\n0.330034 0.165017 0.128602 O\n0.834983 0.669966 0.128602 O\n0.489450 0.510549 0.366215 O\n0.669966 0.834983 0.628602 O\n0.834983 0.165017 0.128602 O\n0.510549 0.489450 0.866215 O\n0.978900 0.489450 0.866215 O\n",
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{
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"created_at": "2022-09-04T14:37:38.767663Z",
"updated_at": "2022-09-04T14:37:38.767688Z",
"structure_string": "Sc4 V2 B4 Ir10\n1.0\n9.296206 0.000000 0.000000\n0.000000 9.296206 -0.000000\n0.000000 0.000000 3.160453\nSc V B Ir\n4 2 4 10\ndirect\n0.176087 0.676088 0.000000 Sc\n0.823913 0.323913 0.000000 Sc\n0.323913 0.176087 0.000000 Sc\n0.676088 0.823913 0.000000 Sc\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.122268 0.377732 0.000000 B\n0.622269 0.122268 0.000000 B\n0.377732 0.877732 0.000000 B\n0.877732 0.622269 0.000000 B\n0.215045 0.928611 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.715045 0.571389 0.500000 Ir\n0.571389 0.284955 0.500000 Ir\n0.428611 0.715045 0.500000 Ir\n0.284955 0.428611 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.928611 0.784955 0.500000 Ir\n0.784955 0.071389 0.500000 Ir\n0.071389 0.215045 0.500000 Ir\n",
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{
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"structure_string": "Sc1 Ta1 Pb2 O6\n1.0\n5.008785 0.000073 2.891597\n1.669535 4.722259 2.891821\n-0.000146 0.000170 5.783449\nSc Ta Pb O\n1 1 2 6\ndirect\n0.500002 0.499998 0.500001 Sc\n0.000000 -0.000001 0.000000 Ta\n0.250012 0.249986 0.250015 Pb\n0.750014 0.749984 0.750014 Pb\n0.244174 0.755824 0.755818 O\n0.755821 0.244182 0.244175 O\n0.755808 0.244196 0.755802 O\n0.244191 0.755809 0.244193 O\n0.244174 0.244196 0.755807 O\n0.755809 0.755822 0.244175 O\n",
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{
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"created_at": "2022-09-04T14:37:37.173063Z",
"updated_at": "2022-09-04T14:37:37.173087Z",
"structure_string": "Sc4 Si2 B4 Ir10\n1.0\n9.247272 0.000000 -0.000000\n0.000000 9.247272 0.000000\n-0.000000 0.000000 3.139898\nSc Si B Ir\n4 2 4 10\ndirect\n0.175236 0.675236 0.000000 Sc\n0.675236 0.824763 0.000000 Sc\n0.324763 0.175236 0.000000 Sc\n0.824763 0.324763 0.000000 Sc\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.124020 0.375980 0.000000 B\n0.624020 0.124020 0.000000 B\n0.375980 0.875980 0.000000 B\n0.875980 0.624020 0.000000 B\n0.212266 0.929445 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.287733 0.429446 0.500000 Ir\n0.712267 0.570554 0.500000 Ir\n0.570554 0.287733 0.500000 Ir\n0.429446 0.712267 0.500000 Ir\n0.929445 0.787732 0.500000 Ir\n0.787732 0.070554 0.500000 Ir\n0.070554 0.212266 0.500000 Ir\n",
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"nelements": 4,
"elements": [
"Sc",
"Si",
"B",
"Ir"
],
"chemical_system": "B-Ir-Sc-Si",
"density": 13.61466504653186,
"density_atomic": 0.07448815049699087,
"volume": 268.49908161980676,
"volume_molar": 8.084696317226026,
"formula_full": "Sc4 Si2 B4 Ir10",
"formula_reduced": "Sc2SiB2Ir5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 4.758375976666668,
"spacegroup": 127
}
]
}