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{
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{
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],
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"volume": 641.0090905066401,
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"formula_full": "Li12 Si8 Bi4 O28",
"formula_reduced": "Li3Si2BiO7",
"formula_anonymous": "AB2C3D7",
"energy": -356.47818952,
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"spacegroup": 62
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{
"id": "mp-1103650",
"created_at": "2022-09-04T14:42:21.975638Z",
"structure_string": "Rb2 Cu4 I6\n1.0\n5.499655 -6.899527 0.000000\n5.499655 6.899527 0.000000\n0.000000 0.000000 5.640798\nRb Cu I\n2 4 6\ndirect\n0.315926 0.684074 0.750000 Rb\n0.684074 0.315926 0.250000 Rb\n0.840606 0.840606 0.500000 Cu\n0.840606 0.840606 0.000000 Cu\n0.159394 0.159394 0.500000 Cu\n0.159394 0.159394 0.000000 Cu\n0.587630 0.836568 0.250000 I\n0.836568 0.587630 0.750000 I\n0.412370 0.163432 0.750000 I\n0.163432 0.412370 0.250000 I\n0.887569 0.112431 0.750000 I\n0.112431 0.887569 0.250000 I\n",
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{
"id": "mp-27377",
"created_at": "2022-09-04T14:42:40.266123Z",
"structure_string": "K4 Zr5 O12\n1.0\n2.952008 -5.113028 0.000000\n2.952008 5.113028 0.000000\n0.000000 0.000000 10.596730\nK Zr O\n4 5 12\ndirect\n0.666667 0.333333 0.613226 K\n0.333333 0.666667 0.386774 K\n0.000000 0.000000 0.821146 K\n0.000000 0.000000 0.178854 K\n0.666667 0.333333 0.283374 Zr\n0.333333 0.666667 0.716626 Zr\n0.666667 0.333333 0.975905 Zr\n0.333333 0.666667 0.024095 Zr\n0.000000 0.000000 0.500000 Zr\n0.980847 0.490424 0.122415 O\n0.509576 0.490424 0.122415 O\n0.509576 0.019153 0.122415 O\n0.490424 0.509576 0.877585 O\n0.019153 0.509576 0.877585 O\n0.490424 0.980847 0.877585 O\n0.329947 0.164973 0.378590 O\n0.835027 0.164973 0.378590 O\n0.835027 0.670053 0.378590 O\n0.164973 0.329947 0.621410 O\n0.670053 0.835027 0.621410 O\n0.164973 0.835027 0.621410 O\n",
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{
"id": "mp-667373",
"created_at": "2022-09-04T14:42:40.213102Z",
"structure_string": "Si56 O112\n1.0\n8.550157 0.000000 0.000000\n0.000000 12.567605 0.000000\n0.000000 0.000000 29.319167\nSi O\n56 112\ndirect\n0.188960 0.722724 0.298813 Si\n0.311587 0.035987 0.700500 Si\n0.311040 0.722724 0.201187 Si\n0.188413 0.964013 0.200500 Si\n0.814469 0.961315 0.607666 Si\n0.682221 0.793340 0.538007 Si\n0.311587 0.964013 0.299500 Si\n0.814005 0.439984 0.453319 Si\n0.185531 0.038685 0.392334 Si\n0.184374 0.383107 0.888954 Si\n0.685531 0.038685 0.107666 Si\n0.185995 0.439984 0.453319 Si\n0.314469 0.038685 0.107666 Si\n0.811587 0.964013 0.200500 Si\n0.688960 0.722724 0.201187 Si\n0.682148 0.185622 0.940924 Si\n0.811040 0.277276 0.701187 Si\n0.685531 0.961315 0.892334 Si\n0.682148 0.814378 0.059076 Si\n0.815626 0.616893 0.111046 Si\n0.817852 0.814378 0.440924 Si\n0.315626 0.616893 0.388954 Si\n0.182148 0.814378 0.440924 Si\n0.817852 0.185622 0.559076 Si\n0.817779 0.206660 0.038007 Si\n0.314005 0.439984 0.046681 Si\n0.685995 0.439984 0.046681 Si\n0.182148 0.185622 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{
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{
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{
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{
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"structure_string": "K8 Tc4 Cl20 O4\n1.0\n7.005198 0.000000 0.000000\n0.000000 10.195168 0.000000\n0.000000 0.000000 13.570518\nK Tc Cl O\n8 4 20 4\ndirect\n0.164675 0.000602 0.143900 K\n0.335325 0.499398 0.643900 K\n0.835325 0.500602 0.856100 K\n0.664675 0.999398 0.356100 K\n0.835325 0.999398 0.856100 K\n0.664675 0.500602 0.356100 K\n0.164675 0.499398 0.143900 K\n0.335325 0.000602 0.643900 K\n0.668739 0.750000 0.095251 Tc\n0.831261 0.750000 0.595251 Tc\n0.331261 0.250000 0.904749 Tc\n0.168739 0.250000 0.404749 Tc\n0.891049 0.750000 0.245632 Cl\n0.608951 0.750000 0.745632 Cl\n0.108951 0.250000 0.754368 Cl\n0.391049 0.250000 0.254368 Cl\n0.686925 0.515901 0.106803 Cl\n0.813075 0.984099 0.606803 Cl\n0.313075 0.015901 0.893197 Cl\n0.186925 0.484099 0.393197 Cl\n0.313075 0.484099 0.893197 Cl\n0.186925 0.015901 0.393197 Cl\n0.686925 0.984099 0.106803 Cl\n0.813075 0.515901 0.606803 Cl\n0.424867 0.750000 0.219294 Cl\n0.075133 0.750000 0.719294 Cl\n0.575133 0.250000 0.780706 Cl\n0.924867 0.250000 0.280706 Cl\n0.961634 0.750000 0.003447 Cl\n0.538366 0.750000 0.503448 Cl\n0.038366 0.250000 0.996552 Cl\n0.461634 0.250000 0.496553 Cl\n0.520359 0.750000 0.999345 O\n0.979641 0.750000 0.499345 O\n0.479641 0.250000 0.000655 O\n0.020359 0.250000 0.500655 O\n",
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"structure_string": "Hg24 S16 I4 Br8 Cl4\n1.0\n9.701924 0.000000 0.000000\n0.000000 13.243841 0.000000\n0.000000 0.000000 13.334675\nHg S I Br Cl\n24 16 4 8 4\ndirect\n0.485532 0.653454 0.882687 Hg\n0.985532 0.346546 0.117313 Hg\n0.514468 0.153454 0.617313 Hg\n0.014468 0.846546 0.382687 Hg\n0.514468 0.346546 0.117313 Hg\n0.014468 0.653454 0.882687 Hg\n0.485532 0.846546 0.382687 Hg\n0.985532 0.153454 0.617313 Hg\n0.250000 0.527725 0.691921 Hg\n0.750000 0.472275 0.308079 Hg\n0.750000 0.027725 0.808079 Hg\n0.250000 0.972275 0.191921 Hg\n0.492721 0.619838 0.154347 Hg\n0.992721 0.380162 0.845653 Hg\n0.507279 0.119838 0.345653 Hg\n0.007279 0.880162 0.654347 Hg\n0.507279 0.380162 0.845653 Hg\n0.007279 0.619838 0.154347 Hg\n0.492721 0.880162 0.654347 Hg\n0.992721 0.119838 0.345653 Hg\n0.250000 0.199692 0.976407 Hg\n0.750000 0.800308 0.023593 Hg\n0.750000 0.699692 0.523593 Hg\n0.250000 0.300308 0.476407 Hg\n0.997255 0.033407 0.756539 S\n0.497255 0.966593 0.243461 S\n0.502745 0.466593 0.256539 S\n0.497255 0.533407 0.743461 S\n0.997255 0.466593 0.256539 S\n0.502745 0.033407 0.756539 S\n0.002745 0.966593 0.243461 S\n0.001127 0.259041 0.466840 S\n0.501127 0.740959 0.533160 S\n0.998873 0.759041 0.033160 S\n0.498873 0.240959 0.966840 S\n0.998873 0.740959 0.533160 S\n0.498873 0.259041 0.466840 S\n0.001127 0.240959 0.966840 S\n0.501127 0.759041 0.033160 S\n0.002745 0.533407 0.743461 S\n0.750000 0.492566 0.991691 I\n0.250000 0.507434 0.008309 I\n0.750000 0.007434 0.491691 I\n0.250000 0.992566 0.508309 I\n0.250000 0.728807 0.270127 Br\n0.750000 0.782214 0.784325 Br\n0.750000 0.271193 0.729873 Br\n0.750000 0.717786 0.284325 Br\n0.750000 0.228807 0.229873 Br\n0.250000 0.282214 0.715675 Br\n0.250000 0.217786 0.215675 Br\n0.250000 0.771193 0.770127 Br\n0.250000 0.998826 0.997164 Cl\n0.250000 0.501174 0.497164 Cl\n0.750000 0.498826 0.502836 Cl\n0.750000 0.001174 0.002836 Cl\n",
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{
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"structure_string": "Co4 H32 C12 N8 O24\n1.0\n7.359484 0.000000 0.000000\n0.000000 8.093251 0.000000\n0.000000 0.000000 14.124029\nCo H C N O\n4 32 12 8 24\ndirect\n0.742513 0.781053 0.834994 Co\n0.242513 0.718947 0.165006 Co\n0.257487 0.281053 0.665006 Co\n0.757487 0.218947 0.334994 Co\n0.021640 0.072519 0.804086 H\n0.521640 0.427481 0.195914 H\n0.978360 0.572519 0.695914 H\n0.478360 0.927481 0.304086 H\n0.509259 0.490045 0.782157 H\n0.009259 0.009955 0.217843 H\n0.490741 0.990045 0.717843 H\n0.990741 0.509955 0.282157 H\n0.006529 0.673914 0.988230 H\n0.506529 0.826086 0.011770 H\n0.993471 0.173914 0.511770 H\n0.493471 0.326086 0.488230 H\n0.723815 0.937774 0.521237 H\n0.223815 0.562226 0.478763 H\n0.276185 0.437774 0.978763 H\n0.776185 0.062226 0.021237 H\n0.906243 0.807428 0.535581 H\n0.406243 0.692572 0.464419 H\n0.093757 0.307428 0.964419 H\n0.593757 0.192572 0.035581 H\n0.714177 0.780791 0.602588 H\n0.214177 0.719209 0.397412 H\n0.285823 0.280791 0.897412 H\n0.785823 0.219209 0.102588 H\n0.725705 0.596891 0.470039 H\n0.225705 0.903109 0.529961 H\n0.274295 0.096891 0.029961 H\n0.774295 0.403109 0.970039 H\n0.728650 0.758913 0.400706 H\n0.228651 0.741087 0.599294 H\n0.271350 0.258913 0.099294 H\n0.771350 0.241087 0.900706 H\n0.000760 0.015548 0.733608 C\n0.500760 0.484452 0.266392 C\n0.999240 0.515548 0.766392 C\n0.499240 0.984452 0.233608 C\n0.509002 0.557415 0.714164 C\n0.009002 0.942585 0.285836 C\n0.490998 0.057415 0.785836 C\n0.990998 0.442585 0.214164 C\n0.989923 0.805881 0.005864 C\n0.489923 0.694119 0.994136 C\n0.010077 0.305881 0.494136 C\n0.510077 0.194119 0.505864 C\n0.763801 0.815983 0.535923 N\n0.263801 0.684017 0.464077 N\n0.236199 0.315983 0.964077 N\n0.736199 0.184017 0.035923 N\n0.677783 0.715348 0.463782 N\n0.177783 0.784652 0.536218 N\n0.322217 0.215348 0.036218 N\n0.822217 0.284652 0.963782 N\n0.891947 0.894489 0.727557 O\n0.391947 0.605511 0.272443 O\n0.108053 0.394489 0.772443 O\n0.608053 0.105511 0.227557 O\n0.087080 0.074495 0.663621 O\n0.587080 0.425505 0.336379 O\n0.912920 0.574495 0.836379 O\n0.412920 0.925505 0.163621 O\n0.601143 0.690434 0.709912 O\n0.101143 0.809566 0.290088 O\n0.398857 0.190434 0.790088 O\n0.898857 0.309566 0.209912 O\n0.416973 0.498050 0.646048 O\n0.916973 0.001950 0.353952 O\n0.583027 0.998050 0.853952 O\n0.083027 0.501950 0.146048 O\n0.878358 0.889323 0.955921 O\n0.378358 0.610677 0.044079 O\n0.121642 0.389323 0.544079 O\n0.621642 0.110677 0.455921 O\n0.081358 0.865908 0.073772 O\n0.581358 0.634092 0.926228 O\n0.918642 0.365908 0.426228 O\n0.418642 0.134092 0.573772 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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],
"chemical_system": "C-Co-H-N-O",
"density": 1.7925853464680026,
"density_atomic": 0.09509572884308047,
"volume": 841.2575514512301,
"volume_molar": 6.3327142378153125,
"formula_full": "Co4 H32 C12 N8 O24",
"formula_reduced": "CoH8C3(NO3)2",
"formula_anonymous": "AB2C3D6E8",
"energy": -504.70433079,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.77633079,
"band_gap": 1.2842,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.5504543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.141000Z",
"spacegroup": 19
},
{
"id": "mp-756109",
"created_at": "2022-09-04T14:42:56.724610Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.048730 0.000000 0.000000\n0.000000 5.328973 0.000000\n0.000000 0.000000 8.092654\nLi Fe F\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.040699 0.925585 0.750000 Fe\n0.459301 0.425585 0.750000 Fe\n0.540699 0.574415 0.250000 Fe\n0.959301 0.074415 0.250000 Fe\n0.167242 0.425101 0.250000 F\n0.203663 0.203209 0.589825 F\n0.203663 0.203209 0.910175 F\n0.296337 0.703209 0.910175 F\n0.296337 0.703209 0.589825 F\n0.332758 0.925101 0.250000 F\n0.667242 0.074899 0.750000 F\n0.703663 0.296791 0.089825 F\n0.703663 0.296791 0.410175 F\n0.796337 0.796791 0.089825 F\n0.796337 0.796791 0.410175 F\n0.832758 0.574899 0.750000 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 3.654106030503097,
"density_atomic": 0.09185723265253763,
"volume": 217.7291806259034,
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"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:03.080000Z",
"spacegroup": 62
}
]
}