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{
"id": "jvasp-65757",
"created_at": "2022-09-04T14:36:07.298253Z",
"updated_at": "2022-09-04T14:36:07.298279Z",
"structure_string": "Ba1 Si1 Bi2\n1.0\n4.262208 0.000000 0.000000\n0.000000 4.262208 -0.000000\n0.000000 -0.000000 7.133283\nBa Si Bi\n1 1 2\ndirect\n0.500000 0.500000 0.749272 Ba\n0.000000 0.000000 0.436135 Si\n0.000000 0.000000 0.041376 Bi\n0.500000 0.500000 0.273215 Bi\n",
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{
"id": "jvasp-51285",
"created_at": "2022-09-04T14:37:03.319366Z",
"updated_at": "2022-09-04T14:37:03.319381Z",
"structure_string": "Ba1 Si1 B1\n1.0\n-0.000000 3.416117 3.416117\n3.416117 0.000000 3.416117\n3.416117 3.416117 -0.000000\nBa Si B\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 B\n",
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"formula_full": "Ba1 Si1 B1",
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{
"id": "jvasp-106843",
"created_at": "2022-09-04T14:36:51.785094Z",
"updated_at": "2022-09-04T14:36:51.785129Z",
"structure_string": "Ba1 Si1 Au1\n1.0\n4.382332 -0.000000 0.000000\n-2.191166 3.795211 0.000000\n0.000000 -0.000000 4.966271\nBa Si Au\n1 1 1\ndirect\n0.666666 0.333333 -0.000000 Ba\n0.333332 0.666667 0.500000 Si\n0.000000 0.000000 0.500000 Au\n",
"nsites": 3,
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"elements": [
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"volume": 82.59839656147011,
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"formula_full": "Ba1 Si1 Au1",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-65628",
"created_at": "2022-09-04T14:36:12.862929Z",
"updated_at": "2022-09-04T14:36:12.862961Z",
"structure_string": "Ba1 Se4 Br1\n1.0\n0.000000 4.229158 4.229158\n4.229158 -0.000000 4.229158\n4.229158 4.229158 -0.000000\nBa Se Br\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.123735 0.625421 0.625421 Se\n0.625421 0.625421 0.625421 Se\n0.625421 0.123735 0.625421 Se\n0.625421 0.625421 0.123735 Se\n0.000000 0.000000 0.000000 Br\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ba-Br-Se",
"density": 5.851166101360302,
"density_atomic": 0.039660622188836946,
"volume": 151.28355706151243,
"volume_molar": 15.18418125496533,
"formula_full": "Ba1 Se4 Br1",
"formula_reduced": "BaSe4Br",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-117626",
"created_at": "2022-09-04T14:38:36.268600Z",
"updated_at": "2022-09-04T14:38:36.268626Z",
"structure_string": "Ba1 Se3\n1.0\n8.468024 0.238100 -1.257789\n-5.177769 -4.399643 0.879580\n2.570880 2.622245 -3.851745\nBa Se\n1 3\ndirect\n0.688427 0.076908 0.456243 Ba\n0.185925 0.073817 -0.029375 Se\n0.673351 0.561488 0.458440 Se\n0.120269 0.150823 0.666846 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"chemical_system": "Ba-Se",
"density": 5.067941879584437,
"density_atomic": 0.03262350450195048,
"volume": 122.61098435212102,
"volume_molar": 18.459515162265756,
"formula_full": "Ba1 Se3",
"formula_reduced": "BaSe3",
"formula_anonymous": "AB3",
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"spacegroup": 8
},
{
"id": "jvasp-65793",
"created_at": "2022-09-04T14:35:47.196806Z",
"updated_at": "2022-09-04T14:35:47.196837Z",
"structure_string": "Ba1 Se2 Cl1\n1.0\n4.224771 -0.000000 0.000000\n0.000000 4.224771 -0.000000\n0.000000 0.000000 6.001255\nBa Se Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Cl-Se",
"density": 5.12666411774115,
"density_atomic": 0.03734320285085896,
"volume": 107.11454012059903,
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"formula_full": "Ba1 Se2 Cl1",
"formula_reduced": "BaSe2Cl",
"formula_anonymous": "ABC2",
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"spacegroup": 123
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{
"id": "jvasp-117619",
"created_at": "2022-09-04T14:38:36.198582Z",
"updated_at": "2022-09-04T14:38:36.198617Z",
"structure_string": "Ba1 Se2\n1.0\n5.273159 0.000000 0.000000\n0.000000 5.155720 0.000000\n0.000000 0.000000 5.947697\nBa Se\n1 2\ndirect\n0.466645 0.000000 0.000000 Ba\n-0.033322 0.000000 0.703175 Se\n-0.033322 0.000000 0.296825 Se\n",
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"elements": [
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"chemical_system": "Ba-Se",
"density": 3.0319746449455462,
"density_atomic": 0.018552918165728714,
"volume": 161.6996298480772,
"volume_molar": 32.45926439283394,
"formula_full": "Ba1 Se2",
"formula_reduced": "BaSe2",
"formula_anonymous": "AB2",
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"spacegroup": 47
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{
"id": "jvasp-117620",
"created_at": "2022-09-04T14:38:52.154606Z",
"updated_at": "2022-09-04T14:38:52.154629Z",
"structure_string": "Ba1 Se2\n1.0\n5.105974 -0.616452 -0.820855\n0.763709 -4.391448 -0.533618\n1.488982 -3.942298 -4.941100\nBa Se\n1 2\ndirect\n0.196017 0.004107 0.063358 Ba\n0.899850 0.004138 0.622769 Se\n0.492191 0.004076 0.503947 Se\n",
"nsites": 3,
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"elements": [
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"density": 5.143475805542901,
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"volume": 95.31865149790502,
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"formula_full": "Ba1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-119964",
"created_at": "2022-09-04T14:38:52.362141Z",
"updated_at": "2022-09-04T14:38:52.362175Z",
"structure_string": "Ba1 Se2\n1.0\n5.014472 0.025105 0.207587\n2.150777 -9.851931 1.287978\n0.083661 3.643997 -2.486546\nBa Se\n1 2\ndirect\n0.087991 0.929160 0.031500 Ba\n0.015373 0.458704 0.590609 Se\n0.526581 0.053212 0.779561 Se\n",
"nsites": 3,
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"elements": [
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"density": 4.842591708428359,
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"volume": 101.24107240822183,
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"formula_full": "Ba1 Se2",
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"spacegroup": 6
},
{
"id": "jvasp-119966",
"created_at": "2022-09-04T14:38:49.411866Z",
"updated_at": "2022-09-04T14:38:49.411889Z",
"structure_string": "Ba1 Se2\n1.0\n4.873952 0.000000 -1.867244\n0.000000 5.209251 0.000000\n-0.801502 0.000000 5.974838\nBa Se\n1 2\ndirect\n0.466730 0.000000 0.133345 Ba\n-0.263452 0.000000 -0.277091 Se\n0.196722 0.000000 0.543746 Se\n",
"nsites": 3,
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"density": 3.4069463340706103,
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"volume": 143.90281786759985,
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"formula_full": "Ba1 Se2",
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"spacegroup": 10
},
{
"id": "jvasp-123645",
"created_at": "2022-09-04T14:38:52.323904Z",
"updated_at": "2022-09-04T14:38:52.323929Z",
"structure_string": "Ba1 Se2\n1.0\n3.874543 -4.826761 -0.853514\n2.242829 3.884690 -0.000000\n-1.606742 0.927653 4.048034\nBa Se\n1 2\ndirect\n0.000000 0.333336 0.166667 Ba\n0.747917 0.707290 0.457671 Se\n0.252083 -0.040626 0.875662 Se\n",
"nsites": 3,
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"formula_full": "Ba1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-117559",
"created_at": "2022-09-04T14:38:35.771422Z",
"updated_at": "2022-09-04T14:38:35.771449Z",
"structure_string": "Ba1 Se1 Cl2\n1.0\n4.083224 0.000000 0.000000\n0.000000 4.083224 0.000000\n0.000000 -0.000000 7.211559\nBa Se Cl\n1 1 2\ndirect\n0.499999 0.499999 0.611658 Ba\n0.000000 0.000000 0.949800 Se\n0.000000 0.000000 0.433050 Cl\n0.499999 0.499999 0.015493 Cl\n",
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}