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{
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{
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"structure_string": "Zn1 H10 C7 O4\n1.0\n3.989143 0.216549 0.407129\n1.312282 4.259507 0.465220\n-0.531755 0.394245 11.192493\nZn H C O\n1 10 7 4\ndirect\n0.298496 0.631766 0.815942 Zn\n0.564194 0.475964 0.434829 H\n0.593660 0.549135 0.202253 H\n0.062823 0.413892 0.203693 H\n0.080455 0.893739 0.320150 H\n0.612781 0.020058 0.318085 H\n0.608072 0.104154 0.085387 H\n0.081928 0.943875 0.092338 H\n0.622506 0.923531 0.541749 H\n0.083076 0.831953 0.552157 H\n0.031701 0.362623 0.435144 H\n0.755514 0.179772 0.663744 C\n0.828316 0.032367 0.546429 C\n0.813071 0.267926 0.433919 C\n0.836513 0.108711 0.319124 C\n0.834101 0.331668 0.204165 C\n0.848153 0.165547 0.090828 C\n0.871851 0.381432 0.978557 C\n0.167182 0.305814 0.921689 O\n0.913794 0.030099 0.759820 O\n0.513213 0.458499 0.663569 O\n0.605051 0.635099 0.947893 O\n",
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{
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"structure_string": "Ce2 Mn1 Se2 O2\n1.0\n4.012329 -0.000000 0.000000\n0.000000 4.012329 0.000000\n-0.000000 -0.000000 7.811134\nCe Mn Se O\n2 1 2 2\ndirect\n0.500000 0.000000 0.343199 Ce\n-0.000000 0.500000 0.656801 Ce\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.854327 Se\n-0.000000 0.500000 0.145673 Se\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "K1 Rb2 La1 Cl6\n1.0\n6.941015 -0.000000 4.007397\n2.313672 6.544052 4.007397\n-0.000000 -0.000000 8.014794\nK Rb La Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 La\n0.757088 0.242911 0.242912 Cl\n0.242911 0.242911 0.757089 Cl\n0.242911 0.757089 0.757089 Cl\n0.242911 0.757089 0.242911 Cl\n0.757088 0.242911 0.757089 Cl\n0.757088 0.757089 0.242912 Cl\n",
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{
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"structure_string": "Sn1 H16 C9 O4\n1.0\n4.544526 -0.043054 -0.684890\n-1.669095 6.611836 -1.016979\n-0.122473 0.204683 8.622412\nSn H C O\n1 16 9 4\ndirect\n0.154599 0.358519 0.632703 Sn\n0.818172 0.748213 0.029185 H\n0.582789 0.689653 0.775402 H\n0.158887 0.984416 0.513957 H\n0.788166 0.025981 0.448680 H\n0.893342 0.969094 0.645792 H\n0.956276 0.907522 0.214557 H\n0.408633 0.733272 0.584496 H\n0.213291 0.744427 0.748821 H\n0.437576 0.774322 0.289195 H\n0.919756 0.632902 0.351656 H\n0.746175 0.438613 0.192372 H\n0.025335 0.236760 0.082148 H\n0.957936 0.049242 0.917301 H\n0.401218 0.930256 0.971922 H\n0.540888 0.086943 0.158184 H\n0.331174 0.600639 0.109496 H\n0.610121 -0.000890 0.061255 C\n0.840490 0.138545 0.988879 C\n0.696084 0.547569 0.281914 C\n0.528855 0.688292 0.200722 C\n0.720802 0.270292 0.878542 C\n0.527917 0.431460 0.391784 C\n0.367927 0.673179 0.692732 C\n0.973828 0.043304 0.550143 C\n0.745919 0.834760 0.125811 C\n0.674483 0.386207 0.517486 O\n0.917736 0.405489 0.833971 O\n0.435378 0.241589 0.832770 O\n0.238684 0.387794 0.366793 O\n",
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{
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"created_at": "2022-09-04T14:38:43.295719Z",
"updated_at": "2022-09-04T14:38:43.295744Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.186412 -0.190639 -0.182048\n-1.322724 4.234221 -0.273169\n0.182758 -0.174150 10.694502\nZn H C O\n1 10 7 4\ndirect\n0.126632 0.935526 0.182657 Zn\n0.596979 0.160430 0.526683 H\n0.403554 0.135173 0.769217 H\n0.835416 0.253222 0.819389 H\n0.958097 0.756385 0.710721 H\n0.532634 0.635566 0.654113 H\n0.341278 0.611479 0.887560 H\n0.785450 0.783318 0.920562 H\n0.760659 0.682320 0.430623 H\n0.163741 0.805907 0.505408 H\n0.011144 0.255753 0.593575 H\n0.084045 0.458221 0.349706 C\n0.956455 0.590625 0.465197 C\n0.820980 0.361945 0.565628 C\n0.734810 0.542108 0.680731 C\n0.632980 0.346501 0.793367 C\n0.573185 0.555127 0.906209 C\n0.538178 0.395411 0.026984 C\n0.745101 0.518445 0.120136 O\n0.288440 0.651366 0.282367 O\n0.982563 0.153770 0.325285 O\n0.291410 0.126185 0.028893 O\n",
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{
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"structure_string": "Sr1 Pr3 Fe4 O12\n1.0\n7.659663 -0.000000 0.000000\n0.000000 5.474863 0.004945\n-0.000000 -0.011676 5.412356\nSr Pr Fe O\n1 3 4 12\ndirect\n0.500000 0.496058 0.510387 Sr\n0.500000 0.004698 0.015033 Pr\n-0.000000 0.505266 0.485008 Pr\n-0.000000 0.000774 0.985904 Pr\n0.251888 0.498919 -0.000562 Fe\n0.747818 0.000727 0.500409 Fe\n0.748111 0.498919 -0.000562 Fe\n0.252181 0.000727 0.500409 Fe\n0.500000 0.954126 0.492626 O\n0.500000 0.559810 0.001894 O\n0.272163 0.257203 0.257744 O\n0.723176 0.229064 0.770352 O\n0.783937 0.737536 0.737132 O\n0.727837 0.257203 0.257744 O\n0.216063 0.737536 0.737132 O\n0.785208 0.763571 0.236057 O\n-0.000000 0.443922 -0.000697 O\n0.276824 0.229064 0.770352 O\n0.214791 0.763571 0.236057 O\n-0.000000 0.061292 0.507592 O\n",
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.655250 -0.008768 1.599535\n1.528385 4.702429 0.564065\n0.027954 -0.061514 7.495676\nLi Mn Co O\n6 2 2 10\ndirect\n-0.000001 0.500001 0.500001 Li\n0.596267 0.499977 0.307413 Li\n0.199885 0.499987 0.100218 Li\n0.800113 0.500014 0.899784 Li\n0.403731 0.500023 0.692590 Li\n0.500000 0.000000 0.500001 Li\n0.900299 0.000000 0.699418 Mn\n0.099700 0.000000 0.300584 Mn\n0.300483 -0.000001 0.899039 Co\n0.699516 0.000001 0.100962 Co\n0.140482 0.225365 0.712661 O\n0.646923 0.774610 0.712621 O\n0.221022 0.769048 0.499965 O\n0.859516 0.774636 0.287341 O\n0.443069 0.779902 0.101285 O\n0.044409 0.779898 0.898648 O\n0.353075 0.225390 0.287381 O\n0.955589 0.220103 0.101355 O\n0.556929 0.220099 0.898718 O\n0.778976 0.230953 0.500037 O\n",
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"created_at": "2022-09-04T14:38:36.647225Z",
"updated_at": "2022-09-04T14:38:36.647236Z",
"structure_string": "Ca12 Si12 Bi8 O48\n1.0\n10.441373 -0.000000 -3.691584\n-5.220687 9.042495 -3.691584\n0.000000 0.000000 11.074749\nCa Si Bi O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Ca\n0.250000 0.375000 0.125000 Ca\n0.625000 0.875000 0.750001 Ca\n0.875000 0.625000 0.250001 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875001 Ca\n0.250000 0.875000 0.625001 Ca\n0.875000 0.750000 0.625001 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.250000 0.375000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375001 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125001 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n-0.000000 0.500000 0.500000 Bi\n-0.000000 -0.000000 0.500000 Bi\n-0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.982606 0.710771 0.109392 O\n0.873215 0.390609 0.101380 O\n0.771836 0.398621 0.789229 O\n0.771836 0.873216 0.982607 O\n0.398620 0.789229 0.771837 O\n0.390608 0.789229 0.517394 O\n0.789229 0.771837 0.398621 O\n0.728163 0.710771 0.101380 O\n0.710771 0.109392 0.982607 O\n0.626785 0.728164 0.517394 O\n0.101380 0.873216 0.390609 O\n0.728163 0.517394 0.626785 O\n0.390608 0.101380 0.873215 O\n0.109391 0.982607 0.710772 O\n0.626785 0.398621 0.109392 O\n0.517393 0.390609 0.789229 O\n0.873215 0.982607 0.771837 O\n0.398620 0.109392 0.626785 O\n0.789229 0.517394 0.390609 O\n0.982606 0.771837 0.873216 O\n0.101380 0.728164 0.710772 O\n0.517393 0.626785 0.728164 O\n0.271836 0.289229 0.898621 O\n0.210771 0.228164 0.601380 O\n0.373215 0.271837 0.482607 O\n0.271836 0.482607 0.373216 O\n0.017393 0.289229 0.890609 O\n0.126785 0.609392 0.898621 O\n0.228163 0.601380 0.210771 O\n0.228163 0.126785 0.017393 O\n0.601379 0.210771 0.228164 O\n0.609391 0.210771 0.482607 O\n0.710771 0.101380 0.728164 O\n0.890608 0.373215 0.601380 O\n0.289229 0.898621 0.271837 O\n0.898620 0.271837 0.289229 O\n0.017393 0.228164 0.126785 O\n0.210771 0.482607 0.609392 O\n0.601379 0.890609 0.373216 O\n0.126785 0.017393 0.228164 O\n0.482606 0.609392 0.210772 O\n0.373215 0.601380 0.890609 O\n0.890608 0.017393 0.289229 O\n0.609391 0.898621 0.126785 O\n0.109391 0.626785 0.398621 O\n0.898620 0.126785 0.609392 O\n0.289229 0.890609 0.017394 O\n0.482606 0.373215 0.271837 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Si",
"density": 5.173573107842063,
"density_atomic": 0.07650859156163672,
"volume": 1045.6342009060581,
"volume_molar": 7.8711954266580015,
"formula_full": "Ca12 Si12 Bi8 O48",
"formula_reduced": "Ca3Si3(BiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.318404883,
"spacegroup": 230
}
]
}