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"structure_string": "Ca12 Si6 H4 O26\n1.0\n6.780864 -0.004918 -0.899958\n-1.015486 6.862227 -0.100765\n-0.001768 -0.034938 12.905118\nCa Si H O\n12 6 4 26\ndirect\n0.684833 0.811687 0.125261 Ca\n0.809163 0.796964 0.513137 Ca\n0.434222 0.965121 0.676932 Ca\n0.108996 0.526492 0.709273 Ca\n0.921500 0.803754 0.898667 Ca\n0.078498 0.196246 0.101332 Ca\n0.190835 0.203036 0.486862 Ca\n0.891002 0.473508 0.290727 Ca\n0.404096 0.521862 0.295811 Ca\n0.565777 0.034879 0.323067 Ca\n0.595902 0.478138 0.704188 Ca\n0.315165 0.188313 0.874739 Ca\n0.715425 0.301097 0.509186 Si\n0.810839 0.283165 0.884205 Si\n0.189160 0.716835 0.115795 Si\n0.612352 0.288939 0.097913 Si\n0.387646 0.711061 0.902086 Si\n0.284574 0.698903 0.490814 Si\n0.199838 0.026311 0.271058 H\n0.061275 0.110621 0.675991 H\n0.800161 0.973689 0.728941 H\n0.938724 0.889379 0.324008 H\n0.846381 0.128680 0.486002 O\n0.235055 0.160425 0.299497 O\n0.255251 0.845535 0.822337 O\n0.185467 0.202329 0.684541 O\n0.521444 0.217111 0.566802 O\n0.013185 0.853011 0.089955 O\n0.478555 0.782889 0.433197 O\n0.986813 0.146989 0.910045 O\n0.112708 0.511391 0.169494 O\n0.748769 0.337681 0.000499 O\n0.611041 0.811872 0.948011 O\n0.163870 0.512320 0.417057 O\n0.836128 0.487680 0.582942 O\n0.386018 0.508875 0.834908 O\n0.383454 0.818176 0.196106 O\n0.251230 0.662319 0.999500 O\n0.613981 0.491125 0.165092 O\n0.640294 0.371793 0.390876 O\n0.764943 0.839575 0.700503 O\n0.616545 0.181824 0.803894 O\n0.359705 0.628207 0.609123 O\n0.887290 0.488609 0.830506 O\n0.153617 0.871320 0.513998 O\n0.744747 0.154465 0.177663 O\n0.814531 0.797671 0.315459 O\n0.388958 0.188128 0.051989 O\n",
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{
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"created_at": "2022-09-04T14:36:31.658294Z",
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"structure_string": "Rb2 Tl1 Ga1 I6\n1.0\n7.383118 -0.000000 4.262645\n2.461040 6.960870 4.262645\n0.000000 0.000000 8.525290\nRb Tl Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.766953 0.233047 0.233047 I\n0.233047 0.233047 0.766953 I\n0.233047 0.766953 0.766954 I\n0.233047 0.766953 0.233047 I\n0.766953 0.233047 0.766954 I\n0.766954 0.766953 0.233047 I\n",
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{
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"updated_at": "2022-09-04T14:36:18.681734Z",
"structure_string": "K2 Cd1 Sn1 Se4\n1.0\n-4.032579 4.032579 -3.510433\n4.032579 -4.032579 -3.510433\n-4.032579 -4.032579 3.510433\nK Cd Sn Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Sn\n0.940146 0.940146 0.349378 Se\n0.590769 0.590769 0.650622 Se\n0.059853 0.409231 0.000000 Se\n0.409231 0.059853 0.000000 Se\n",
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{
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"created_at": "2022-09-04T14:36:37.296634Z",
"updated_at": "2022-09-04T14:36:37.296658Z",
"structure_string": "K2 Li1 As1 F6\n1.0\n5.028486 -0.000000 2.903198\n1.676162 4.740902 2.903198\n-0.000000 -0.000000 5.806396\nK Li As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 As\n0.748300 0.251700 0.251701 F\n0.251701 0.251700 0.748300 F\n0.251700 0.748299 0.748301 F\n0.251700 0.748299 0.251701 F\n0.748300 0.251700 0.748300 F\n0.748300 0.748299 0.251701 F\n",
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{
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"created_at": "2022-09-04T14:36:37.293443Z",
"updated_at": "2022-09-04T14:36:37.293455Z",
"structure_string": "Th2 P1 N1 O1\n1.0\n4.040206 0.000000 0.000000\n-2.020103 3.498922 0.000000\n0.000000 -0.000000 6.884751\nTh P N O\n2 1 1 1\ndirect\n0.333334 0.666666 0.276954 Th\n0.666667 0.333333 0.723846 Th\n0.000000 0.000000 0.008942 P\n0.333334 0.666666 0.621406 N\n0.666667 0.333333 0.368853 O\n",
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"structure_string": "Fe4 Ni8 B4 O20\n1.0\n3.012920 0.000000 0.000000\n0.000000 9.134004 -0.000000\n0.000000 -0.000000 12.366774\nFe Ni B O\n4 8 4 20\ndirect\n0.000000 0.238810 0.111145 Fe\n0.000000 0.761188 0.888853 Fe\n0.000000 0.738811 0.388853 Fe\n0.000000 0.261188 0.611146 Fe\n0.500001 -0.002101 0.280417 Ni\n0.500001 0.497900 0.219583 Ni\n0.500001 0.502100 0.780417 Ni\n0.500001 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500001 0.500000 0.500000 Ni\n0.500001 0.002101 0.719582 Ni\n0.000000 0.274098 0.359152 B\n0.000000 0.225903 0.859152 B\n0.000000 0.774097 0.140849 B\n0.000000 0.725902 0.640849 B\n0.000000 0.349184 0.261803 O\n0.000000 0.122621 0.359389 O\n0.500001 0.886828 0.422805 O\n0.500001 0.613172 0.922803 O\n0.500001 0.386828 0.077196 O\n0.000000 0.377379 0.859389 O\n0.000000 0.622621 0.140612 O\n0.000000 0.150815 0.761804 O\n0.000000 0.877379 0.640610 O\n0.500001 0.605034 0.354336 O\n0.500001 0.894967 0.854336 O\n0.500001 0.105034 0.145663 O\n0.000000 0.351078 0.456136 O\n0.500001 0.394966 0.645664 O\n0.500001 0.113172 0.577196 O\n0.000000 0.148921 0.956136 O\n0.000000 0.849184 0.238197 O\n0.000000 0.650814 0.738196 O\n0.000000 0.648921 0.543862 O\n0.000000 0.851079 0.043862 O\n",
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"structure_string": "La1 Ce1 Al2 O6\n1.0\n4.655561 -0.004836 2.669438\n1.544236 4.391994 2.669438\n-0.006834 -0.004836 5.366573\nLa Ce Al O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 La\n0.500001 0.499999 0.500000 Ce\n0.749897 0.749893 0.749895 Al\n0.250105 0.250104 0.250105 Al\n0.959233 0.040766 0.500000 O\n0.500001 0.959231 0.040768 O\n0.040769 0.499999 0.959232 O\n1.000001 0.536668 0.463331 O\n0.463331 -0.000001 0.536670 O\n0.536672 0.463328 1.000000 O\n",
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"structure_string": "Li1 Sb3 P2 O10\n1.0\n-5.316160 0.463483 -0.178509\n0.049107 -6.817914 -0.266280\n2.377901 2.541345 6.260107\nLi Sb P O\n1 3 2 10\ndirect\n0.920151 0.395621 0.892078 Li\n0.553950 0.470358 0.332097 Sb\n-0.076725 -0.001211 0.047798 Sb\n0.366378 0.133820 0.780958 Sb\n0.621613 0.988430 0.387947 P\n0.316716 0.577295 0.721206 P\n0.734765 0.062988 0.640269 O\n0.480220 0.825303 0.864170 O\n0.452065 0.747608 0.258667 O\n0.263439 0.518868 0.475228 O\n0.048590 0.534884 0.744078 O\n0.238146 0.294277 0.035067 O\n0.732358 0.240529 0.046155 O\n0.517829 0.446168 0.804709 O\n0.879347 0.020035 0.330564 O\n0.435455 0.134606 0.326911 O\n",
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"structure_string": "Ba4 Mg4 P8 O28\n1.0\n5.524589 0.000000 -0.134991\n0.000000 8.610378 0.000000\n-0.019593 0.000000 12.631414\nBa Mg P O\n4 4 8 28\ndirect\n0.739785 0.367786 0.793017 Ba\n0.239785 0.132214 0.293017 Ba\n0.760216 0.867786 0.706983 Ba\n0.260216 0.632214 0.206983 Ba\n0.208568 0.660250 0.876430 Mg\n0.791433 0.339750 0.123570 Mg\n0.708568 0.839750 0.376430 Mg\n0.291433 0.160250 0.623570 Mg\n0.714010 0.685384 0.015414 P\n0.265549 0.556962 0.664332 P\n0.285991 0.314616 0.984586 P\n0.765548 0.943039 0.164332 P\n0.734452 0.443039 0.335667 P\n0.234452 0.056961 0.835667 P\n0.214010 0.814616 0.515414 P\n0.785991 0.185384 0.484586 P\n0.556017 0.368375 0.253828 O\n0.705741 0.079965 0.392430 O\n0.794260 0.579965 0.107570 O\n0.294260 0.920035 0.607570 O\n0.205741 0.420035 0.892430 O\n0.943984 0.868376 0.246172 O\n0.509619 0.908969 0.201520 O\n0.800100 0.860184 0.050539 O\n0.990382 0.408969 0.298480 O\n0.490382 0.091031 0.798480 O\n0.009619 0.591031 0.701519 O\n0.061851 0.185256 0.498582 O\n0.438150 0.685256 0.001417 O\n0.938150 0.814744 0.501417 O\n0.561851 0.314744 0.998582 O\n0.828332 0.112413 0.149535 O\n0.443984 0.631625 0.746172 O\n0.671669 0.612413 0.350465 O\n0.328332 0.387587 0.649535 O\n0.654043 0.155730 0.587165 O\n0.845958 0.655731 0.912835 O\n0.345958 0.844270 0.412835 O\n0.154042 0.344270 0.087165 O\n0.300100 0.639817 0.550539 O\n0.199901 0.139817 0.949461 O\n0.699901 0.360184 0.449461 O\n0.171669 0.887587 0.850464 O\n0.056017 0.131625 0.753828 O\n",
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"structure_string": "K4 Li8 B4 O12\n1.0\n6.377296 -0.000000 0.000000\n-0.000000 6.474720 0.000000\n0.000000 0.000000 7.919134\nK Li B O\n4 8 4 12\ndirect\n0.750000 0.393553 0.997019 K\n0.750000 0.106447 0.497020 K\n0.250000 0.893553 0.502980 K\n0.250000 0.606447 0.002980 K\n0.540401 0.964938 0.859997 Li\n0.459599 0.035062 0.140003 Li\n0.040401 0.464938 0.640003 Li\n0.959600 0.964938 0.859997 Li\n0.959600 0.535062 0.359997 Li\n0.459599 0.464938 0.640003 Li\n0.040401 0.035062 0.140003 Li\n0.540401 0.535062 0.359997 Li\n0.750000 0.670077 0.656845 B\n0.250000 0.329923 0.343155 B\n0.750000 0.829923 0.156845 B\n0.250000 0.170077 0.843155 B\n0.441794 0.240575 0.785462 O\n0.441794 0.259425 0.285462 O\n0.941794 0.740575 0.714537 O\n0.750000 0.509092 0.537505 O\n0.250000 0.490908 0.462495 O\n0.058207 0.240575 0.785462 O\n0.941794 0.759425 0.214538 O\n0.558207 0.759425 0.214538 O\n0.750000 0.990908 0.037505 O\n0.058207 0.259425 0.285462 O\n0.250000 0.009092 0.962494 O\n0.558207 0.740575 0.714537 O\n",
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"nelements": 4,
"elements": [
"K",
"Li",
"B",
"O"
],
"chemical_system": "B-K-Li-O",
"density": 2.270778865958796,
"density_atomic": 0.08562937466626087,
"volume": 326.9905929960315,
"volume_molar": 7.032797779349899,
"formula_full": "K4 Li8 B4 O12",
"formula_reduced": "KLi2BO3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.6468872976190476,
"spacegroup": 62
}
]
}