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{
"id": "jvasp-34243",
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"updated_at": "2022-09-04T14:36:46.053476Z",
"structure_string": "Sc1 Ta1 Pb2 O6\n1.0\n5.008785 0.000073 2.891597\n1.669535 4.722259 2.891821\n-0.000146 0.000170 5.783449\nSc Ta Pb O\n1 1 2 6\ndirect\n0.500002 0.499998 0.500001 Sc\n0.000000 -0.000001 0.000000 Ta\n0.250012 0.249986 0.250015 Pb\n0.750014 0.749984 0.750014 Pb\n0.244174 0.755824 0.755818 O\n0.755821 0.244182 0.244175 O\n0.755808 0.244196 0.755802 O\n0.244191 0.755809 0.244193 O\n0.244174 0.244196 0.755807 O\n0.755809 0.755822 0.244175 O\n",
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{
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{
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"updated_at": "2022-09-04T14:36:46.070223Z",
"structure_string": "Cr1 Ga1 Fe2\n1.0\n3.474879 0.000000 2.006223\n1.158293 3.276147 2.006223\n0.000000 0.000000 4.012445\nCr Ga Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Fe\n0.749999 0.750001 0.750000 Fe\n",
"nsites": 4,
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"volume": 45.67853419319954,
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"formula_full": "Cr1 Ga1 Fe2",
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{
"id": "jvasp-106456",
"created_at": "2022-09-04T14:36:46.217488Z",
"updated_at": "2022-09-04T14:36:46.217497Z",
"structure_string": "Rb2 Li1 Pr1 F6\n1.0\n5.353521 -0.000000 3.090857\n1.784507 5.047348 3.090857\n-0.000000 -0.000000 6.181713\nRb Li Pr F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.737714 0.262286 0.262286 F\n0.262286 0.262286 0.737714 F\n0.262286 0.737714 0.737714 F\n0.262286 0.737714 0.262286 F\n0.737714 0.262286 0.737714 F\n0.737714 0.737714 0.262286 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.302286549323555,
"density_atomic": 0.05986712495610805,
"volume": 167.03658322212002,
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"formula_full": "Rb2 Li1 Pr1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-101629",
"created_at": "2022-09-04T14:36:46.231427Z",
"updated_at": "2022-09-04T14:36:46.231451Z",
"structure_string": "Mg1 Re1 Pb2 O6\n1.0\n4.897970 -0.000000 2.827844\n1.632657 4.617851 2.827844\n-0.000000 -0.000000 5.655689\nMg Re Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.499999 Mg\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.749999 Pb\n0.758326 0.241674 0.241673 O\n0.241675 0.758326 0.758325 O\n0.241675 0.758326 0.241673 O\n0.758326 0.241674 0.758325 O\n0.241674 0.241674 0.758326 O\n0.758326 0.758326 0.241673 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 9.358098815546116,
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"volume": 127.92091483917929,
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"formula_full": "Mg1 Re1 Pb2 O6",
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{
"id": "jvasp-100606",
"created_at": "2022-09-04T14:36:46.416159Z",
"updated_at": "2022-09-04T14:36:46.416183Z",
"structure_string": "Li1 Sc2 Ga1\n1.0\n4.105661 0.000000 2.370404\n1.368553 3.870855 2.370404\n0.000000 0.000000 4.740809\nLi Sc Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Sc\n0.750000 0.749999 0.749999 Sc\n0.500000 0.499999 0.500000 Ga\n",
"nsites": 4,
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],
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"density_atomic": 0.053090588840408584,
"volume": 75.34292023062851,
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"formula_full": "Li1 Sc2 Ga1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-104999",
"created_at": "2022-09-04T14:36:45.586462Z",
"updated_at": "2022-09-04T14:36:45.586491Z",
"structure_string": "Na2 Tl1 Cu1 Cl6\n1.0\n6.219650 -0.000000 3.590916\n2.073217 5.863942 3.590916\n-0.000000 -0.000000 7.181833\nNa Tl Cu Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737273 0.262727 0.262727 Cl\n0.262727 0.262727 0.737273 Cl\n0.262727 0.737273 0.737273 Cl\n0.262727 0.737273 0.262727 Cl\n0.737273 0.262727 0.737273 Cl\n0.737274 0.737273 0.262727 Cl\n",
"nsites": 10,
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"elements": [
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"density": 3.338575264169444,
"density_atomic": 0.03817764062425373,
"volume": 261.9334206223089,
"volume_molar": 15.773999287358311,
"formula_full": "Na2 Tl1 Cu1 Cl6",
"formula_reduced": "Na2TlCuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-51197",
"created_at": "2022-09-04T14:36:45.635779Z",
"updated_at": "2022-09-04T14:36:45.635801Z",
"structure_string": "Fe1 Tc2 Cl1\n1.0\n0.000000 2.985783 2.985783\n2.985783 0.000000 2.985783\n2.985783 2.985783 -0.000000\nFe Tc Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Fe\n0.749999 0.749999 0.749999 Tc\n0.250000 0.250000 0.250000 Tc\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.96142308288744,
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},
{
"id": "jvasp-80063",
"created_at": "2022-09-04T14:36:45.640313Z",
"updated_at": "2022-09-04T14:36:45.640338Z",
"structure_string": "Er2 Ir1 Ru1\n1.0\n-0.000000 3.369645 3.369645\n3.369645 0.000000 3.369645\n3.369645 3.369645 0.000000\nEr Ir Ru\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.249999 0.249999 0.249999 Ir\n0.749999 0.749999 0.749999 Ru\n",
"nsites": 4,
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},
{
"id": "jvasp-107625",
"created_at": "2022-09-04T14:36:45.656719Z",
"updated_at": "2022-09-04T14:36:45.656735Z",
"structure_string": "Rb2 Ag1 Bi1 Cl6\n1.0\n6.567906 -0.000000 3.791982\n2.189302 6.192281 3.791982\n-0.000000 -0.000000 7.583965\nRb Ag Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Ag\n0.000000 0.000000 0.000000 Bi\n0.747838 0.252162 0.252162 Cl\n0.252162 0.252162 0.747837 Cl\n0.252162 0.747838 0.747837 Cl\n0.252162 0.747838 0.252162 Cl\n0.747838 0.252162 0.747837 Cl\n0.747838 0.747838 0.252161 Cl\n",
"nsites": 10,
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{
"id": "jvasp-22720",
"created_at": "2022-09-04T14:36:45.907368Z",
"updated_at": "2022-09-04T14:36:45.907396Z",
"structure_string": "Ba2 Sb1 Au1\n1.0\n0.000000 4.131032 4.131032\n4.131032 -0.000000 4.131032\n4.131032 4.131032 0.000000\nBa Sb Au\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750001 0.750001 0.750001 Sb\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "jvasp-102510",
"created_at": "2022-09-04T14:36:45.697377Z",
"updated_at": "2022-09-04T14:36:45.697398Z",
"structure_string": "La1 Nd1 Mg2\n1.0\n4.780181 -0.000000 2.759839\n1.593394 4.506798 2.759839\n-0.000000 -0.000000 5.519677\nLa Nd Mg\n1 1 2\ndirect\n0.499999 0.500000 0.500001 La\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Mg\n0.749999 0.750000 0.750001 Mg\n",
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}
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}