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{
"id": "jvasp-17220",
"created_at": "2022-09-04T14:37:44.173179Z",
"updated_at": "2022-09-04T14:37:44.173199Z",
"structure_string": "Yb1 Mn2 Si2\n1.0\n3.708963 0.000000 -1.296548\n-0.453236 3.681167 -1.296548\n-0.030298 -0.034257 5.866614\nYb Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.249999 0.750000 0.499999 Mn\n0.749999 0.250000 0.499999 Mn\n0.623433 0.623434 0.246867 Si\n0.376565 0.376566 0.753131 Si\n",
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{
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"created_at": "2022-09-04T14:37:38.129658Z",
"updated_at": "2022-09-04T14:37:38.129678Z",
"structure_string": "Sm1 Si2 Ag2\n1.0\n3.963005 0.000000 -1.439909\n-0.523173 3.928320 -1.439909\n-0.015103 -0.017247 6.132000\nSm Si Ag\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.608236 0.608234 0.216470 Si\n0.391767 0.391765 0.783530 Si\n0.250001 0.750000 0.500000 Ag\n0.750001 0.250000 0.500000 Ag\n",
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"volume": 95.26584124568788,
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"formula_full": "Sm1 Si2 Ag2",
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{
"id": "jvasp-5335",
"created_at": "2022-09-04T14:37:40.954296Z",
"updated_at": "2022-09-04T14:37:40.954315Z",
"structure_string": "Nb2 Se4 Cl4\n1.0\n6.390026 0.004031 -0.017136\n3.193243 5.771001 -0.083699\n2.701606 1.878949 6.519646\nNb Se Cl\n2 4 4\ndirect\n0.871440 0.258677 0.000107 Nb\n0.128560 0.741323 -0.000108 Nb\n0.913549 0.894898 0.335948 Se\n0.086451 0.105102 0.664052 Se\n0.730799 0.046557 0.853073 Se\n0.269202 0.953443 0.146926 Se\n0.839367 0.513656 0.218271 Cl\n0.160634 0.486344 0.781728 Cl\n0.422762 0.353019 0.219448 Cl\n0.577239 0.646981 0.780552 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Se",
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"chemical_system": "Cl-Nb-Se",
"density": 4.42426929983008,
"density_atomic": 0.0414064205985901,
"volume": 241.50843891926516,
"volume_molar": 14.54397813899677,
"formula_full": "Nb2 Se4 Cl4",
"formula_reduced": "Nb(SeCl)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 2
},
{
"id": "jvasp-40957",
"created_at": "2022-09-04T14:37:43.198864Z",
"updated_at": "2022-09-04T14:37:43.198890Z",
"structure_string": "Ho4 Mg2 Ge4\n1.0\n7.211632 0.000000 0.000000\n0.000000 7.211632 -0.000000\n0.000000 -0.000000 4.214007\nHo Mg Ge\n4 2 4\ndirect\n0.177122 0.322878 0.500000 Ho\n0.322878 0.822878 0.500000 Ho\n0.677122 0.177122 0.500000 Ho\n0.822878 0.677122 0.500000 Ho\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.124754 0.624754 0.000000 Ge\n0.375245 0.124754 0.000000 Ge\n0.624754 0.875245 0.000000 Ge\n0.875245 0.375245 0.000000 Ge\n",
"nsites": 10,
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"elements": [
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"Ge"
],
"chemical_system": "Ge-Ho-Mg",
"density": 7.568415254402314,
"density_atomic": 0.04562865140627991,
"volume": 219.16054259328143,
"volume_molar": 13.198156365347161,
"formula_full": "Ho4 Mg2 Ge4",
"formula_reduced": "Ho2MgGe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.5998784166666664,
"spacegroup": 127
},
{
"id": "jvasp-39710",
"created_at": "2022-09-04T14:37:39.366671Z",
"updated_at": "2022-09-04T14:37:39.366699Z",
"structure_string": "Y4 Mg2 Ge4\n1.0\n7.261402 0.000000 -0.000000\n0.000000 7.261402 0.000000\n0.000000 -0.000000 4.238309\nY Mg Ge\n4 2 4\ndirect\n0.177385 0.322614 0.500000 Y\n0.322614 0.822614 0.500000 Y\n0.677385 0.177385 0.500000 Y\n0.822614 0.677385 0.500000 Y\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.124140 0.624140 0.000000 Ge\n0.375860 0.124140 0.000000 Ge\n0.624140 0.875859 0.000000 Ge\n0.875859 0.375860 0.000000 Ge\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ge-Mg-Y",
"density": 5.162632421094151,
"density_atomic": 0.0447472574476278,
"volume": 223.4773832050825,
"volume_molar": 13.458122583374667,
"formula_full": "Y4 Mg2 Ge4",
"formula_reduced": "Y2MgGe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.23419037,
"spacegroup": 127
},
{
"id": "jvasp-16274",
"created_at": "2022-09-04T14:37:41.368869Z",
"updated_at": "2022-09-04T14:37:41.368899Z",
"structure_string": "Yb1 Si2 Rh2\n1.0\n3.835644 0.000000 -1.447395\n-0.546180 3.796558 -1.447395\n-0.026972 -0.031130 5.734515\nYb Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.625204 0.625205 0.250410 Si\n0.374796 0.374796 0.749590 Si\n0.749999 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
"Yb",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Yb",
"density": 8.686336025574075,
"density_atomic": 0.06012378483472488,
"volume": 83.16176391330936,
"volume_molar": 10.016236962716748,
"formula_full": "Yb1 Si2 Rh2",
"formula_reduced": "Yb(SiRh)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.1966307800000004,
"spacegroup": 139
},
{
"id": "jvasp-56265",
"created_at": "2022-09-04T14:37:39.550907Z",
"updated_at": "2022-09-04T14:37:39.550935Z",
"structure_string": "Pr1 Ge2 Ru2\n1.0\n4.010901 -0.000000 -1.569964\n-0.614522 3.963544 -1.569964\n-0.001788 -0.002087 5.903880\nPr Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.366445 0.366444 0.732890 Ge\n0.633555 0.633554 0.267111 Ge\n0.750000 0.249999 0.500000 Ru\n0.250000 0.749999 0.500000 Ru\n",
"nsites": 5,
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"Ru"
],
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"density": 8.642092130079087,
"density_atomic": 0.05328788497457573,
"volume": 93.82995782973106,
"volume_molar": 11.301144271110092,
"formula_full": "Pr1 Ge2 Ru2",
"formula_reduced": "Pr(GeRu)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-59642",
"created_at": "2022-09-04T14:37:43.068459Z",
"updated_at": "2022-09-04T14:37:43.068483Z",
"structure_string": "Fe2 B4 Mo4\n1.0\n6.386145 -0.000000 -0.000000\n0.000000 6.386145 -0.000000\n0.000000 0.000000 2.824274\nFe B Mo\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.342804 0.842802 0.499999 B\n0.657197 0.157196 0.499999 B\n0.842802 0.657197 0.499999 B\n0.157196 0.342804 0.499999 B\n0.642740 0.857258 0.000000 Mo\n0.357259 0.142741 0.000000 Mo\n0.857258 0.357259 0.000000 Mo\n0.142741 0.642740 0.000000 Mo\n",
"nsites": 10,
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"elements": [
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"B",
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],
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"density": 7.766169367668138,
"density_atomic": 0.0868191684226297,
"volume": 115.18193714227591,
"volume_molar": 6.936418384802578,
"formula_full": "Fe2 B4 Mo4",
"formula_reduced": "Fe(BMo)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-16744",
"created_at": "2022-09-04T14:37:43.928853Z",
"updated_at": "2022-09-04T14:37:43.928872Z",
"structure_string": "Ca1 Zn2 Si2\n1.0\n3.992286 0.000000 -1.465307\n-0.537817 3.955895 -1.465307\n-0.090993 -0.104202 5.923311\nCa Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750001 0.250000 0.500000 Zn\n0.250000 0.749999 0.499999 Zn\n0.615374 0.615373 0.230748 Si\n0.384627 0.384626 0.769251 Si\n",
"nsites": 5,
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"elements": [
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"Zn",
"Si"
],
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"density": 4.083845213877844,
"density_atomic": 0.054154700437588174,
"volume": 92.32808896731623,
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"formula_full": "Ca1 Zn2 Si2",
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"spacegroup": 139
},
{
"id": "jvasp-56275",
"created_at": "2022-09-04T14:37:50.225244Z",
"updated_at": "2022-09-04T14:37:50.225266Z",
"structure_string": "Sm1 Al2 Zn2\n1.0\n3.917376 -0.000919 -1.388745\n-0.493279 3.886192 -1.388741\n0.003832 0.004354 6.229767\nSm Al Zn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250042 0.749957 0.500000 Al\n0.749958 0.250041 0.500000 Al\n0.610110 0.610108 0.220321 Zn\n0.389890 0.389890 0.779679 Zn\n",
"nsites": 5,
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"elements": [
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"Zn"
],
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"density": 5.865183067270313,
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"volume": 94.88448103496478,
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"formula_full": "Sm1 Al2 Zn2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-10225",
"created_at": "2022-09-04T14:37:34.253063Z",
"updated_at": "2022-09-04T14:37:34.253091Z",
"structure_string": "K4 Si2 P4\n1.0\n5.667968 0.000000 -2.364873\n-1.233026 6.027516 -2.955232\n-0.020039 0.017951 7.926708\nK Si P\n4 2 4\ndirect\n0.146397 0.987795 0.292794 K\n0.853603 0.012206 0.707207 K\n0.353602 0.695001 0.707207 K\n0.646397 0.305000 0.292794 K\n0.750000 0.500000 0.000001 Si\n0.250000 0.500000 0.000000 Si\n0.597837 0.765276 0.195676 P\n0.902162 0.569600 0.804326 P\n0.097837 0.430400 0.195675 P\n0.402162 0.234725 0.804325 P\n",
"nsites": 10,
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],
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"density": 2.0625994347282224,
"density_atomic": 0.03691758869924809,
"volume": 270.8735958208363,
"volume_molar": 16.31238922200424,
"formula_full": "K4 Si2 P4",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.42842912,
"spacegroup": 72
},
{
"id": "jvasp-26400",
"created_at": "2022-09-04T14:37:43.923524Z",
"updated_at": "2022-09-04T14:37:43.923542Z",
"structure_string": "Bi2 Se1 O2\n1.0\n3.752769 -0.000000 -1.140766\n-0.346769 3.736714 -1.140766\n0.008476 0.009299 6.770997\nBi Se O\n2 1 2\ndirect\n0.353396 0.353395 0.706791 Bi\n0.646605 0.646604 0.293208 Bi\n0.000000 0.000000 0.000000 Se\n0.750001 0.250000 0.500000 O\n0.250000 0.749999 0.500000 O\n",
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"elements": [
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"volume": 95.0294751695698,
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"formula_full": "Bi2 Se1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
}
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}