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{
"id": "jvasp-16722",
"created_at": "2022-09-04T14:38:27.073508Z",
"updated_at": "2022-09-04T14:38:27.073526Z",
"structure_string": "Er1 Cr2 Si2\n1.0\n3.622319 0.000000 -1.246068\n-0.428644 3.596868 -1.246068\n0.035445 0.039920 5.991112\nEr Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.750000 0.500000 Cr\n0.750000 0.250000 0.500000 Cr\n0.614543 0.614543 0.229085 Si\n0.385457 0.385458 0.770914 Si\n",
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{
"id": "jvasp-16254",
"created_at": "2022-09-04T14:38:27.136941Z",
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"structure_string": "Er2 Al1 Si2\n1.0\n3.777119 0.000000 1.475327\n1.170850 4.775646 2.575138\n0.008658 0.011769 5.550569\nEr Al Si\n2 1 2\ndirect\n0.788292 0.711709 0.711709 Er\n0.211709 0.288292 0.288292 Er\n0.000000 0.000000 0.000000 Al\n0.500000 0.290060 0.709940 Si\n0.500000 0.709941 0.290060 Si\n",
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{
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"updated_at": "2022-09-04T14:38:19.636657Z",
"structure_string": "Dy4 Fe2 Si4\n1.0\n5.017404 0.003311 2.570869\n3.318232 3.763468 2.570869\n0.011373 0.005139 9.974980\nDy Fe Si\n4 2 4\ndirect\n0.001890 0.001891 0.327991 Dy\n-0.001891 -0.001890 0.672010 Dy\n0.811414 0.811416 0.107121 Dy\n0.188584 0.188585 0.892880 Dy\n0.727375 0.727376 0.623698 Fe\n0.272623 0.272624 0.376302 Fe\n0.657454 0.657455 0.434408 Si\n0.342544 0.342545 0.565592 Si\n0.500423 0.500424 0.127559 Si\n0.499575 0.499577 0.872442 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.715345826053662,
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"volume": 188.11396328567326,
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"formula_full": "Dy4 Fe2 Si4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-109100",
"created_at": "2022-09-04T14:38:16.069891Z",
"updated_at": "2022-09-04T14:38:16.069917Z",
"structure_string": "La4 Ru4 I2\n1.0\n4.332507 -0.000000 0.000000\n-2.166253 3.752061 0.000000\n-0.000000 -0.000000 17.791918\nLa Ru I\n4 4 2\ndirect\n0.000000 0.000000 0.106133 La\n0.000000 0.000000 0.893867 La\n0.000000 0.000000 0.606133 La\n0.000000 0.000000 0.393867 La\n0.333334 0.666666 0.502954 Ru\n0.666667 0.333333 0.497047 Ru\n0.666667 0.333333 0.002953 Ru\n0.333334 0.666666 0.997047 Ru\n0.333334 0.666666 0.250000 I\n0.666667 0.333333 0.750000 I\n",
"nsites": 10,
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"elements": [
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"Ru",
"I"
],
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"density": 6.968389044228208,
"density_atomic": 0.03457546807507756,
"volume": 289.2224041128203,
"volume_molar": 17.41738028513007,
"formula_full": "La4 Ru4 I2",
"formula_reduced": "La2Ru2I",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.5125894550000005,
"spacegroup": 194
},
{
"id": "jvasp-109421",
"created_at": "2022-09-04T14:38:27.161751Z",
"updated_at": "2022-09-04T14:38:27.161782Z",
"structure_string": "Zn2 Cd1 N2\n1.0\n3.454708 0.000008 -0.000600\n-1.727799 2.991994 0.000070\n-0.000218 0.000017 6.098929\nZn Cd N\n2 1 2\ndirect\n0.666671 0.333332 0.148584 Zn\n0.333329 0.666655 0.851417 Zn\n0.000000 -0.000003 0.500000 Cd\n0.666577 0.333300 0.765089 N\n0.333423 0.666680 0.234911 N\n",
"nsites": 5,
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"elements": [
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"Cd",
"N"
],
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"density": 7.144641735494929,
"density_atomic": 0.07931289176358496,
"volume": 63.04145377656823,
"volume_molar": 7.59289016715055,
"formula_full": "Zn2 Cd1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-17365",
"created_at": "2022-09-04T14:38:27.391867Z",
"updated_at": "2022-09-04T14:38:27.391899Z",
"structure_string": "Sm1 Co2 Si2\n1.0\n3.689191 -0.000000 -1.368931\n-0.507963 3.654053 -1.368931\n0.001858 0.002134 5.660551\nSm Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.249999 0.500000 Co\n0.250001 0.749999 0.500000 Co\n0.631440 0.631439 0.262879 Si\n0.368561 0.368559 0.737121 Si\n",
"nsites": 5,
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"elements": [
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"density": 7.057308408586942,
"density_atomic": 0.06550623702294474,
"volume": 76.3286097207608,
"volume_molar": 9.193232635070515,
"formula_full": "Sm1 Co2 Si2",
"formula_reduced": "Sm(CoSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-117400",
"created_at": "2022-09-04T14:38:27.306933Z",
"updated_at": "2022-09-04T14:38:27.306959Z",
"structure_string": "Li8 Cr4 O8\n1.0\n2.868380 0.000098 0.000080\n-1.434381 6.913522 -2.432734\n-0.000225 0.163033 10.149526\nLi Cr O\n8 4 8\ndirect\n0.176932 0.353886 0.469170 Li\n0.426931 0.853884 0.719178 Li\n0.676933 0.353889 0.969168 Li\n0.926931 0.853883 0.219175 Li\n0.823068 0.646116 0.530825 Li\n0.073065 0.146110 0.780831 Li\n0.323071 0.646119 0.030824 Li\n0.573064 0.146108 0.280833 Li\n0.250008 0.500005 0.250000 Cr\n-0.000010 -0.000005 0.000000 Cr\n0.750014 0.500007 0.749999 Cr\n0.499987 -0.000008 0.500001 Cr\n0.713502 0.427059 0.359396 O\n0.963517 0.927066 0.609407 O\n0.213500 0.427062 0.859395 O\n0.463520 0.927068 0.109406 O\n0.286478 0.572932 0.640592 O\n0.536497 0.072941 0.890607 O\n0.786483 0.572932 0.140593 O\n0.036495 0.072936 0.390607 O\n",
"nsites": 20,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.2118601533956497,
"density_atomic": 0.09880918762173746,
"volume": 202.41032723155507,
"volume_molar": 6.094717409330428,
"formula_full": "Li8 Cr4 O8",
"formula_reduced": "Li2CrO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.95932288,
"spacegroup": 71
},
{
"id": "jvasp-108034",
"created_at": "2022-09-04T14:38:28.004432Z",
"updated_at": "2022-09-04T14:38:28.004465Z",
"structure_string": "Sm4 Mg2 Pd4\n1.0\n7.683550 -0.000000 0.000000\n0.000000 7.683550 0.000000\n-0.000000 0.000000 3.927372\nSm Mg Pd\n4 2 4\ndirect\n0.669751 0.169751 0.500000 Sm\n0.330249 0.830249 0.500000 Sm\n0.169751 0.330249 0.500000 Sm\n0.830249 0.669751 0.500000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.132040 0.632040 -0.000000 Pd\n0.867960 0.367960 -0.000000 Pd\n0.632040 0.867960 -0.000000 Pd\n0.367960 0.132040 -0.000000 Pd\n",
"nsites": 10,
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"elements": [
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"Mg",
"Pd"
],
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"density": 7.7041813091593445,
"density_atomic": 0.04312946956982886,
"volume": 231.86002748792166,
"volume_molar": 13.962937221497336,
"formula_full": "Sm4 Mg2 Pd4",
"formula_reduced": "Sm2MgPd2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.02316164,
"spacegroup": 127
},
{
"id": "jvasp-16255",
"created_at": "2022-09-04T14:38:29.450021Z",
"updated_at": "2022-09-04T14:38:29.450046Z",
"structure_string": "Tm2 Al1 Si2\n1.0\n3.766376 0.000000 1.468681\n1.183873 4.766424 2.527706\n0.015692 0.028145 5.523460\nTm Al Si\n2 1 2\ndirect\n0.788278 0.711721 0.711722 Tm\n0.211721 0.288279 0.288279 Tm\n0.000000 0.000000 0.000000 Al\n0.500000 0.289953 0.710047 Si\n0.500000 0.710047 0.289953 Si\n",
"nsites": 5,
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"elements": [
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"Al",
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],
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"volume": 98.82909301526111,
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"formula_full": "Tm2 Al1 Si2",
"formula_reduced": "Tm2AlSi2",
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"energy_above_hull": 2.1312657,
"spacegroup": 71
},
{
"id": "jvasp-17503",
"created_at": "2022-09-04T14:38:29.201905Z",
"updated_at": "2022-09-04T14:38:29.201939Z",
"structure_string": "Dy1 Co2 Ge2\n1.0\n3.716264 -0.000000 -1.367219\n-0.503001 3.682065 -1.367219\n0.011441 0.013109 5.765330\nDy Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.749999 0.250000 0.500000 Co\n0.250000 0.750001 0.500000 Co\n0.627978 0.627979 0.255955 Ge\n0.372022 0.372023 0.744045 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.944233322394325,
"density_atomic": 0.06327251134017035,
"volume": 79.02325819056921,
"volume_molar": 9.517783682748615,
"formula_full": "Dy1 Co2 Ge2",
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"energy_above_hull": 1.91802604,
"spacegroup": 139
},
{
"id": "jvasp-17410",
"created_at": "2022-09-04T14:38:28.655201Z",
"updated_at": "2022-09-04T14:38:28.655212Z",
"structure_string": "Np1 Ge2 Rh2\n1.0\n3.851051 -0.000000 -1.454831\n-0.549598 3.811632 -1.454831\n0.069654 0.080417 6.008812\nNp Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.620689 0.620689 0.241379 Ge\n0.379310 0.379311 0.758621 Ge\n0.749999 0.250000 0.500000 Rh\n0.249999 0.750000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.959744231810133,
"density_atomic": 0.05611471904889486,
"volume": 89.10318156709138,
"volume_molar": 10.731838031217235,
"formula_full": "Np1 Ge2 Rh2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-16724",
"created_at": "2022-09-04T14:38:29.214575Z",
"updated_at": "2022-09-04T14:38:29.214602Z",
"structure_string": "Lu1 Cr2 Si2\n1.0\n3.600360 -0.000000 -1.234107\n-0.423019 3.575423 -1.234107\n0.032657 0.036748 5.964137\nLu Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.250000 0.750000 0.500000 Cr\n0.750000 0.250000 0.500000 Cr\n0.613390 0.613390 0.226780 Si\n0.386610 0.386610 0.773220 Si\n",
"nsites": 5,
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"formula_full": "Lu1 Cr2 Si2",
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}
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}