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{
"id": "jvasp-15364",
"created_at": "2022-09-04T14:36:42.254413Z",
"updated_at": "2022-09-04T14:36:42.254431Z",
"structure_string": "Dy1 Ge2 Rh2\n1.0\n3.876428 -0.000000 -1.438157\n-0.533557 3.839533 -1.438157\n-0.002354 -0.002704 5.937023\nDy Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.621158 0.621157 0.242315 Ge\n0.378843 0.378843 0.757684 Ge\n0.250000 0.750000 0.499999 Rh\n0.750001 0.250000 0.499999 Rh\n",
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{
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"created_at": "2022-09-04T14:37:03.714525Z",
"updated_at": "2022-09-04T14:37:03.714564Z",
"structure_string": "Li2 Ce1 N2\n1.0\n1.786972 -3.095125 -0.000000\n1.786972 3.095125 0.000000\n0.000000 0.000000 5.436521\nLi Ce N\n2 1 2\ndirect\n0.666667 0.333332 0.603631 Li\n0.333332 0.666667 0.396369 Li\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333332 0.229149 N\n0.333332 0.666667 0.770851 N\n",
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"elements": [
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"formula_full": "Li2 Ce1 N2",
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{
"id": "jvasp-8274",
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"updated_at": "2022-09-04T14:37:04.478281Z",
"structure_string": "Mg1 Cr2 N2\n1.0\n3.694593 0.000000 0.000000\n0.000000 3.694531 0.000000\n0.000000 0.000000 5.403786\nMg Cr N\n1 2 2\ndirect\n0.000000 0.000000 0.249998 Mg\n0.500000 0.500000 0.998088 Cr\n0.500000 0.500000 0.501915 Cr\n0.500000 0.000000 0.474465 N\n0.000000 0.500000 0.025536 N\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Cr-Mg-N",
"density": 3.518953011425141,
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"volume": 73.76053530154037,
"volume_molar": 8.883926522376504,
"formula_full": "Mg1 Cr2 N2",
"formula_reduced": "Mg(CrN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.062542069999999,
"spacegroup": 115
},
{
"id": "jvasp-15574",
"created_at": "2022-09-04T14:37:03.724782Z",
"updated_at": "2022-09-04T14:37:03.724804Z",
"structure_string": "Tb1 Si2 Os2\n1.0\n3.912933 -0.000000 -1.530808\n-0.598879 3.866832 -1.530808\n-0.036309 -0.042366 5.673560\nTb Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.628444 0.628444 0.256887 Si\n0.371555 0.371555 0.743112 Si\n0.249999 0.749999 0.499999 Os\n0.749999 0.249999 0.499999 Os\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Si",
"Os"
],
"chemical_system": "Os-Si-Tb",
"density": 11.588677441725165,
"density_atomic": 0.058591136506581716,
"volume": 85.33713967876925,
"volume_molar": 10.278245344026592,
"formula_full": "Tb1 Si2 Os2",
"formula_reduced": "Tb(SiOs)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.04277512,
"spacegroup": 139
},
{
"id": "jvasp-2838",
"created_at": "2022-09-04T14:36:57.781458Z",
"updated_at": "2022-09-04T14:36:57.781479Z",
"structure_string": "K2 Pt1 Se2\n1.0\n3.624040 -0.000000 1.116782\n1.335964 5.853248 2.103228\n0.023756 0.019423 6.361442\nK Pt Se\n2 1 2\ndirect\n0.200316 0.299684 0.299684 K\n0.799684 0.700316 0.700316 K\n0.000000 0.000000 0.000000 Pt\n0.499999 0.775069 0.224931 Se\n0.500001 0.224930 0.775069 Se\n",
"nsites": 5,
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"elements": [
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"Se"
],
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"density": 5.317002386822863,
"density_atomic": 0.03712858563481659,
"volume": 134.6671281577543,
"volume_molar": 16.219688030219114,
"formula_full": "K2 Pt1 Se2",
"formula_reduced": "K2PtSe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.5603788266666665,
"spacegroup": 71
},
{
"id": "jvasp-4050",
"created_at": "2022-09-04T14:37:04.185098Z",
"updated_at": "2022-09-04T14:37:04.185125Z",
"structure_string": "Ca1 Mg2 Bi2\n1.0\n2.384272 -4.129680 0.000000\n2.384272 4.129680 0.000000\n0.000000 0.000000 7.698576\nCa Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.628554 Mg\n0.333333 0.666667 0.371447 Mg\n0.333333 0.666667 0.761603 Bi\n0.666667 0.333333 0.238397 Bi\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Mg",
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],
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"density": 5.5493679252084815,
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"volume": 151.60467584502484,
"volume_molar": 18.259693956258232,
"formula_full": "Ca1 Mg2 Bi2",
"formula_reduced": "Ca(MgBi)2",
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"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-15300",
"created_at": "2022-09-04T14:36:58.921803Z",
"updated_at": "2022-09-04T14:36:58.921823Z",
"structure_string": "Nd1 Si2 Ni2\n1.0\n3.800371 0.000000 -1.468783\n-0.567661 3.757737 -1.468783\n-0.015854 -0.018429 5.609964\nNd Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.630790 0.630790 0.261581 Si\n0.369211 0.369211 0.738420 Si\n0.750000 0.250000 0.500000 Ni\n0.250001 0.750001 0.500001 Ni\n",
"nsites": 5,
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],
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"density": 6.603998801534447,
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"volume": 79.9090065151209,
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"formula_full": "Nd1 Si2 Ni2",
"formula_reduced": "Nd(SiNi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15760",
"created_at": "2022-09-04T14:37:04.176925Z",
"updated_at": "2022-09-04T14:37:04.176949Z",
"structure_string": "Lu1 Al2 Ge2\n1.0\n2.135577 -3.698927 0.000000\n2.135577 3.698927 -0.000000\n0.000000 0.000000 6.455054\nLu Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666668 0.333334 0.649712 Al\n0.333334 0.666668 0.350287 Al\n0.666668 0.333334 0.250407 Ge\n0.333334 0.666668 0.749592 Ge\n",
"nsites": 5,
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"elements": [
"Lu",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Lu",
"density": 6.093175754878255,
"density_atomic": 0.049028559517339414,
"volume": 101.98137675718787,
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"formula_full": "Lu1 Al2 Ge2",
"formula_reduced": "Lu(AlGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.2639686499999998,
"spacegroup": 164
},
{
"id": "jvasp-15387",
"created_at": "2022-09-04T14:36:59.092107Z",
"updated_at": "2022-09-04T14:36:59.092128Z",
"structure_string": "Th1 Mn2 Si2\n1.0\n3.768033 -0.000000 -1.350943\n-0.484350 3.736774 -1.350943\n-0.000251 -0.000286 5.929646\nTh Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Mn\n0.374485 0.374484 0.748971 Si\n0.625514 0.625514 0.251030 Si\n",
"nsites": 5,
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"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mn-Si-Th",
"density": 7.9177159139382685,
"density_atomic": 0.059888694350826756,
"volume": 83.48821182692849,
"volume_molar": 10.055555268449202,
"formula_full": "Th1 Mn2 Si2",
"formula_reduced": "Th(MnSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.750737456551724,
"spacegroup": 139
},
{
"id": "jvasp-15712",
"created_at": "2022-09-04T14:36:59.104554Z",
"updated_at": "2022-09-04T14:36:59.104584Z",
"structure_string": "Ba1 Sb2 Pd2\n1.0\n4.433321 0.000000 -1.780833\n-0.715348 4.375227 -1.780833\n0.047436 0.055822 6.526806\nBa Sb Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.635855 0.635856 0.271712 Sb\n0.364145 0.364144 0.728290 Sb\n0.750000 0.250000 0.500001 Pd\n0.250000 0.750000 0.500001 Pd\n",
"nsites": 5,
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"elements": [
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],
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"volume": 127.48048487501573,
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"formula_full": "Ba1 Sb2 Pd2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-7947",
"created_at": "2022-09-04T14:36:59.459011Z",
"updated_at": "2022-09-04T14:36:59.459022Z",
"structure_string": "Ce1 Ge2 Pt2\n1.0\n4.099122 -0.000000 -1.669033\n-0.679577 4.042397 -1.669033\n0.000400 0.000474 5.869192\nCe Ge Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.625188 0.625189 0.250378 Ge\n0.374811 0.374811 0.749622 Ge\n0.249999 0.750000 0.500000 Pt\n0.749999 0.250000 0.500000 Pt\n",
"nsites": 5,
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"elements": [
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"density": 11.533962610193404,
"density_atomic": 0.05140826508159499,
"volume": 97.26062515558579,
"volume_molar": 11.71434350185069,
"formula_full": "Ce1 Ge2 Pt2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.76846204,
"spacegroup": 139
},
{
"id": "jvasp-107379",
"created_at": "2022-09-04T14:36:59.141571Z",
"updated_at": "2022-09-04T14:36:59.141592Z",
"structure_string": "Ca2 Cd1 N2\n1.0\n3.454387 -0.000220 -0.885944\n-3.681295 3.447147 -0.000000\n0.010539 0.011255 7.215680\nCa Cd N\n2 1 2\ndirect\n0.661470 0.330735 0.161527 Ca\n0.338532 0.669265 0.838474 Ca\n-0.000001 -0.000001 0.500000 Cd\n0.308406 0.154203 0.808265 N\n0.691595 0.845796 0.191736 N\n",
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"elements": [
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"volume": 85.98577774334711,
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"formula_full": "Ca2 Cd1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
}
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}