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{
"id": "mp-583213",
"created_at": "2022-09-04T14:41:20.597816Z",
"structure_string": "Hg16 I32\n1.0\n-6.630708 6.630708 12.932641\n6.630708 -6.630708 12.932641\n6.630708 6.630708 -12.932641\nHg I\n16 32\ndirect\n0.943938 0.186299 0.006927 Hg\n0.436299 0.693938 0.506927 Hg\n0.062989 0.056062 0.242361 Hg\n0.313701 0.556062 0.993073 Hg\n0.806062 0.063701 0.493073 Hg\n0.936299 0.429372 0.742361 Hg\n0.570628 0.312989 0.506927 Hg\n0.687011 0.193938 0.257639 Hg\n0.179372 0.937011 0.993073 Hg\n0.679372 0.686299 0.242361 Hg\n0.187011 0.929372 0.493073 Hg\n0.443938 0.437011 0.757639 Hg\n0.070628 0.563701 0.257639 Hg\n0.562989 0.320628 0.006927 Hg\n0.306062 0.812989 0.742361 Hg\n0.813701 0.820628 0.757639 Hg\n0.625000 0.629938 0.504938 I\n0.870062 0.875000 0.495062 I\n0.496157 0.255351 0.252260 I\n0.871065 0.871065 0.000000 I\n0.625000 0.129938 0.004938 I\n0.379938 0.375000 0.504938 I\n0.503091 0.755351 0.759194 I\n0.746909 0.006103 0.752260 I\n0.378935 0.878935 0.500000 I\n0.753843 0.506103 0.259194 I\n0.244649 0.003843 0.747740 I\n0.878935 0.378935 0.500000 I\n0.125000 0.620062 0.995062 I\n0.370062 0.875000 0.995062 I\n0.003091 0.243897 0.747740 I\n0.756103 0.503843 0.759194 I\n0.621065 0.121065 0.500000 I\n0.253843 0.994649 0.247740 I\n0.125000 0.120062 0.495062 I\n0.246909 0.494649 0.740806 I\n0.256103 0.496909 0.252260 I\n0.121065 0.621065 0.500000 I\n0.005351 0.253091 0.259194 I\n0.128935 0.128935 0.000000 I\n0.505351 0.246157 0.752260 I\n0.744649 0.996909 0.240806 I\n0.371065 0.371065 0.000000 I\n0.493897 0.753091 0.247740 I\n0.993897 0.746157 0.740806 I\n0.879938 0.375000 0.004938 I\n0.628935 0.628935 0.000000 I\n0.996157 0.743897 0.240806 I\n",
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"formula_full": "Hg16 I32",
"formula_reduced": "HgI2",
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"spacegroup": 142
},
{
"id": "mp-1217066",
"created_at": "2022-09-04T14:41:20.609647Z",
"structure_string": "Ti2 Be3 Ga1\n1.0\n-3.293252 0.000000 -3.293252\n3.293252 -3.293252 0.000000\n-3.333885 -3.333885 0.040633\nTi Be Ga\n2 3 1\ndirect\n0.500463 0.750231 0.749306 Ti\n0.999537 0.999769 0.000694 Ti\n0.250000 0.375000 0.375000 Be\n0.250000 0.875000 0.375000 Be\n0.750000 0.375000 0.375000 Be\n0.750000 0.375000 0.875000 Ga\n",
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"density_atomic": 0.08246737624452814,
"volume": 72.75604333778124,
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"formula_full": "Ti2 Be3 Ga1",
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"formula_anonymous": "AB2C3",
"energy": -31.612383200000004,
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"updated_at": "2021-11-28T01:35:16.375000Z",
"spacegroup": 166
},
{
"id": "mp-29964",
"created_at": "2022-09-04T14:41:20.612712Z",
"structure_string": "La3 Ta2 N6\n1.0\n-2.044460 2.044460 10.091796\n2.044460 -2.044460 10.091796\n2.044460 2.044460 -10.091796\nLa Ta N\n3 2 6\ndirect\n0.180545 0.180545 0.000000 La\n0.819455 0.819455 0.000000 La\n0.000000 0.000000 0.000000 La\n0.601070 0.601070 0.000000 Ta\n0.398930 0.398930 0.000000 Ta\n0.085536 0.585536 0.500000 N\n0.585536 0.085536 0.500000 N\n0.914464 0.414464 0.500000 N\n0.414464 0.914464 0.500000 N\n0.698038 0.698038 0.000000 N\n0.301962 0.301962 0.000000 N\n",
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"elements": [
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"formula_full": "La3 Ta2 N6",
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"energy": -106.32667262,
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"spacegroup": 139
},
{
"id": "mp-977",
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"structure_string": "Lu1 In3\n1.0\n4.610520 0.000000 0.000000\n0.000000 4.610520 0.000000\n0.000000 0.000000 4.610520\nLu In\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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"elements": [
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"volume": 98.00533801577262,
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"formula_full": "Lu1 In3",
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"spacegroup": 221
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{
"id": "mp-1105134",
"created_at": "2022-09-04T14:41:20.619851Z",
"structure_string": "As4 Pd12\n1.0\n-5.062299 5.062299 2.461351\n5.062299 -5.062299 2.461351\n5.062299 5.062299 -2.461351\nAs Pd\n4 12\ndirect\n0.200070 0.440521 0.674832 As\n0.765689 0.525238 0.325168 As\n0.559479 0.234311 0.759550 As\n0.474762 0.799930 0.240450 As\n0.158791 0.126831 0.810701 Pd\n0.316130 0.348089 0.189299 Pd\n0.873169 0.683870 0.031960 Pd\n0.651911 0.841209 0.968040 Pd\n0.343734 0.009686 0.394020 Pd\n0.615666 0.949714 0.605980 Pd\n0.990314 0.384334 0.334048 Pd\n0.050286 0.656266 0.665952 Pd\n0.925319 0.972057 0.393837 Pd\n0.578220 0.531482 0.606163 Pd\n0.027943 0.421780 0.953261 Pd\n0.468518 0.074681 0.046739 Pd\n",
"nsites": 16,
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"elements": [
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"chemical_system": "As-Pd",
"density": 10.377107347408451,
"density_atomic": 0.0634148333147158,
"volume": 252.30689987932368,
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"formula_full": "As4 Pd12",
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"updated_at": "2021-11-28T01:35:12.166000Z",
"spacegroup": 82
},
{
"id": "mp-1217992",
"created_at": "2022-09-04T14:41:20.633884Z",
"structure_string": "Ta3 B4 W3\n1.0\n4.343418 -4.362649 0.000000\n4.343418 4.362649 0.000000\n0.000000 0.000000 3.225144\nTa B W\n3 4 3\ndirect\n0.497333 0.998818 0.000000 Ta\n0.001182 0.502667 0.000000 Ta\n0.826317 0.173683 0.500000 Ta\n0.389636 0.610364 0.000000 B\n0.610626 0.389374 0.000000 B\n0.113676 0.112309 0.000000 B\n0.887691 0.886324 0.000000 B\n0.175222 0.824778 0.500000 W\n0.670212 0.671896 0.500000 W\n0.328104 0.329788 0.500000 W\n",
"nsites": 10,
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"elements": [
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"B",
"W"
],
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"density": 15.455412182639533,
"density_atomic": 0.08181614154757144,
"volume": 122.22527010987885,
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"formula_full": "Ta3 B4 W3",
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"formula_anonymous": "A3B3C4",
"energy": -105.74624558,
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"updated_at": "2021-11-28T01:35:17.599000Z",
"spacegroup": 38
},
{
"id": "mp-1190367",
"created_at": "2022-09-04T14:41:20.647090Z",
"structure_string": "Sr2 Cd2 As4 O14\n1.0\n5.898475 0.000000 0.000000\n-1.103892 7.199767 0.000000\n-0.048518 -1.501637 7.477306\nSr Cd As O\n2 2 4 14\ndirect\n0.690344 0.274750 0.935720 Sr\n0.309656 0.725250 0.064280 Sr\n0.315501 0.832325 0.600852 Cd\n0.684499 0.167675 0.399148 Cd\n0.817276 0.778833 0.820640 As\n0.182724 0.221167 0.179360 As\n0.792380 0.669085 0.386222 As\n0.207620 0.330915 0.613778 As\n0.934481 0.225182 0.641229 O\n0.065519 0.774818 0.358771 O\n0.767600 0.634455 0.970191 O\n0.232400 0.365545 0.029809 O\n0.786959 0.618514 0.607515 O\n0.213041 0.381486 0.392485 O\n0.605752 0.916966 0.823403 O\n0.394248 0.083034 0.176597 O\n0.588431 0.815502 0.375561 O\n0.411569 0.184498 0.624439 O\n0.285969 0.553672 0.732071 O\n0.714031 0.446328 0.267929 O\n0.091591 0.896960 0.839686 O\n0.908409 0.103040 0.160314 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "As-Cd-O-Sr",
"density": 4.830538061392911,
"density_atomic": 0.06928182860659587,
"volume": 317.5435816644355,
"volume_molar": 8.692237028262664,
"formula_full": "Sr2 Cd2 As4 O14",
"formula_reduced": "SrCdAs2O7",
"formula_anonymous": "ABC2D7",
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{
"id": "mp-572512",
"created_at": "2022-09-04T14:41:20.621489Z",
"structure_string": "Cs4 La2 Ta12 Br30 O6\n1.0\n4.830263 -8.366261 0.000000\n4.830263 8.366261 0.000000\n0.000000 0.000000 18.716893\nCs La Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.044832 Cs\n0.333333 0.666667 0.955168 Cs\n0.666667 0.333333 0.455168 Cs\n0.333333 0.666667 0.544832 Cs\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.188297 0.016550 0.811941 Ta\n0.983450 0.171747 0.811941 Ta\n0.811703 0.828253 0.311941 Ta\n0.983450 0.811703 0.688059 Ta\n0.016550 0.188297 0.311941 Ta\n0.171747 0.983450 0.311941 Ta\n0.188297 0.171747 0.688059 Ta\n0.828253 0.811703 0.811941 Ta\n0.016550 0.828253 0.188059 Ta\n0.828253 0.016550 0.688059 Ta\n0.811703 0.983450 0.188059 Ta\n0.171747 0.188297 0.188059 Ta\n0.531075 0.924872 0.120516 Br\n0.393797 0.924872 0.379484 Br\n0.202333 0.220852 0.909476 Br\n0.468925 0.393797 0.620516 Br\n0.787172 0.212828 0.250000 Br\n0.075128 0.468925 0.379484 Br\n0.531075 0.606203 0.379484 Br\n0.202333 0.981481 0.590524 Br\n0.018519 0.220852 0.590524 Br\n0.981481 0.202333 0.090524 Br\n0.220852 0.202333 0.409476 Br\n0.468925 0.075128 0.879484 Br\n0.797667 0.779148 0.090524 Br\n0.425656 0.212828 0.250000 Br\n0.574344 0.787172 0.750000 Br\n0.606203 0.075128 0.620516 Br\n0.787172 0.574344 0.250000 Br\n0.779148 0.797667 0.590524 Br\n0.075128 0.606203 0.120516 Br\n0.212828 0.425656 0.750000 Br\n0.924872 0.531075 0.620516 Br\n0.018519 0.797667 0.909476 Br\n0.220852 0.018519 0.090524 Br\n0.606203 0.531075 0.879484 Br\n0.393797 0.468925 0.120516 Br\n0.981481 0.779148 0.409476 Br\n0.797667 0.018519 0.409476 Br\n0.212828 0.787172 0.750000 Br\n0.924872 0.393797 0.879484 Br\n0.779148 0.981481 0.909476 Br\n0.179888 0.359775 0.250000 O\n0.640225 0.820112 0.250000 O\n0.179888 0.820112 0.250000 O\n0.820112 0.179888 0.750000 O\n0.820112 0.640225 0.750000 O\n0.359775 0.179888 0.750000 O\n",
"nsites": 54,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Cs-La-O-Ta",
"density": 6.008719038411073,
"density_atomic": 0.03569667946118606,
"volume": 1512.7457459654092,
"volume_molar": 16.870310770916472,
"formula_full": "Cs4 La2 Ta12 Br30 O6",
"formula_reduced": "Cs2LaTa6(Br5O)3",
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"energy": -335.99334493,
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"spacegroup": 163
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{
"id": "mp-1176793",
"created_at": "2022-09-04T14:41:20.630504Z",
"structure_string": "Li9 Mn12 Ni3 O32\n1.0\n5.862202 -5.862234 0.000000\n5.862202 5.862234 0.000000\n-0.000066 0.000000 8.290428\nLi Mn Ni O\n9 12 3 32\ndirect\n0.871724 0.881582 0.370488 Li\n0.629512 0.118418 0.128276 Li\n0.620777 0.620777 0.620777 Li\n0.379223 0.379223 0.379223 Li\n0.370488 0.871724 0.881582 Li\n0.128276 0.629512 0.118418 Li\n0.118418 0.128276 0.629512 Li\n0.000000 0.000000 0.000000 Li\n0.881582 0.370488 0.871724 Li\n0.754325 0.500000 0.245675 Mn\n0.752270 0.748441 0.995533 Mn\n0.748441 0.995533 0.752270 Mn\n0.503963 0.496037 0.000000 Mn\n0.500000 0.245675 0.754325 Mn\n0.496037 0.000000 0.503963 Mn\n0.251559 0.247730 0.004467 Mn\n0.247730 0.004467 0.251559 Mn\n0.245675 0.754325 0.500000 Mn\n0.004467 0.251559 0.247730 Mn\n0.000000 0.503963 0.496037 Mn\n0.995533 0.752270 0.748441 Mn\n0.750702 0.249298 0.500000 Ni\n0.500000 0.750702 0.249298 Ni\n0.249298 0.500000 0.750702 Ni\n0.772768 0.266807 0.250948 O\n0.766918 0.497632 0.476970 O\n0.759811 0.759811 0.759811 O\n0.747493 0.974880 0.981156 O\n0.749052 0.733193 0.227232 O\n0.739825 0.508945 0.010603 O\n0.733193 0.227232 0.749052 O\n0.726443 0.002156 0.516605 O\n0.523030 0.502368 0.233082 O\n0.516605 0.726443 0.002156 O\n0.508945 0.010603 0.739825 O\n0.502368 0.233082 0.523030 O\n0.497632 0.476970 0.766918 O\n0.491055 0.260175 0.989397 O\n0.483395 0.997844 0.273557 O\n0.476970 0.766918 0.497632 O\n0.273557 0.483395 0.997844 O\n0.266807 0.250948 0.772768 O\n0.260175 0.989397 0.491055 O\n0.250948 0.772768 0.266807 O\n0.252507 0.018844 0.025120 O\n0.240189 0.240189 0.240189 O\n0.233082 0.523030 0.502368 O\n0.227232 0.749052 0.733193 O\n0.025120 0.252507 0.018844 O\n0.018844 0.025120 0.252507 O\n0.010603 0.739825 0.508945 O\n0.002156 0.516605 0.726443 O\n0.997844 0.273557 0.483395 O\n0.989397 0.491055 0.260175 O\n0.981156 0.747493 0.974880 O\n0.974880 0.981156 0.747493 O\n",
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"volume": 569.81106295176,
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"formula_full": "Li9 Mn12 Ni3 O32",
"formula_reduced": "Li9Mn12Ni3O32",
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"updated_at": "2021-11-28T01:35:15.090000Z",
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