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{
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{
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{
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{
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{
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0.004440 H\n0.223119 0.952853 0.537978 H\n0.723119 0.452853 0.962022 H\n0.776881 0.047147 0.462022 H\n0.276881 0.547147 0.037978 H\n0.137410 0.819217 0.540645 H\n0.637410 0.319217 0.959355 H\n0.862590 0.180783 0.459355 H\n0.362590 0.680783 0.040645 H\n0.186266 0.023008 0.384138 H\n0.686266 0.523008 0.115862 H\n0.813734 0.976992 0.615862 H\n0.313734 0.476992 0.884138 H\n0.338763 0.002150 0.353100 H\n0.838763 0.502150 0.146900 H\n0.661237 0.997850 0.646900 H\n0.161237 0.497850 0.853100 H\n0.340649 0.060427 0.426918 H\n0.840649 0.560427 0.073082 H\n0.659351 0.939573 0.573082 H\n0.159351 0.439573 0.926918 H\n0.397211 0.774956 0.483933 H\n0.897211 0.274956 0.016067 H\n0.602789 0.225044 0.516067 H\n0.102789 0.725044 0.983933 H\n0.468463 0.910449 0.488218 H\n0.968463 0.410449 0.011782 H\n0.531537 0.089551 0.511782 H\n0.031537 0.589551 0.988218 H\n0.475163 0.844374 0.417560 H\n0.975163 0.344374 0.082440 H\n0.524837 0.155626 0.582440 H\n0.024837 0.655626 0.917560 H\n0.031101 0.571573 0.235517 H\n0.531101 0.071573 0.264483 H\n0.968899 0.428427 0.764483 H\n0.468899 0.928427 0.735517 H\n0.164056 0.528266 0.271033 H\n0.664056 0.028266 0.228967 H\n0.835944 0.471734 0.728967 H\n0.335944 0.971734 0.771033 H\n0.189322 0.586529 0.196461 H\n0.689322 0.086529 0.303539 H\n0.810678 0.413471 0.803539 H\n0.310678 0.913471 0.696461 H\n0.073455 0.809662 0.211952 H\n0.573455 0.309662 0.288048 H\n0.926545 0.190338 0.788048 H\n0.426545 0.690338 0.711952 H\n0.229571 0.807947 0.175800 H\n0.729571 0.307947 0.324200 H\n0.770429 0.192053 0.824200 H\n0.270429 0.692053 0.675800 H\n0.227712 0.897777 0.235775 H\n0.727712 0.397777 0.264225 H\n0.772288 0.102223 0.764225 H\n0.272288 0.602223 0.735775 H\n0.432680 0.685785 0.313102 H\n0.932680 0.185785 0.186898 H\n0.567320 0.314215 0.686898 H\n0.067320 0.814215 0.813102 H\n0.455228 0.819547 0.298057 H\n0.955228 0.319547 0.201943 H\n0.544772 0.180453 0.701943 H\n0.044772 0.680453 0.798057 H\n0.441947 0.731205 0.235683 H\n0.941947 0.231205 0.264317 H\n0.558053 0.268795 0.764317 H\n0.058053 0.768795 0.735683 H\n0.370640 0.505647 0.474645 H\n0.870640 0.005647 0.025355 H\n0.629360 0.494353 0.525355 H\n0.129360 0.994353 0.974645 H\n0.401681 0.581777 0.405603 H\n0.901681 0.081777 0.094397 H\n0.598319 0.418223 0.594397 H\n0.098319 0.918223 0.905603 H\n0.498903 0.403848 0.426557 H\n0.998903 0.903848 0.073443 H\n0.501097 0.596152 0.573443 H\n0.001097 0.096152 0.926557 H\n0.485987 0.457941 0.353223 H\n0.985987 0.957941 0.146777 H\n0.514013 0.542059 0.646777 H\n0.014013 0.042059 0.853223 H\n0.308437 0.265651 0.407331 H\n0.808437 0.765651 0.092669 H\n0.691563 0.734349 0.592669 H\n0.191563 0.234349 0.907331 H\n0.318858 0.307967 0.329715 H\n0.818858 0.807967 0.170285 H\n0.681142 0.692033 0.670285 H\n0.181142 0.192033 0.829715 H\n0.122776 0.367095 0.342729 H\n0.622776 0.867095 0.157271 H\n0.877224 0.632905 0.657271 H\n0.377224 0.132905 0.842729 H\n0.109468 0.319630 0.420321 H\n0.609468 0.819630 0.079679 H\n0.890532 0.680370 0.579679 H\n0.390532 0.180370 0.920321 H\n0.884982 0.885880 0.328012 C\n0.384982 0.385880 0.171988 C\n0.115018 0.114120 0.671988 C\n0.615018 0.614120 0.828012 C\n0.788901 0.655913 0.300382 C\n0.288901 0.155913 0.199618 C\n0.211099 0.344087 0.699618 C\n0.711099 0.844087 0.800382 C\n0.778909 0.732970 0.431417 C\n0.278909 0.232970 0.068583 C\n0.221091 0.267030 0.568583 C\n0.721091 0.767030 0.931417 C\n0.156176 0.889082 0.512040 C\n0.656176 0.389082 0.987960 C\n0.843824 0.110918 0.487960 C\n0.343824 0.610918 0.012040 C\n0.280024 0.001075 0.395839 C\n0.780024 0.501075 0.104161 C\n0.719976 0.998925 0.604161 C\n0.219976 0.498925 0.895839 C\n0.411934 0.847603 0.458314 C\n0.911934 0.347603 0.041686 C\n0.588066 0.152397 0.541686 C\n0.088066 0.652397 0.958314 C\n0.141806 0.588920 0.241975 C\n0.641806 0.088920 0.258025 C\n0.858194 0.411080 0.758025 C\n0.358194 0.911080 0.741975 C\n0.182347 0.818435 0.220334 C\n0.682347 0.318435 0.279666 C\n0.817653 0.181565 0.779666 C\n0.317653 0.681565 0.720334 C\n0.403709 0.741443 0.282203 C\n0.903709 0.241443 0.217797 C\n0.596291 0.258557 0.717797 C\n0.096291 0.758557 0.782203 C\n0.360976 0.503845 0.423908 C\n0.860976 0.003845 0.076092 C\n0.639024 0.496155 0.576092 C\n0.139024 0.996155 0.923908 C\n0.427932 0.425525 0.394400 C\n0.927932 0.925525 0.105600 C\n0.572068 0.574475 0.605600 C\n0.072068 0.074475 0.894400 C\n0.309297 0.331730 0.377472 C\n0.809297 0.831730 0.122528 C\n0.690703 0.668270 0.622528 C\n0.190703 0.168270 0.877472 C\n0.178188 0.366985 0.386267 C\n0.678188 0.866985 0.113733 C\n0.821812 0.633015 0.613733 C\n0.321812 0.133015 0.886267 C\n0.877091 0.435542 0.452239 Cl\n0.377091 0.935542 0.047761 Cl\n0.122909 0.564458 0.547761 Cl\n0.622909 0.064458 0.952239 Cl\n0.217862 0.473321 0.407609 O\n0.717862 0.973321 0.092391 O\n0.782138 0.526679 0.592391 O\n0.282138 0.026679 0.907609 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ge-H-O-Si-Zn",
"density": 1.0815868570171931,
"density_atomic": 0.07701205642557124,
"volume": 2856.6955644486693,
"volume_molar": 7.819737635262518,
"formula_full": "Zn4 Si12 Ge4 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi3GeH35C13ClO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -1124.0588215,
"energy_per_atom": -5.109358279545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 3.584,
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"total_magnetization": 0.0024193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.596000Z",
"spacegroup": 14
},
{
"id": "mp-1202327",
"created_at": "2022-09-04T14:39:42.906468Z",
"structure_string": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26\n1.0\n3.604819 9.417895 0.000000\n-3.604819 9.417895 0.000000\n0.000000 4.756056 9.529689\nAl Cu Sb Pb S Cl O\n1 4 1 6 2 4 26\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.112126 0.112126 0.609956 Cu\n0.887874 0.887874 0.390044 Cu\n0.000000 0.000000 0.000000 Sb\n0.190466 0.190466 0.823951 Pb\n0.809534 0.809534 0.176049 Pb\n0.174888 0.699218 0.790709 Pb\n0.699218 0.174888 0.790709 Pb\n0.825112 0.300782 0.209291 Pb\n0.300782 0.825112 0.209291 Pb\n0.265219 0.265219 0.076619 S\n0.734781 0.734781 0.923381 S\n0.342242 0.342242 0.656672 Cl\n0.657758 0.657758 0.343328 Cl\n0.466693 0.466693 0.201205 Cl\n0.533307 0.533307 0.798795 Cl\n0.980463 0.980463 0.198943 O\n0.019537 0.019537 0.801057 O\n0.232193 0.232193 0.449627 O\n0.767807 0.767807 0.550373 O\n0.092336 0.092336 0.309708 O\n0.907664 0.907664 0.690292 O\n0.899657 0.271612 0.972462 O\n0.271612 0.899657 0.972462 O\n0.100343 0.728388 0.027538 O\n0.728388 0.100343 0.027538 O\n0.878248 0.225783 0.561474 O\n0.225783 0.878248 0.561474 O\n0.121752 0.774217 0.438526 O\n0.774217 0.121752 0.438526 O\n0.980597 0.350862 0.666764 O\n0.350862 0.980597 0.666764 O\n0.019403 0.649138 0.333236 O\n0.649138 0.019403 0.333236 O\n0.197864 0.197864 0.031640 O\n0.802136 0.802136 0.968360 O\n0.342572 0.342572 0.943110 O\n0.657428 0.657428 0.056890 O\n0.086747 0.426272 0.156671 O\n0.426272 0.086747 0.156671 O\n0.913253 0.573728 0.843329 O\n0.573728 0.913253 0.843329 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
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"Cu",
"Sb",
"Pb",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Cu-O-Pb-S-Sb",
"density": 5.82044329016386,
"density_atomic": 0.0679996450063396,
"volume": 647.0622015144032,
"volume_molar": 8.856135586352776,
"formula_full": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26",
"formula_reduced": "AlCu4SbPb6S2(Cl2O13)2",
"formula_anonymous": "ABC2D4E4F6G26",
"energy": -245.99467706,
"energy_per_atom": -5.590788115,
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"band_gap": 0.1848,
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"updated_at": "2021-11-28T01:34:26.695000Z",
"spacegroup": 12
}
]
}