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{
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{
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"structure_string": "Dy3 Bi1 Ru4 O14\n1.0\n6.279553 -3.646087 0.000000\n6.279553 3.646087 0.000000\n4.162532 0.000000 5.949795\nDy Bi Ru O\n3 1 4 14\ndirect\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.414943 0.414943 0.835025 O\n0.835025 0.414943 0.414943 O\n0.414943 0.835025 0.414943 O\n0.833024 0.833024 0.418353 O\n0.418353 0.833024 0.833024 O\n0.833024 0.418353 0.833024 O\n0.585057 0.585057 0.164975 O\n0.164975 0.585057 0.585057 O\n0.585057 0.164975 0.585057 O\n0.166976 0.166976 0.581647 O\n0.581647 0.166976 0.166976 O\n0.166976 0.581647 0.166976 O\n0.129379 0.129379 0.129379 O\n0.870621 0.870621 0.870621 O\n",
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{
"id": "mp-1641158",
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"structure_string": "Sr12 Ti6 Fe2 O28\n1.0\n3.946415 3.946381 0.000000\n-3.946448 3.946413 -0.000002\n0.000005 -0.000003 20.371505\nSr Ti Fe O\n12 6 2 28\ndirect\n0.499998 0.999997 0.186302 Sr\n0.000003 0.500000 0.186287 Sr\n0.000001 0.000001 0.682370 Sr\n0.500000 0.500003 0.682367 Sr\n0.000004 0.000005 0.319389 Sr\n0.500000 0.500001 0.319389 Sr\n0.499999 0.999996 0.815128 Sr\n0.999997 0.499999 0.815128 Sr\n0.499996 0.999998 0.000762 Sr\n0.999997 0.499993 0.000769 Sr\n0.000000 0.000000 0.496264 Sr\n0.500003 0.499998 0.496265 Sr\n0.999997 0.999991 0.902199 Ti\n0.499994 0.499995 0.902199 Ti\n0.999998 0.999996 0.099449 Ti\n0.499994 0.499998 0.099449 Ti\n0.499999 0.000000 0.595952 Ti\n0.000001 0.500002 0.595916 Ti\n0.999996 0.499994 0.402463 Fe\n0.500016 0.999978 0.402494 Fe\n0.500000 0.000006 0.307709 O\n0.000007 0.499993 0.307663 O\n0.999998 0.000002 0.805303 O\n0.500002 0.500001 0.805302 O\n0.999996 0.000004 0.195631 O\n0.500001 0.500005 0.195631 O\n0.500002 0.000001 0.692090 O\n0.999996 0.500003 0.692086 O\n0.000006 0.999996 0.000575 O\n0.499997 0.500007 0.000576 O\n0.500001 0.000005 0.497854 O\n0.000001 0.500003 0.497871 O\n0.237178 0.262843 0.404236 O\n0.762823 0.737159 0.404236 O\n0.262781 0.762804 0.404233 O\n0.737217 0.237202 0.404233 O\n0.250014 0.750015 0.903405 O\n0.749988 0.249989 0.903406 O\n0.249996 0.250006 0.903406 O\n0.750004 0.749998 0.903406 O\n0.249991 0.749995 0.097876 O\n0.750011 0.250011 0.097875 O\n0.250015 0.249988 0.097876 O\n0.749986 0.750017 0.097876 O\n0.250322 0.249677 0.594775 O\n0.749676 0.750322 0.594775 O\n0.249702 0.749709 0.594778 O\n0.750297 0.250296 0.594779 O\n",
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{
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"structure_string": "Cs2 K1 Ti1 F6\n1.0\n0.000000 4.625830 4.625830\n4.625830 0.000000 4.625830\n4.625830 4.625830 0.000000\nCs K Ti F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ti\n0.783524 0.216476 0.783524 F\n0.216476 0.216476 0.783524 F\n0.783524 0.783524 0.216476 F\n0.783524 0.216476 0.216476 F\n0.216476 0.783524 0.216476 F\n0.216476 0.783524 0.783524 F\n",
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{
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"created_at": "2022-09-04T14:40:57.741193Z",
"structure_string": "Li2 Ti1 Mn3 O8\n1.0\n5.112389 -3.003168 0.000000\n5.112389 3.003168 0.000000\n3.348239 0.000000 4.893346\nLi Ti Mn O\n2 1 3 8\ndirect\n0.875944 0.875944 0.875944 Li\n0.124056 0.124056 0.124056 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.708231 0.265111 0.265111 O\n0.265111 0.265111 0.708231 O\n0.265111 0.708231 0.265111 O\n0.259660 0.259660 0.259660 O\n0.740340 0.740340 0.740340 O\n0.734889 0.291769 0.734889 O\n0.291769 0.734889 0.734889 O\n0.734889 0.734889 0.291769 O\n",
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{
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{
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"structure_string": "P4 H24 N14 Cl2\n1.0\n5.926054 0.000000 0.000000\n-0.153054 7.473199 0.000000\n-2.569683 -3.785467 10.053576\nP H N Cl\n4 24 14 2\ndirect\n0.232749 0.738753 0.569928 P\n0.400731 0.847194 0.806297 P\n0.599269 0.152806 0.193703 P\n0.767251 0.261247 0.430072 P\n0.214790 0.689706 0.968774 H\n0.187633 0.576754 0.855978 H\n0.182524 0.090129 0.827306 H\n0.154041 0.165392 0.497271 H\n0.097172 0.379739 0.367426 H\n0.250954 0.419623 0.599272 H\n0.195163 0.796488 0.345978 H\n0.475273 0.128481 0.845643 H\n0.213319 0.245165 0.171494 H\n0.384835 0.941754 0.405082 H\n0.508436 0.480353 0.685750 H\n0.235974 0.192687 0.036167 H\n0.764026 0.807313 0.963833 H\n0.491564 0.519647 0.314250 H\n0.615165 0.058246 0.594918 H\n0.786681 0.754835 0.828506 H\n0.524727 0.871519 0.154357 H\n0.804837 0.203512 0.654022 H\n0.749046 0.580377 0.400728 H\n0.902828 0.620261 0.632574 H\n0.845959 0.834608 0.502729 H\n0.817476 0.909871 0.172694 H\n0.812367 0.423246 0.144022 H\n0.785210 0.310294 0.031226 H\n0.216878 0.701990 0.873713 N\n0.050932 0.289664 0.449643 N\n0.347362 0.036529 0.840503 N\n0.334055 0.514539 0.640408 N\n0.246474 0.858731 0.417365 N\n0.366869 0.863608 0.654108 N\n0.317771 0.195294 0.127959 N\n0.682229 0.804706 0.872041 N\n0.633131 0.136392 0.345892 N\n0.753526 0.141269 0.582635 N\n0.665945 0.485461 0.359592 N\n0.652638 0.963471 0.159497 N\n0.949068 0.710336 0.550357 N\n0.783122 0.298010 0.126287 N\n0.129072 0.663282 0.177424 Cl\n0.870928 0.336718 0.822576 Cl\n",
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{
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"structure_string": "Li4 Ti2 V6 O16\n1.0\n2.945802 5.151596 0.038744\n0.050704 3.478732 9.851089\n5.989066 -0.056288 0.050992\nLi Ti V O\n4 2 6 16\ndirect\n0.116185 0.063329 0.200178 Li\n0.120791 0.562166 0.699481 Li\n0.880077 0.437949 0.300040 Li\n0.883645 0.936589 0.800050 Li\n0.483121 0.241957 0.764027 Ti\n0.515991 0.758033 0.236270 Ti\n0.989078 0.256956 0.740165 V\n0.010251 0.743119 0.259773 V\n0.500117 0.500040 0.999918 V\n0.504581 0.249128 0.250349 V\n0.495660 0.750582 0.749603 V\n0.500162 0.999982 0.499734 V\n0.254933 0.135249 0.399916 O\n0.253097 0.633980 0.902786 O\n0.747123 0.365948 0.097317 O\n0.744646 0.864688 0.600502 O\n0.257655 0.355993 0.629376 O\n0.256622 0.856840 0.129643 O\n0.708749 0.133004 0.409068 O\n0.708904 0.633022 0.905276 O\n0.247724 0.137488 0.853474 O\n0.250593 0.637323 0.353019 O\n0.749653 0.362895 0.646574 O\n0.752207 0.862597 0.146673 O\n0.291564 0.367146 0.094384 O\n0.291246 0.866889 0.591203 O\n0.743089 0.143161 0.870892 O\n0.742533 0.643945 0.370311 O\n",
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{
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"structure_string": "Sn2 H32 Cl8 O16\n1.0\n0.000000 -7.902691 0.000000\n-8.028395 -3.951346 0.000000\n-1.668924 -3.951346 -11.134522\nSn H Cl O\n2 32 8 16\ndirect\n0.863264 0.250000 0.750000 Sn\n0.136736 0.750000 0.250000 Sn\n0.199838 0.304352 0.618928 H\n0.123117 0.195648 0.881072 H\n0.800162 0.695648 0.381072 H\n0.876883 0.804352 0.118928 H\n0.017420 0.497945 0.641325 H\n0.156691 0.002055 0.858675 H\n0.982580 0.502055 0.358675 H\n0.843309 0.997945 0.141325 H\n0.500495 0.251410 0.588078 H\n0.339982 0.248590 0.911922 H\n0.499505 0.748590 0.411922 H\n0.660018 0.751410 0.088078 H\n0.473346 0.077338 0.612314 H\n0.162998 0.422662 0.887686 H\n0.526654 0.922662 0.387686 H\n0.837002 0.577338 0.112314 H\n0.007287 0.742777 0.575011 H\n0.325075 0.757223 0.924989 H\n0.992713 0.257223 0.424989 H\n0.674925 0.242777 0.075011 H\n0.688856 0.797833 0.660275 H\n0.146963 0.702167 0.839725 H\n0.311144 0.202167 0.339725 H\n0.853037 0.297833 0.160275 H\n0.544396 0.823491 0.586055 H\n0.953942 0.676509 0.913945 H\n0.455604 0.176509 0.413945 H\n0.046058 0.323491 0.086055 H\n0.990901 0.686228 0.717313 H\n0.394442 0.813772 0.782687 H\n0.009099 0.313772 0.282687 H\n0.605558 0.186228 0.217313 H\n0.062536 0.034107 0.621529 Cl\n0.718173 0.465893 0.878471 Cl\n0.937464 0.965893 0.378471 Cl\n0.281827 0.534107 0.121529 Cl\n0.664369 0.091672 0.882529 Cl\n0.638571 0.408328 0.617471 Cl\n0.335631 0.908328 0.117471 Cl\n0.361429 0.591672 0.382529 Cl\n0.053499 0.373322 0.639082 O\n0.065903 0.126678 0.860918 O\n0.946501 0.626678 0.360918 O\n0.934097 0.873322 0.139082 O\n0.944815 0.686148 0.647872 O\n0.278835 0.813852 0.852128 O\n0.055185 0.313852 0.352128 O\n0.721165 0.186148 0.147872 O\n0.550117 0.858373 0.656279 O\n0.064769 0.641627 0.843721 O\n0.449883 0.141627 0.343721 O\n0.935231 0.358373 0.156279 O\n0.425160 0.197929 0.574068 O\n0.197157 0.302071 0.925932 O\n0.574840 0.802071 0.425932 O\n0.802843 0.697929 0.074068 O\n",
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],
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"volume_molar": 7.334967930890788,
"formula_full": "Sn2 H32 Cl8 O16",
"formula_reduced": "SnH16(ClO2)4",
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"energy": -286.42029494,
"energy_per_atom": -4.938280947241379,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.51629494,
"band_gap": 3.3482000000000003,
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"updated_at": "2021-11-28T01:35:12.677000Z",
"spacegroup": 15
},
{
"id": "mp-769383",
"created_at": "2022-09-04T14:40:57.698905Z",
"structure_string": "Rb2 B6 Te4 O18\n1.0\n5.695156 0.000000 0.000000\n0.000000 6.246487 0.000000\n0.000000 3.350856 13.143151\nRb B Te O\n2 6 4 18\ndirect\n0.675853 0.000000 0.750000 Rb\n0.324147 0.000000 0.250000 Rb\n0.156868 0.800851 0.942269 B\n0.843132 0.800851 0.442269 B\n0.160691 0.500000 0.750000 B\n0.839309 0.500000 0.250000 B\n0.156868 0.199149 0.557731 B\n0.843132 0.199149 0.057731 B\n0.294762 0.702686 0.564631 Te\n0.705238 0.702686 0.064631 Te\n0.294762 0.297314 0.935369 Te\n0.705238 0.297314 0.435369 Te\n0.300196 0.979369 0.904689 O\n0.699804 0.979369 0.404689 O\n0.913683 0.836044 0.949830 O\n0.086317 0.836044 0.449830 O\n0.741995 0.595647 0.470210 O\n0.258005 0.595647 0.970210 O\n0.036156 0.619782 0.664754 O\n0.963844 0.619782 0.164754 O\n0.398457 0.500000 0.750000 O\n0.601543 0.500000 0.250000 O\n0.036156 0.380218 0.835246 O\n0.963844 0.380218 0.335246 O\n0.741995 0.404353 0.029790 O\n0.258005 0.404353 0.529790 O\n0.913683 0.163956 0.550170 O\n0.086317 0.163956 0.050170 O\n0.300196 0.020631 0.595311 O\n0.699804 0.020631 0.095311 O\n",
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"elements": [
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],
"chemical_system": "B-O-Rb-Te",
"density": 3.672897468728772,
"density_atomic": 0.06416235445541418,
"volume": 467.56388936516845,
"volume_molar": 9.385785186833706,
"formula_full": "Rb2 B6 Te4 O18",
"formula_reduced": "RbB3Te2O9",
"formula_anonymous": "AB2C3D9",
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"updated_at": "2021-11-28T01:35:00.440000Z",
"spacegroup": 13
},
{
"id": "mp-1183876",
"created_at": "2022-09-04T14:40:55.698943Z",
"structure_string": "Cd2 Hg4 Se2 O12\n1.0\n6.936146 0.000000 0.000000\n-3.064595 6.682571 0.000000\n-3.120106 -2.288932 7.063275\nCd Hg Se O\n2 4 2 12\ndirect\n0.449369 0.096765 0.783889 Cd\n0.550631 0.903235 0.216111 Cd\n0.492049 0.606275 0.788777 Hg\n0.507951 0.393725 0.211223 Hg\n0.015273 0.403946 0.202596 Hg\n0.984727 0.596054 0.797404 Hg\n0.905300 0.069020 0.698146 Se\n0.094700 0.930980 0.301854 Se\n0.775433 0.149730 0.519633 O\n0.224567 0.850270 0.480367 O\n0.207358 0.233792 0.818313 O\n0.792642 0.766208 0.181687 O\n0.346732 0.776133 0.868087 O\n0.653269 0.223867 0.131913 O\n0.147762 0.170815 0.385373 O\n0.852238 0.829185 0.614627 O\n0.632241 0.421276 0.739614 O\n0.367759 0.578724 0.260386 O\n0.801787 0.081081 0.854612 O\n0.198213 0.918919 0.145388 O\n",
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"elements": [
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],
"chemical_system": "Cd-Hg-O-Se",
"density": 6.984655857350759,
"density_atomic": 0.06108886729898432,
"volume": 327.3918945348087,
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"formula_full": "Cd2 Hg4 Se2 O12",
"formula_reduced": "CdHg2SeO6",
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},
{
"id": "mp-1272866",
"created_at": "2022-09-04T14:40:56.582506Z",
"structure_string": "La4 Mg2 Fe2 O12\n1.0\n4.841469 0.104317 2.672536\n-3.157964 4.600017 5.471309\n-1.688669 -4.694181 2.786321\nLa Mg Fe O\n4 2 2 12\ndirect\n0.501367 0.751385 0.993471 La\n0.000872 0.251855 0.493351 La\n0.498789 0.248675 0.006487 La\n0.999029 0.748129 0.506716 La\n0.000080 0.500011 0.000032 Mg\n0.499933 0.000000 0.499973 Mg\n0.499954 0.499990 0.500051 Fe\n0.000009 0.999921 0.999948 Fe\n0.790247 0.490638 0.689406 O\n0.291378 0.990876 0.188304 O\n0.972589 0.239695 0.058669 O\n0.472719 0.739991 0.558823 O\n0.706430 0.539907 0.204120 O\n0.205201 0.039456 0.702849 O\n0.209697 0.509338 0.310703 O\n0.708668 0.009152 0.811565 O\n0.293682 0.460146 0.796019 O\n0.794663 0.960497 0.297009 O\n0.027383 0.760330 0.941365 O\n0.527311 0.260009 0.441136 O\n",
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"formula_full": "La4 Mg2 Fe2 O12",
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}
]
}