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{
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{
"id": "jvasp-55017",
"created_at": "2022-09-04T14:37:39.330758Z",
"updated_at": "2022-09-04T14:37:39.330779Z",
"structure_string": "Li1 Mg1 Sb1 Pt1\n1.0\n4.003363 0.000000 2.311343\n1.334454 3.774407 2.311343\n0.000000 0.000000 4.622686\nLi Mg Sb Pt\n1 1 1 1\ndirect\n0.749998 0.750001 0.750000 Li\n0.499999 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n0.249999 0.250000 0.250000 Pt\n",
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{
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"structure_string": "I8 Cl8 O8 F8\n1.0\n0.000000 7.517596 0.058837\n7.042502 0.000000 0.000000\n0.000000 -1.070086 -12.730549\nI Cl O F\n8 8 8 8\ndirect\n0.309561 0.397783 0.414282 I\n0.643915 0.457845 0.218162 I\n0.356085 0.542155 0.781838 I\n0.143914 0.042155 0.218162 I\n0.190438 0.897783 0.585718 I\n0.856086 0.957845 0.781838 I\n0.690439 0.602217 0.585718 I\n0.809562 0.102217 0.414282 I\n0.715755 0.874902 0.936022 Cl\n0.539182 0.761188 0.155010 Cl\n0.460818 0.238812 0.844990 Cl\n0.039182 0.738812 0.155010 Cl\n0.784246 0.374902 0.063978 Cl\n0.284245 0.125097 0.063978 Cl\n0.960818 0.261188 0.844990 Cl\n0.215754 0.625097 0.936022 Cl\n0.770598 0.649015 0.722430 O\n0.270598 0.850985 0.722430 O\n0.039757 0.025655 0.395251 O\n0.460242 0.525654 0.604749 O\n0.229402 0.350985 0.277570 O\n0.539758 0.474345 0.395251 O\n0.960243 0.974345 0.604749 O\n0.729402 0.149015 0.277569 O\n0.417317 0.132681 0.424200 F\n0.582683 0.867319 0.575800 F\n0.082683 0.632680 0.575800 F\n0.741372 0.833034 0.392074 F\n0.258628 0.166966 0.607926 F\n0.917317 0.367319 0.424200 F\n0.758628 0.333034 0.607926 F\n0.241372 0.666966 0.392074 F\n",
"nsites": 32,
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"elements": [
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],
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"volume": 673.5460433644656,
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"formula_full": "I8 Cl8 O8 F8",
"formula_reduced": "IClOF",
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"spacegroup": 14
},
{
"id": "jvasp-37390",
"created_at": "2022-09-04T14:37:49.624980Z",
"updated_at": "2022-09-04T14:37:49.624994Z",
"structure_string": "Sr1 Ga1 Si1 H1\n1.0\n2.094342 -3.627507 0.000000\n2.094342 3.627507 -0.000000\n0.000000 0.000000 4.987051\nSr Ga Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.997180 Sr\n0.333332 0.666667 0.550051 Ga\n0.666667 0.333332 0.442769 Si\n0.333332 0.666667 0.906901 H\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-H-Si-Sr",
"density": 4.085547201684672,
"density_atomic": 0.052787406450523794,
"volume": 75.77564932554684,
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"formula_full": "Sr1 Ga1 Si1 H1",
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"formula_anonymous": "ABCD",
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"spacegroup": 156
},
{
"id": "jvasp-54869",
"created_at": "2022-09-04T14:37:49.915321Z",
"updated_at": "2022-09-04T14:37:49.915337Z",
"structure_string": "Ba1 Al1 Si1 H1\n1.0\n2.172964 -3.763684 -0.000000\n2.172964 3.763684 -0.000000\n0.000000 0.000000 5.245049\nBa Al Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.998696 Ba\n0.666666 0.333332 0.535476 Al\n0.333332 0.666666 0.454703 Si\n0.666666 0.333332 0.868225 H\n",
"nsites": 4,
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"elements": [
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"H"
],
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"density": 3.743387456076108,
"density_atomic": 0.046624561652750515,
"volume": 85.79169129333849,
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"formula_full": "Ba1 Al1 Si1 H1",
"formula_reduced": "BaAlSiH",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.6510318425,
"spacegroup": 156
},
{
"id": "jvasp-26381",
"created_at": "2022-09-04T14:37:51.307419Z",
"updated_at": "2022-09-04T14:37:51.307451Z",
"structure_string": "Sm2 Zn2 P2 O2\n1.0\n3.894797 0.004055 9.811714\n1.879494 3.411298 9.811714\n0.006856 0.004055 10.556473\nSm Zn P O\n2 2 2 2\ndirect\n0.380632 0.380634 0.380631 Sm\n0.619367 0.619370 0.619366 Sm\n0.196542 0.196543 0.196542 Zn\n0.803457 0.803460 0.803455 Zn\n0.112938 0.112939 0.112938 P\n0.887061 0.887065 0.887059 P\n0.694756 0.694759 0.694754 O\n0.305244 0.305245 0.305243 O\n",
"nsites": 8,
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"elements": [
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],
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"formula_full": "Sm2 Zn2 P2 O2",
"formula_reduced": "SmZnPO",
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"spacegroup": 166
},
{
"id": "jvasp-107877",
"created_at": "2022-09-04T14:37:49.672693Z",
"updated_at": "2022-09-04T14:37:49.672709Z",
"structure_string": "Li1 Cu1 O1 F1\n1.0\n2.784974 0.000000 0.000000\n0.000000 2.784974 0.000000\n-0.000000 0.000000 4.927619\nLi Cu O F\n1 1 1 1\ndirect\n0.499999 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.499999 0.499999 -0.000000 O\n0.000000 0.000000 0.500000 F\n",
"nsites": 4,
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"formula_full": "Li1 Cu1 O1 F1",
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"spacegroup": 123
},
{
"id": "jvasp-26368",
"created_at": "2022-09-04T14:37:48.570981Z",
"updated_at": "2022-09-04T14:37:48.571004Z",
"structure_string": "Dy2 Zn2 P2 O2\n1.0\n3.831422 0.004430 9.655819\n1.849322 3.355565 9.655819\n0.007490 0.004430 10.388194\nDy Zn P O\n2 2 2 2\ndirect\n0.379623 0.379623 0.379624 Dy\n0.620376 0.620376 0.620377 Dy\n0.196529 0.196529 0.196529 Zn\n0.803470 0.803470 0.803472 Zn\n0.111317 0.111317 0.111317 P\n0.888683 0.888682 0.888684 P\n0.305471 0.305471 0.305471 O\n0.694529 0.694528 0.694530 O\n",
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],
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"density": 6.856501425524968,
"density_atomic": 0.06008511635603512,
"volume": 133.1444538210744,
"volume_molar": 10.022683029047872,
"formula_full": "Dy2 Zn2 P2 O2",
"formula_reduced": "DyZnPO",
"formula_anonymous": "ABCD",
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"spacegroup": 166
},
{
"id": "jvasp-12500",
"created_at": "2022-09-04T14:37:34.606042Z",
"updated_at": "2022-09-04T14:37:34.606071Z",
"structure_string": "Ag4 Hg4 S4 I4\n1.0\n7.174609 0.000000 0.000000\n0.000000 7.721004 0.000000\n0.000000 0.000000 8.570530\nAg Hg S I\n4 4 4 4\ndirect\n0.109770 0.175282 0.394067 Ag\n0.609770 0.324718 0.605933 Ag\n0.390230 0.824718 0.894067 Ag\n0.890230 0.675281 0.105933 Ag\n0.246680 0.274296 0.981947 Hg\n0.253320 0.725703 0.481947 Hg\n0.753320 0.774296 0.518053 Hg\n0.746680 0.225703 0.018053 Hg\n-0.000110 0.362172 0.154692 S\n0.500110 0.637827 0.654692 S\n0.000110 0.862172 0.345308 S\n0.499890 0.137828 0.845308 S\n-0.009474 0.881796 0.852730 I\n0.490526 0.618204 0.147270 I\n0.509474 0.118204 0.352730 I\n0.009474 0.381796 0.647270 I\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.539488966581538,
"density_atomic": 0.033700806003915375,
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{
"id": "jvasp-91656",
"created_at": "2022-09-04T14:37:41.037087Z",
"updated_at": "2022-09-04T14:37:41.037117Z",
"structure_string": "Zr2 Si2 Cu2 As2\n1.0\n3.684474 -0.000000 0.000000\n0.000000 3.684474 -0.000000\n-0.000000 0.000000 9.752429\nZr Si Cu As\n2 2 2 2\ndirect\n0.749999 0.749999 0.778406 Zr\n0.250000 0.250000 0.221594 Zr\n0.250000 0.749999 0.000000 Si\n0.749999 0.250000 0.000000 Si\n0.749999 0.250000 0.500000 Cu\n0.250000 0.749999 0.500000 Cu\n0.749999 0.749999 0.320646 As\n0.250000 0.250000 0.679355 As\n",
"nsites": 8,
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],
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"density": 6.466356392619438,
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"volume": 132.39262392447804,
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"formula_full": "Zr2 Si2 Cu2 As2",
"formula_reduced": "ZrCuSiAs",
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"spacegroup": 129
},
{
"id": "jvasp-35685",
"created_at": "2022-09-04T14:37:35.301691Z",
"updated_at": "2022-09-04T14:37:35.301714Z",
"structure_string": "Mn1 Fe1 Co1 Ge1\n1.0\n2.852479 2.852479 0.000000\n2.852479 -0.000000 -2.852479\n0.000000 2.852479 -2.852479\nMn Fe Co Ge\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"volume": 46.4191691825102,
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"formula_full": "Mn1 Fe1 Co1 Ge1",
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},
{
"id": "jvasp-51680",
"created_at": "2022-09-04T14:38:10.459518Z",
"updated_at": "2022-09-04T14:38:10.459534Z",
"structure_string": "Ca2 H2 Cl2 O2\n1.0\n1.931041 -3.344663 -0.000000\n1.931041 3.344663 0.000000\n0.000000 -0.000000 9.835094\nCa H Cl O\n2 2 2 2\ndirect\n0.666666 0.333333 0.500802 Ca\n0.333333 0.666666 0.000802 Ca\n0.000000 0.000000 0.331994 H\n0.000000 0.000000 0.831993 H\n0.666666 0.333333 0.183727 Cl\n0.333333 0.666666 0.683726 Cl\n0.000000 0.000000 0.431678 O\n0.000000 0.000000 0.931678 O\n",
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"volume": 127.04347705897985,
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"formula_full": "Ca2 H2 Cl2 O2",
"formula_reduced": "CaHClO",
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},
{
"id": "jvasp-110315",
"created_at": "2022-09-04T14:38:14.402525Z",
"updated_at": "2022-09-04T14:38:14.402551Z",
"structure_string": "La2 Fe2 P2 O2\n1.0\n3.930944 -0.000000 0.000000\n0.000000 3.930944 0.000000\n-0.000000 -0.000000 8.451415\nLa Fe P O\n2 2 2 2\ndirect\n0.499999 0.000000 0.152416 La\n-0.000000 0.499999 0.847583 La\n0.000000 0.000000 0.500000 Fe\n0.499999 0.499999 0.500000 Fe\n0.499999 0.000000 0.625627 P\n-0.000000 0.499999 0.374373 P\n0.000000 0.000000 0.000000 O\n0.499999 0.499999 -0.000000 O\n",
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"formula_full": "La2 Fe2 P2 O2",
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