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{
"id": "jvasp-105458",
"created_at": "2022-09-04T14:36:58.529703Z",
"updated_at": "2022-09-04T14:36:58.529725Z",
"structure_string": "La1 Zn1 Ag1 As2\n1.0\n4.369068 0.000000 0.000000\n-2.184534 3.783724 0.000000\n-0.000000 -0.000000 7.010265\nLa Zn Ag As\n1 1 1 2\ndirect\n0.333334 0.666666 0.987299 La\n0.000000 0.000000 0.376288 Zn\n0.666667 0.333333 0.638575 Ag\n0.666667 0.333333 0.247931 As\n0.000000 0.000000 0.749908 As\n",
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{
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"structure_string": "Bi1 Pb1 Br1 O2\n1.0\n3.826635 -0.016754 -5.994334\n-0.340298 3.811511 -5.994334\n0.015393 0.016754 7.111606\nBi Pb Br O\n1 1 1 2\ndirect\n0.342098 0.342098 0.000001 Bi\n0.653058 0.653058 0.000002 Pb\n0.991244 0.991244 0.000003 Br\n0.756801 0.256801 0.500002 O\n0.256800 0.756800 0.500000 O\n",
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{
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"structure_string": "U1 Cu1 Ni1 Ge2\n1.0\n3.793877 0.009346 -4.369825\n-0.522358 3.757757 -4.369825\n-0.008116 -0.009346 5.786952\nU Cu Ni Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.249999 0.750000 0.499999 Cu\n0.750000 0.250001 0.499999 Ni\n0.622736 0.622737 0.000000 Ge\n0.377265 0.377265 0.000000 Ge\n",
"nsites": 5,
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{
"id": "jvasp-100556",
"created_at": "2022-09-04T14:36:53.584879Z",
"updated_at": "2022-09-04T14:36:53.584907Z",
"structure_string": "La1 Mn1 Fe1 Ge2\n1.0\n3.863569 0.007034 -4.704889\n-0.489711 3.832414 -4.704889\n-0.006181 -0.007034 6.087948\nLa Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Fe\n0.630961 0.630959 -0.000001 Ge\n0.369040 0.369039 -0.000001 Ge\n",
"nsites": 5,
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"elements": [
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"density": 7.294743859804608,
"density_atomic": 0.05561199523343059,
"volume": 89.90866051492252,
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"formula_full": "La1 Mn1 Fe1 Ge2",
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"spacegroup": 119
},
{
"id": "jvasp-105340",
"created_at": "2022-09-04T14:36:59.216860Z",
"updated_at": "2022-09-04T14:36:59.216890Z",
"structure_string": "Yb1 Zn1 Cu1 As2\n1.0\n4.089181 0.000000 0.000000\n-2.044591 3.541334 0.000000\n-0.000000 -0.000000 6.888980\nYb Zn Cu As\n1 1 1 2\ndirect\n0.333333 0.666666 0.994625 Yb\n0.000000 0.000000 0.373367 Zn\n0.666666 0.333333 0.637302 Cu\n0.666666 0.333333 0.255205 As\n0.000000 0.000000 0.739502 As\n",
"nsites": 5,
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"elements": [
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"volume": 99.76039204553646,
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"formula_full": "Yb1 Zn1 Cu1 As2",
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"spacegroup": 156
},
{
"id": "jvasp-100427",
"created_at": "2022-09-04T14:36:47.943911Z",
"updated_at": "2022-09-04T14:36:47.943928Z",
"structure_string": "Bi1 Pb1 I1 O2\n1.0\n3.904522 -0.006344 -6.373370\n-0.315814 3.891734 -6.373370\n0.005860 0.006344 7.474296\nBi Pb I O\n1 1 1 2\ndirect\n0.335408 0.335408 0.000000 Bi\n0.660194 0.660193 0.000000 Pb\n0.991561 0.991560 0.000000 I\n0.756418 0.256418 0.500000 O\n0.256419 0.756417 0.500000 O\n",
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"spacegroup": 107
},
{
"id": "jvasp-107272",
"created_at": "2022-09-04T14:36:58.274381Z",
"updated_at": "2022-09-04T14:36:58.274391Z",
"structure_string": "Y1 Cu1 Si2 Ni1\n1.0\n3.708121 -0.015223 -4.212725\n-0.539519 3.668694 -4.212725\n0.013203 0.015223 5.612223\nY Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.249999 0.749999 0.499998 Cu\n0.622321 0.622321 -0.000002 Si\n0.377678 0.377678 -0.000001 Si\n0.749999 0.250000 0.499998 Ni\n",
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"elements": [
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],
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"volume": 76.77967474610017,
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"formula_full": "Y1 Cu1 Si2 Ni1",
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"spacegroup": 119
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{
"id": "jvasp-104636",
"created_at": "2022-09-04T14:36:52.607337Z",
"updated_at": "2022-09-04T14:36:52.607363Z",
"structure_string": "Er2 P2 Ru4 C2\n1.0\n5.857118 -0.008613 0.000000\n-4.654732 3.555190 0.000000\n-0.000000 -0.000000 7.034520\nEr P Ru C\n2 2 4 2\ndirect\n0.542728 0.457273 0.250000 Er\n0.457273 0.542728 0.750000 Er\n0.267732 0.732268 0.250000 P\n0.732269 0.267732 0.750000 P\n0.835398 0.164604 0.052463 Ru\n0.164603 0.835397 0.947537 Ru\n0.164603 0.835397 0.552463 Ru\n0.835398 0.164604 0.447537 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Ru",
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],
"chemical_system": "C-Er-P-Ru",
"density": 9.367766048101819,
"density_atomic": 0.06839993715353403,
"volume": 146.1989647381325,
"volume_molar": 8.804307446193105,
"formula_full": "Er2 P2 Ru4 C2",
"formula_reduced": "ErPRu2C",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
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{
"id": "jvasp-104901",
"created_at": "2022-09-04T14:36:46.457463Z",
"updated_at": "2022-09-04T14:36:46.457490Z",
"structure_string": "Tm2 Mn4 Si2 C2\n1.0\n5.566879 -0.000249 0.000000\n-4.369823 3.448883 0.000000\n-0.000000 -0.000000 6.937385\nTm Mn Si C\n2 4 2 2\ndirect\n0.542661 0.457338 0.250000 Tm\n0.457339 0.542661 0.750001 Tm\n0.831742 0.168258 0.060979 Mn\n0.168258 0.831741 0.939022 Mn\n0.168258 0.831741 0.560979 Mn\n0.831742 0.168258 0.439022 Mn\n0.263941 0.736059 0.250000 Si\n0.736059 0.263941 0.750001 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"C"
],
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"density": 7.95208543457558,
"density_atomic": 0.07508247376442498,
"volume": 133.18687436132566,
"volume_molar": 8.020701047883383,
"formula_full": "Tm2 Mn4 Si2 C2",
"formula_reduced": "TmMn2SiC",
"formula_anonymous": "ABCD2",
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},
{
"id": "jvasp-103643",
"created_at": "2022-09-04T14:36:51.645541Z",
"updated_at": "2022-09-04T14:36:51.645565Z",
"structure_string": "Sm2 Mn4 Si2 C2\n1.0\n5.633934 0.010103 0.000000\n-4.359719 3.568496 0.000000\n0.000000 0.000000 7.001528\nSm Mn Si C\n2 4 2 2\ndirect\n0.546126 0.453874 0.250000 Sm\n0.453874 0.546126 0.750000 Sm\n0.831780 0.168218 0.063267 Mn\n0.168219 0.831782 0.936734 Mn\n0.168219 0.831782 0.563267 Mn\n0.831780 0.168218 0.436734 Mn\n0.266835 0.733166 0.250000 Si\n0.733164 0.266834 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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],
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"density": 7.0703496217699655,
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"volume": 141.07180753010465,
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"formula_full": "Sm2 Mn4 Si2 C2",
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"formula_anonymous": "ABCD2",
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},
{
"id": "jvasp-103111",
"created_at": "2022-09-04T14:36:41.070242Z",
"updated_at": "2022-09-04T14:36:41.070277Z",
"structure_string": "Ce1 Mn1 Cr1 Si2\n1.0\n3.761351 -0.000000 1.368039\n-0.497568 3.728296 1.368039\n-0.009936 -0.011350 5.882159\nCe Mn Cr Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249999 0.750001 0.500000 Mn\n0.749999 0.250000 0.500000 Cr\n0.377534 0.377535 0.244931 Si\n0.622464 0.622466 0.755070 Si\n",
"nsites": 5,
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"volume": 82.60485170893435,
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"spacegroup": 119
},
{
"id": "jvasp-102203",
"created_at": "2022-09-04T14:36:33.259828Z",
"updated_at": "2022-09-04T14:36:33.259846Z",
"structure_string": "K1 Zn1 Cu1 Te2\n1.0\n4.113090 -0.004160 -6.916930\n-0.314299 4.101066 -6.916930\n0.003858 0.004160 8.047447\nK Zn Cu Te\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500001 Zn\n0.250000 0.750001 0.500001 Cu\n0.637885 0.637885 0.000001 Te\n0.362115 0.362116 0.000000 Te\n",
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]
}