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{
"id": "jvasp-113004",
"created_at": "2022-09-04T14:38:46.412130Z",
"updated_at": "2022-09-04T14:38:46.412164Z",
"structure_string": "Sm4 Cr4 Sb12\n1.0\n6.090274 -0.000000 0.000000\n0.000000 6.249907 0.000000\n0.000000 0.000000 12.948289\nSm Cr Sb\n4 4 12\ndirect\n0.250000 0.506165 0.309162 Sm\n0.749999 0.493835 0.690838 Sm\n0.250000 0.006165 0.690838 Sm\n0.749999 0.993835 0.309162 Sm\n-0.000000 0.750000 0.906029 Cr\n-0.000000 0.250000 0.093971 Cr\n0.500000 0.250000 0.093971 Cr\n0.500000 0.750000 0.906029 Cr\n0.749999 -0.004323 0.775562 Sb\n0.250000 0.004323 0.224438 Sb\n0.749999 0.899866 0.063516 Sb\n0.250000 0.100135 0.936484 Sb\n0.749999 0.399866 0.936484 Sb\n-0.000000 0.250000 0.497894 Sb\n0.500000 0.750000 0.502106 Sb\n0.500000 0.250000 0.497894 Sb\n0.250000 0.504323 0.775562 Sb\n-0.000000 0.750000 0.502106 Sb\n0.250000 0.600135 0.063516 Sb\n0.749999 0.495677 0.224438 Sb\n",
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{
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"updated_at": "2022-09-04T14:36:43.043873Z",
"structure_string": "K2 Sc1 Cu1 Cl6\n1.0\n6.094370 -0.000000 3.518586\n2.031457 5.745828 3.518586\n-0.000000 -0.000000 7.037173\nK Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.750750 0.249250 0.249251 Cl\n0.249250 0.249250 0.750749 Cl\n0.249251 0.750750 0.750750 Cl\n0.249251 0.750750 0.249251 Cl\n0.750750 0.249250 0.750750 Cl\n0.750750 0.750750 0.249251 Cl\n",
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"volume": 246.42210696059868,
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{
"id": "jvasp-25790",
"created_at": "2022-09-04T14:37:38.769058Z",
"updated_at": "2022-09-04T14:37:38.769085Z",
"structure_string": "Ga8 Bi4 S16\n1.0\n7.526733 -0.000000 -0.000000\n0.000000 7.526733 -0.000000\n0.000000 0.000000 12.179311\nGa Bi S\n8 4 16\ndirect\n0.000000 0.500000 0.250000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.500000 0.750000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.750000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.000000 0.869206 Bi\n0.500000 0.500000 0.630794 Bi\n0.500000 0.500000 0.369206 Bi\n0.000000 0.000000 0.130794 Bi\n0.168383 0.658815 0.875223 S\n0.331617 0.841184 0.624777 S\n0.341185 0.831617 0.124777 S\n0.158815 0.331617 0.624777 S\n0.168383 0.341185 0.124777 S\n0.158815 0.668383 0.375223 S\n0.831617 0.658815 0.124777 S\n0.331617 0.158815 0.375223 S\n0.658815 0.831617 0.875223 S\n0.841184 0.668383 0.624777 S\n0.831617 0.341185 0.875223 S\n0.668383 0.841184 0.375223 S\n0.341185 0.168383 0.875223 S\n0.668383 0.158815 0.624777 S\n0.841184 0.331617 0.375223 S\n0.658815 0.168383 0.124777 S\n",
"nsites": 28,
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"elements": [
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"density": 4.5888737483479245,
"density_atomic": 0.04058095753597967,
"volume": 689.9787905491089,
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"formula_full": "Ga8 Bi4 S16",
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"spacegroup": 126
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{
"id": "jvasp-35954",
"created_at": "2022-09-04T14:38:18.561356Z",
"updated_at": "2022-09-04T14:38:18.561407Z",
"structure_string": "Y4 Mg2 S8\n1.0\n0.000000 5.566515 5.566515\n5.566523 -0.000000 5.566515\n5.566523 5.566515 -0.000000\nY Mg S\n4 2 8\ndirect\n0.624999 0.125000 0.625000 Y\n0.624999 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.624999 0.625000 0.625000 Y\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379312 0.379317 0.379317 S\n0.862051 0.379317 0.379317 S\n0.379317 0.862052 0.379312 S\n0.379317 0.379312 0.862052 S\n0.870682 0.870687 0.387948 S\n0.870682 0.387948 0.870687 S\n0.387947 0.870682 0.870682 S\n0.870687 0.870682 0.870682 S\n",
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"formula_full": "Y4 Mg2 S8",
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{
"id": "jvasp-10115",
"created_at": "2022-09-04T14:37:31.723141Z",
"updated_at": "2022-09-04T14:37:31.723161Z",
"structure_string": "Cd8 As8\n1.0\n6.126778 -0.000000 0.000000\n0.000000 7.912642 0.000000\n0.000000 0.000000 8.131887\nCd As\n8 8\ndirect\n0.050256 0.631958 0.861689 Cd\n0.550256 0.868042 0.138311 Cd\n0.949744 0.131958 0.638311 Cd\n0.449744 0.368042 0.361689 Cd\n0.949744 0.368042 0.138311 Cd\n0.449744 0.131958 0.861689 Cd\n0.050256 0.868042 0.361689 Cd\n0.550256 0.631958 0.638311 Cd\n0.633133 0.065382 0.403619 As\n0.133133 0.434617 0.596381 As\n0.366867 0.565382 0.096381 As\n0.866868 0.934617 0.903619 As\n0.366867 0.934617 0.596381 As\n0.866868 0.565382 0.403619 As\n0.633133 0.434617 0.903619 As\n0.133133 0.065382 0.096381 As\n",
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"volume": 394.2257574151301,
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"formula_full": "Cd8 As8",
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"spacegroup": 61
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{
"id": "jvasp-37412",
"created_at": "2022-09-04T14:37:58.999644Z",
"updated_at": "2022-09-04T14:37:58.999670Z",
"structure_string": "Tb1 Lu1 Hg2\n1.0\n-0.000000 3.666211 3.666211\n3.666211 -0.000000 3.666211\n3.666211 3.666211 0.000000\nTb Lu Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Tb\n0.250001 0.250001 0.250001 Lu\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
"nsites": 4,
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"elements": [
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"Lu",
"Hg"
],
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"density_atomic": 0.040586128615039095,
"volume": 98.55584004919871,
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"formula_full": "Tb1 Lu1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-98577",
"created_at": "2022-09-04T14:36:11.626287Z",
"updated_at": "2022-09-04T14:36:11.626308Z",
"structure_string": "Nd12 Se4 Br4 N8\n1.0\n4.107489 0.000000 0.000000\n-0.000000 12.647301 0.000000\n0.000000 0.000000 13.280070\nNd Se Br N\n12 4 4 8\ndirect\n0.250000 0.889893 0.410918 Nd\n0.750000 0.384727 0.477716 Nd\n0.250000 0.615273 0.522284 Nd\n0.750000 0.844789 0.802111 Nd\n0.750000 0.389893 0.089082 Nd\n0.250000 0.155211 0.197889 Nd\n0.250000 0.344789 0.697889 Nd\n0.750000 0.115273 0.977716 Nd\n0.750000 0.110107 0.589082 Nd\n0.250000 0.610107 0.910918 Nd\n0.750000 0.655211 0.302111 Nd\n0.250000 0.884727 0.022284 Nd\n0.250000 0.353086 0.934948 Se\n0.750000 0.853086 0.565052 Se\n0.250000 0.146914 0.434948 Se\n0.750000 0.646914 0.065052 Se\n0.250000 0.441073 0.256890 Br\n0.750000 0.941073 0.243110 Br\n0.750000 0.558927 0.743110 Br\n0.250000 0.058927 0.756890 Br\n0.750000 0.933247 0.947079 N\n0.250000 0.433247 0.552921 N\n0.750000 0.227823 0.143041 N\n0.250000 0.772177 0.856959 N\n0.250000 0.066753 0.052921 N\n0.750000 0.272177 0.643041 N\n0.250000 0.727823 0.356959 N\n0.750000 0.566753 0.447079 N\n",
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],
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"volume": 689.8817049153515,
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"formula_full": "Nd12 Se4 Br4 N8",
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{
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"created_at": "2022-09-04T14:38:50.534965Z",
"updated_at": "2022-09-04T14:38:50.534995Z",
"structure_string": "Nb1 I1 O1\n1.0\n5.544962 -0.119174 0.000000\n0.084339 3.906672 0.000000\n0.000000 0.000000 3.410550\nNb I O\n1 1 1\ndirect\n-0.047756 -0.097146 0.000000 Nb\n0.452245 -0.096615 0.000000 I\n-0.047747 0.402949 0.000000 O\n",
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},
{
"id": "jvasp-15940",
"created_at": "2022-09-04T14:37:04.860590Z",
"updated_at": "2022-09-04T14:37:04.860617Z",
"structure_string": "Na1 Mn1 Se2\n1.0\n1.995450 -3.456220 -0.000000\n1.995450 3.456220 0.000000\n0.000000 0.000000 7.144509\nNa Mn Se\n1 1 2\ndirect\n0.666667 0.333333 0.229560 Na\n0.000000 0.000000 0.665275 Mn\n0.000000 0.000000 0.984792 Se\n0.333333 0.666667 0.519473 Se\n",
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"formula_full": "Na1 Mn1 Se2",
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},
{
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"created_at": "2022-09-04T14:36:31.903196Z",
"updated_at": "2022-09-04T14:36:31.903217Z",
"structure_string": "Na1 Mn1 Se2\n1.0\n1.995450 -3.456220 -0.000000\n1.995450 3.456220 0.000000\n0.000000 0.000000 7.144509\nNa Mn Se\n1 1 2\ndirect\n0.666667 0.333333 0.229560 Na\n0.000000 0.000000 0.665275 Mn\n0.000000 0.000000 0.984792 Se\n0.333333 0.666667 0.519473 Se\n",
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},
{
"id": "jvasp-39514",
"created_at": "2022-09-04T14:37:53.969457Z",
"updated_at": "2022-09-04T14:37:53.969476Z",
"structure_string": "Ca1 Cd1 Si1\n1.0\n4.079403 -0.000002 2.355242\n1.359801 3.846096 2.355239\n-0.000002 -0.000004 4.710486\nCa Cd Si\n1 1 1\ndirect\n0.499999 0.500001 0.500000 Ca\n0.250000 0.250001 0.250000 Cd\n0.000000 0.000000 0.000000 Si\n",
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{
"id": "jvasp-9592",
"created_at": "2022-09-04T14:37:32.674309Z",
"updated_at": "2022-09-04T14:37:32.674337Z",
"structure_string": "Tm4 Cd2 S8\n1.0\n6.817070 -0.000000 3.935837\n2.272357 6.427195 3.935837\n-0.000000 -0.000000 7.871675\nTm Cd S\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875001 0.875000 Cd\n0.741945 0.741946 0.741945 S\n0.258055 0.258055 0.725834 S\n0.258055 0.725835 0.258055 S\n0.725835 0.258055 0.258055 S\n0.741945 0.274166 0.741945 S\n0.274166 0.741946 0.741945 S\n0.258055 0.258055 0.258055 S\n0.741945 0.741946 0.274165 S\n",
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"formula_full": "Tm4 Cd2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
}
]
}