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{
"id": "mp-28330",
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"structure_string": "Te2 Au2 Cl14\n1.0\n7.976201 0.000000 0.000000\n-0.044822 8.373932 0.000000\n-0.859405 -1.870533 9.305063\nTe Au Cl\n2 2 14\ndirect\n0.301284 0.227539 0.767087 Te\n0.698716 0.772461 0.232913 Te\n0.073633 0.800713 0.560111 Au\n0.926367 0.199287 0.439889 Au\n0.558296 0.140464 0.865177 Cl\n0.441704 0.859536 0.134823 Cl\n0.643852 0.145398 0.453352 Cl\n0.356148 0.854602 0.546648 Cl\n0.960097 0.326619 0.680608 Cl\n0.039903 0.673381 0.319392 Cl\n0.211063 0.244268 0.425809 Cl\n0.788937 0.755732 0.574191 Cl\n0.892418 0.069268 0.200363 Cl\n0.107582 0.930732 0.799637 Cl\n0.203026 0.318793 0.993367 Cl\n0.796974 0.681207 0.006633 Cl\n0.588355 0.514851 0.244034 Cl\n0.411645 0.485149 0.755966 Cl\n",
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{
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},
{
"id": "mp-1219558",
"created_at": "2022-09-04T14:40:08.093690Z",
"structure_string": "Sb2 Pb4 S4 I6\n1.0\n2.261843 -7.406097 0.000000\n2.261843 7.406097 0.000000\n0.000000 0.000000 16.489768\nSb Pb S I\n2 4 4 6\ndirect\n0.655330 0.344670 0.016784 Sb\n0.344670 0.655330 0.516784 Sb\n0.304313 0.695687 0.239093 Pb\n0.695687 0.304313 0.739093 Pb\n0.375504 0.624496 0.971421 Pb\n0.624496 0.375504 0.471421 Pb\n0.774376 0.225624 0.914373 S\n0.223420 0.776580 0.075967 S\n0.776580 0.223420 0.575967 S\n0.225624 0.774376 0.414373 S\n0.654489 0.345511 0.247276 I\n0.345511 0.654489 0.747276 I\n0.934832 0.065168 0.124705 I\n0.058979 0.941021 0.890182 I\n0.941021 0.058979 0.390182 I\n0.065168 0.934832 0.624705 I\n",
"nsites": 16,
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"volume": 552.4543444374108,
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"formula_full": "Sb2 Pb4 S4 I6",
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"spacegroup": 36
},
{
"id": "mp-27628",
"created_at": "2022-09-04T14:46:13.949282Z",
"structure_string": "Te12 Cl8\n1.0\n8.740939 0.000000 0.000000\n0.000000 7.552473 0.000000\n0.000000 6.198677 10.462068\nTe Cl\n12 8\ndirect\n0.658217 0.698434 0.355016 Te\n0.158217 0.301566 0.144984 Te\n0.341783 0.301566 0.644984 Te\n0.841783 0.698434 0.855016 Te\n0.648922 0.298916 0.660851 Te\n0.148922 0.701084 0.839149 Te\n0.351078 0.701084 0.339149 Te\n0.851078 0.298916 0.160851 Te\n0.754935 0.005072 0.591500 Te\n0.254935 0.994928 0.908500 Te\n0.245065 0.994928 0.408500 Te\n0.745065 0.005072 0.091500 Te\n0.514752 0.784627 0.669492 Cl\n0.014752 0.215373 0.830508 Cl\n0.485248 0.215373 0.330508 Cl\n0.985248 0.784627 0.169492 Cl\n0.993726 0.227703 0.521287 Cl\n0.493726 0.772297 0.978713 Cl\n0.006274 0.772297 0.478713 Cl\n0.506274 0.227703 0.021287 Cl\n",
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"volume": 690.6608030654356,
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"formula_full": "Te12 Cl8",
"formula_reduced": "Te3Cl2",
"formula_anonymous": "A2B3",
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{
"id": "mp-1186116",
"created_at": "2022-09-04T14:45:23.126794Z",
"structure_string": "Na6 Np2\n1.0\n3.681110 -6.375869 0.000000\n3.681110 6.375869 0.000000\n0.000000 0.000000 5.885467\nNa Np\n6 2\ndirect\n0.159933 0.319866 0.250000 Na\n0.680134 0.840067 0.250000 Na\n0.159933 0.840067 0.250000 Na\n0.840067 0.680134 0.750000 Na\n0.319866 0.159933 0.750000 Na\n0.840067 0.159933 0.750000 Na\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Na-Np",
"density": 3.6781365801457326,
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"volume": 276.2670595711,
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"formula_full": "Na6 Np2",
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"updated_at": "2021-11-28T01:37:08.034000Z",
"spacegroup": 194
},
{
"id": "mp-1235127",
"created_at": "2022-09-04T14:42:51.913397Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.668792 0.311456 0.087686\n0.502524 10.313801 -0.110348\n0.146453 -0.114600 10.571486\nLi P Br O\n1 4 12 4\ndirect\n0.818294 0.389955 0.036299 Li\n0.381424 0.310755 0.240808 P\n0.607696 0.684294 0.744809 P\n0.879919 0.192456 0.747246 P\n0.107206 0.815765 0.242759 P\n0.804755 0.642360 0.577537 Br\n0.877235 0.982898 0.249493 Br\n0.294871 0.843410 0.407895 Br\n0.682020 0.167197 0.917123 Br\n0.207659 0.346645 0.433243 Br\n0.809628 0.651969 0.908345 Br\n0.410299 0.526752 0.752256 Br\n0.692029 0.155482 0.586637 Br\n0.112123 0.028330 0.747677 Br\n0.185853 0.336023 0.032159 Br\n0.304948 0.848399 0.078948 Br\n0.618513 0.475188 0.230988 Br\n0.499892 0.816105 0.749194 O\n0.954730 0.322628 0.750671 O\n0.498917 0.180916 0.233961 O\n0.022822 0.688725 0.238348 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Li-O-P",
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"volume": 725.2316310540048,
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"formula_full": "Li1 P4 Br12 O4",
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"spacegroup": 1
},
{
"id": "mp-1111729",
"created_at": "2022-09-04T14:44:15.947104Z",
"structure_string": "Rb2 In1 Ag1 Br6\n1.0\n0.000000 5.568617 5.568617\n5.568617 0.000000 5.568617\n5.568617 5.568617 0.000000\nRb In Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.755298 0.244702 0.244702 Br\n0.244702 0.244702 0.755298 Br\n0.244702 0.755298 0.755298 Br\n0.244702 0.755298 0.244702 Br\n0.755298 0.244702 0.755298 Br\n0.755298 0.755298 0.244702 Br\n",
"nsites": 10,
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],
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"density": 4.197725954359151,
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"volume": 345.3600052965758,
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"formula_full": "Rb2 In1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -31.75493008,
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{
"id": "mp-574472",
"created_at": "2022-09-04T14:45:15.687404Z",
"structure_string": "Cs2 Ce2 Hg2 Se6\n1.0\n2.232878 -8.109950 0.000000\n2.232878 8.109950 0.000000\n0.000000 0.000000 11.444756\nCs Ce Hg Se\n2 2 2 6\ndirect\n0.743465 0.256535 0.250000 Cs\n0.256535 0.743465 0.750000 Cs\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.457288 0.542712 0.250000 Hg\n0.542712 0.457288 0.750000 Hg\n0.938846 0.061154 0.750000 Se\n0.378871 0.621129 0.452510 Se\n0.378871 0.621129 0.047490 Se\n0.061154 0.938846 0.250000 Se\n0.621129 0.378871 0.952510 Se\n0.621129 0.378871 0.547490 Se\n",
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{
"id": "mp-1185091",
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"structure_string": "La5 Mg1\n1.0\n3.179269 -5.506655 0.000000\n3.179269 5.506655 0.000000\n0.000000 0.000000 5.919216\nLa Mg\n5 1\ndirect\n0.333333 0.666667 0.500000 La\n0.000000 0.682421 0.000000 La\n0.682421 0.000000 0.000000 La\n0.317579 0.317579 0.000000 La\n0.666667 0.333333 0.500000 La\n0.000000 0.000000 0.500000 Mg\n",
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{
"id": "mp-975797",
"created_at": "2022-09-04T14:42:15.285095Z",
"structure_string": "Pr1 Sm3\n1.0\n5.169833 0.000000 0.000000\n0.000000 5.169833 0.000000\n0.000000 0.000000 5.169833\nPr Sm\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n",
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"updated_at": "2021-11-28T01:35:40.627000Z",
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{
"id": "mp-1179618",
"created_at": "2022-09-04T14:47:45.292258Z",
"structure_string": "Sb14\n1.0\n-6.714481 0.000000 0.000000\n-0.112697 -8.757291 0.000000\n2.881934 2.609563 8.226393\nSb\n14\ndirect\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.380423 0.244926 0.126411 Sb\n0.619577 0.755074 0.873589 Sb\n0.902526 0.205171 0.763959 Sb\n0.097474 0.794829 0.236041 Sb\n0.030873 0.622615 0.880871 Sb\n0.969127 0.377385 0.119129 Sb\n0.576532 0.338515 0.474819 Sb\n0.423468 0.661485 0.525181 Sb\n0.267738 0.268256 0.664145 Sb\n0.732262 0.731744 0.335855 Sb\n",
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{
"id": "mp-23488",
"created_at": "2022-09-04T14:43:22.315395Z",
"structure_string": "Tl10 Se4 I2\n1.0\n-4.423038 4.423038 7.064516\n4.423038 -4.423038 7.064516\n4.423038 4.423038 -7.064516\nTl Se I\n10 4 2\ndirect\n0.279198 0.490976 0.500000 Tl\n0.779198 0.279198 0.788222 Tl\n0.490976 0.990976 0.211778 Tl\n0.220802 0.720802 0.211778 Tl\n0.990976 0.779198 0.500000 Tl\n0.720802 0.509024 0.500000 Tl\n0.009024 0.220802 0.500000 Tl\n0.509024 0.009024 0.788222 Tl\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.000000 Tl\n0.838044 0.338044 0.176088 Se\n0.338044 0.161956 0.500000 Se\n0.661956 0.838044 0.500000 Se\n0.161956 0.661956 0.823912 Se\n0.250000 0.250000 0.000000 I\n0.750000 0.750000 0.000000 I\n",
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]
}