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{
"id": "mp-1182709",
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"structure_string": "Ca12 As8 P2 O70\n1.0\n8.520791 -7.313172 0.000000\n8.520791 7.313172 0.000000\n2.244087 0.000000 11.002292\nCa As P O\n12 8 2 70\ndirect\n0.135922 0.394323 0.968434 Ca\n0.394323 0.968434 0.135922 Ca\n0.968434 0.135922 0.394323 Ca\n0.468434 0.894323 0.635922 Ca\n0.894323 0.635922 0.468434 Ca\n0.635922 0.468434 0.894323 Ca\n0.392191 0.475338 0.162778 Ca\n0.475338 0.162778 0.392191 Ca\n0.162778 0.392191 0.475338 Ca\n0.662778 0.975338 0.892191 Ca\n0.975338 0.892191 0.662778 Ca\n0.892191 0.662778 0.975338 Ca\n0.597157 0.205814 0.074564 As\n0.205814 0.074564 0.597157 As\n0.074564 0.597157 0.205814 As\n0.574564 0.705814 0.097157 As\n0.705814 0.097157 0.574564 As\n0.097157 0.574564 0.705814 As\n0.470769 0.470769 0.470769 As\n0.970769 0.970769 0.970769 As\n0.252101 0.252101 0.252101 P\n0.752101 0.752101 0.752101 P\n0.513252 0.344490 0.032184 O\n0.344490 0.032184 0.513252 O\n0.032184 0.513252 0.344490 O\n0.532184 0.844490 0.013252 O\n0.844490 0.013252 0.532184 O\n0.013252 0.532184 0.844490 O\n0.541568 0.087089 0.033414 O\n0.087089 0.033414 0.541568 O\n0.033414 0.541568 0.087089 O\n0.533414 0.587089 0.041568 O\n0.587089 0.041568 0.533414 O\n0.041568 0.533414 0.587089 O\n0.728781 0.238144 0.975493 O\n0.238144 0.975493 0.728781 O\n0.975493 0.728781 0.238144 O\n0.475493 0.738144 0.228781 O\n0.738144 0.228781 0.475493 O\n0.228781 0.475493 0.738144 O\n0.613265 0.189016 0.224225 O\n0.189016 0.224225 0.613265 O\n0.224225 0.613265 0.189016 O\n0.724225 0.689016 0.113265 O\n0.689016 0.113265 0.724225 O\n0.113265 0.724225 0.689016 O\n0.551019 0.551019 0.551019 O\n0.051019 0.051019 0.051019 O\n0.492591 0.523991 0.317836 O\n0.523991 0.317836 0.492591 O\n0.317836 0.492591 0.523991 O\n0.817836 0.023991 0.992591 O\n0.023991 0.992591 0.817836 O\n0.992591 0.817836 0.023991 O\n0.323663 0.323663 0.323663 O\n0.823663 0.823663 0.823663 O\n0.243362 0.328883 0.125987 O\n0.328883 0.125987 0.243362 O\n0.125987 0.243362 0.328883 O\n0.625987 0.828883 0.743362 O\n0.828883 0.743362 0.625987 O\n0.743362 0.625987 0.828883 O\n0.367147 0.247099 0.868360 O\n0.247099 0.868360 0.367147 O\n0.868360 0.367147 0.247099 O\n0.368360 0.747099 0.867147 O\n0.747099 0.867147 0.368360 O\n0.867147 0.368360 0.747099 O\n0.120762 0.214589 0.874175 O\n0.214589 0.874175 0.120762 O\n0.874175 0.120762 0.214589 O\n0.374175 0.714589 0.620762 O\n0.714589 0.620762 0.374175 O\n0.620762 0.374175 0.714589 O\n0.278222 0.586625 0.941624 O\n0.586625 0.941624 0.278222 O\n0.941624 0.278222 0.586625 O\n0.441624 0.086625 0.778222 O\n0.086625 0.778222 0.441624 O\n0.778222 0.441624 0.086625 O\n0.956006 0.231747 0.090565 O\n0.231747 0.090565 0.956006 O\n0.090565 0.956006 0.231747 O\n0.590565 0.731747 0.456006 O\n0.731747 0.456006 0.590565 O\n0.456006 0.590565 0.731747 O\n0.895599 0.268252 0.700629 O\n0.268252 0.700629 0.895599 O\n0.700629 0.895599 0.268252 O\n0.200629 0.768252 0.395599 O\n0.768252 0.395599 0.200629 O\n0.395599 0.200629 0.768252 O\n",
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"elements": [
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],
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"density": 2.739579968731193,
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"volume": 1371.193870921713,
"volume_molar": 8.975567934717203,
"formula_full": "Ca12 As8 P2 O70",
"formula_reduced": "Ca6As4PO35",
"formula_anonymous": "AB4C6D35",
"energy": -506.03716358,
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"spacegroup": 161
},
{
"id": "mp-1110821",
"created_at": "2022-09-04T14:45:21.099016Z",
"structure_string": "Rb2 Ag1 Bi1 I6\n1.0\n0.000000 6.098839 6.098839\n6.098839 0.000000 6.098839\n6.098839 6.098839 0.000000\nRb Ag Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746567 0.253433 0.253433 I\n0.253433 0.253433 0.746567 I\n0.253433 0.746567 0.746567 I\n0.253433 0.746567 0.253433 I\n0.746567 0.253433 0.746567 I\n0.746567 0.746567 0.253433 I\n",
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"elements": [
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"density": 4.57207559180475,
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"volume": 453.7028444707787,
"volume_molar": 27.322623926154172,
"formula_full": "Rb2 Ag1 Bi1 I6",
"formula_reduced": "Rb2AgBiI6",
"formula_anonymous": "ABC2D6",
"energy": -28.22731525,
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"updated_at": "2021-11-28T01:37:09.143000Z",
"spacegroup": 225
},
{
"id": "mp-1094048",
"created_at": "2022-09-04T14:45:21.102286Z",
"structure_string": "Sr2 Ti1 Fe1 O6\n1.0\n-3.941732 -3.940833 0.000000\n-3.941730 -0.000002 -3.941469\n-0.000001 -3.940831 -3.941469\nSr Ti Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Fe\n0.748715 0.251285 0.251285 O\n0.748718 0.251282 0.748718 O\n0.748703 0.748703 0.251297 O\n0.251285 0.748715 0.748715 O\n0.251282 0.748718 0.251282 O\n0.251297 0.251297 0.748703 O\n",
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"volume": 122.45114472680666,
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"formula_full": "Sr2 Ti1 Fe1 O6",
"formula_reduced": "Sr2TiFeO6",
"formula_anonymous": "ABC2D6",
"energy": -78.09109334,
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"spacegroup": 225
},
{
"id": "mp-1174051",
"created_at": "2022-09-04T14:45:21.104918Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.985012 0.000000 0.000000\n0.000000 5.001064 0.000000\n0.000000 2.198258 9.453816\nLi Co O\n5 3 8\ndirect\n0.500000 0.753997 0.748444 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.246003 0.251556 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.244137 0.760678 Co\n0.000000 0.755863 0.239322 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.369420 0.865762 O\n0.000000 0.590973 0.629048 O\n0.500000 0.855054 0.377070 O\n0.000000 0.087621 0.138896 O\n0.500000 0.144946 0.622930 O\n0.000000 0.409027 0.370952 O\n0.500000 0.630580 0.134238 O\n0.000000 0.912379 0.861104 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 3.99459691209751,
"density_atomic": 0.11337161768123441,
"volume": 141.12879684743498,
"volume_molar": 5.31185924940436,
"formula_full": "Li5 Co3 O8",
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"energy": -97.25064707,
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},
{
"id": "mp-562473",
"created_at": "2022-09-04T14:45:21.109168Z",
"structure_string": "Li2 Sn4 P6 O24\n1.0\n7.693491 -4.380868 0.000000\n7.693491 4.380868 0.000000\n5.198914 0.000000 7.166108\nLi Sn P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.142919 0.142919 0.142919 Sn\n0.642919 0.642919 0.642919 Sn\n0.857081 0.857081 0.857081 Sn\n0.357081 0.357081 0.357081 Sn\n0.250000 0.955700 0.544300 P\n0.455700 0.750000 0.044300 P\n0.750000 0.044300 0.455700 P\n0.955700 0.544300 0.250000 P\n0.044300 0.455700 0.750000 P\n0.544300 0.250000 0.955700 P\n0.304072 0.112890 0.509589 O\n0.766555 0.560015 0.413698 O\n0.086302 0.939985 0.733445 O\n0.413698 0.766555 0.560015 O\n0.233445 0.439985 0.586302 O\n0.612890 0.804072 0.009589 O\n0.695928 0.887110 0.490411 O\n0.887110 0.490411 0.695928 O\n0.804072 0.009589 0.612890 O\n0.439985 0.586302 0.233445 O\n0.509589 0.304072 0.112890 O\n0.387110 0.195928 0.990411 O\n0.560015 0.413698 0.766555 O\n0.112890 0.509589 0.304072 O\n0.060015 0.266555 0.913698 O\n0.733445 0.086302 0.939985 O\n0.990411 0.387110 0.195928 O\n0.586302 0.233445 0.439985 O\n0.490411 0.695928 0.887110 O\n0.195928 0.990411 0.387110 O\n0.913698 0.060015 0.266555 O\n0.939985 0.733445 0.086302 O\n0.266555 0.913698 0.060015 O\n0.009589 0.612890 0.804072 O\n",
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"formula_full": "Li2 Sn4 P6 O24",
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"spacegroup": 167
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{
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"structure_string": "Tb12 Si5 S28\n1.0\n9.848672 0.000000 0.000000\n4.923317 10.262155 0.000000\n4.922371 3.871331 9.512562\nTb Si S\n12 5 28\ndirect\n0.231846 0.932088 0.700545 Tb\n0.218319 0.465158 0.186490 Tb\n0.650243 0.703341 0.425947 Tb\n0.634873 0.185632 0.950980 Tb\n0.131806 0.746955 0.469540 Tb\n0.131101 0.234057 0.001076 Tb\n0.780426 0.041997 0.303895 Tb\n0.773324 0.569663 0.798092 Tb\n0.367132 0.315606 0.545914 Tb\n0.345351 0.806651 0.065971 Tb\n0.861511 0.270949 0.502213 Tb\n0.871534 0.761441 0.019893 Tb\n0.334073 0.086794 0.251122 Si\n0.333301 0.582420 0.745327 Si\n0.666570 0.004383 0.662603 Si\n0.666751 0.505084 0.160790 Si\n0.000919 0.228775 0.771132 Si\n0.332746 0.901079 0.433678 S\n0.333444 0.399458 0.932117 S\n0.673398 0.313284 0.339492 S\n0.660197 0.826570 0.853510 S\n0.107829 0.236733 0.252453 S\n0.103667 0.725724 0.739898 S\n0.470277 0.208238 0.221624 S\n0.485947 0.693017 0.709533 S\n0.413761 0.045158 0.062990 S\n0.421136 0.544262 0.556724 S\n0.894956 0.007142 0.518760 S\n0.895344 0.507068 0.014965 S\n0.521002 0.036045 0.547958 S\n0.526098 0.535674 0.042902 S\n0.582126 0.193529 0.702226 S\n0.580089 0.692495 0.202119 S\n0.138855 0.225508 0.548134 S\n0.164786 0.736673 0.999619 S\n0.737716 0.916150 0.181433 S\n0.774048 0.383888 0.705001 S\n0.095147 0.949220 0.215753 S\n0.088859 0.409494 0.729850 S\n0.839216 0.742331 0.516413 S\n0.850943 0.236741 0.999187 S\n0.235821 0.075912 0.838220 S\n0.258505 0.563318 0.337996 S\n0.913662 0.043693 0.806660 S\n0.901346 0.533103 0.306757 S\n",
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"formula_full": "Tb12 Si5 S28",
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{
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"created_at": "2022-09-04T14:45:21.120768Z",
"structure_string": "Sr4 V2 Cu4 O14\n1.0\n12.535471 3.762399 0.000000\n-12.535471 3.762399 0.000000\n0.000000 3.677360 3.773720\nSr V Cu O\n4 2 4 14\ndirect\n0.373760 0.149961 0.006953 Sr\n0.627900 0.851253 0.026612 Sr\n0.851253 0.627900 0.026612 Sr\n0.149961 0.373760 0.006953 Sr\n0.831064 0.831064 0.370362 V\n0.189803 0.189803 0.520680 V\n0.436263 0.058419 0.524017 Cu\n0.564420 0.942921 0.511973 Cu\n0.942921 0.564420 0.511973 Cu\n0.058419 0.436263 0.524017 Cu\n0.132928 0.132928 0.211613 O\n0.860391 0.860391 0.999716 O\n0.675825 0.325185 0.020642 O\n0.327204 0.676420 0.514083 O\n0.676420 0.327204 0.514083 O\n0.325185 0.675825 0.020642 O\n0.171535 0.827617 0.021976 O\n0.829379 0.171150 0.514981 O\n0.171150 0.829379 0.514981 O\n0.827617 0.171535 0.021976 O\n0.752151 0.635214 0.598190 O\n0.236996 0.363416 0.485208 O\n0.363416 0.236996 0.485208 O\n0.635214 0.752151 0.598190 O\n",
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{
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"created_at": "2022-09-04T14:45:21.127399Z",
"structure_string": "Y4 Mn2 Ni2 O12\n1.0\n5.279875 0.000004 0.018260\n0.000004 5.599818 -0.000014\n0.027528 -0.000019 7.579403\nY Mn Ni O\n4 2 2 12\ndirect\n0.480900 0.429282 0.748714 Y\n0.019099 0.929283 0.751287 Y\n0.519100 0.570718 0.251286 Y\n0.980901 0.070717 0.248713 Y\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.202019 0.188055 0.947455 O\n0.297981 0.688054 0.552545 O\n0.797981 0.811945 0.052545 O\n0.702019 0.311946 0.447455 O\n0.183538 0.207259 0.557522 O\n0.316461 0.707258 0.942478 O\n0.816461 0.792741 0.442478 O\n0.683539 0.292742 0.057522 O\n0.108072 0.462765 0.257620 O\n0.391928 0.962765 0.242381 O\n0.891928 0.537235 0.742380 O\n0.608072 0.037235 0.757619 O\n",
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