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{
"id": "mp-1080384",
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{
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{
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"structure_string": "Ba2 Pb2 O6\n1.0\n-3.050351 3.050351 4.431157\n3.050351 -3.050351 4.431157\n3.050351 3.050351 -4.431157\nBa Pb O\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.696721 0.196721 0.893441 O\n0.196721 0.303279 0.500000 O\n0.803279 0.696721 0.500000 O\n0.303279 0.803279 0.106559 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
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"formula_full": "Ba2 Pb2 O6",
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{
"id": "mp-1208596",
"created_at": "2022-09-04T14:46:20.261900Z",
"structure_string": "Sm2 Be26\n1.0\n0.000000 5.124834 5.124834\n5.124834 0.000000 5.124834\n5.124834 5.124834 0.000000\nSm Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.289457 0.063413 0.936587 Be\n0.710543 0.936587 0.063413 Be\n0.063413 0.289457 0.710543 Be\n0.936587 0.710543 0.289457 Be\n0.936587 0.289457 0.063413 Be\n0.210543 0.436587 0.789457 Be\n0.063413 0.710543 0.936587 Be\n0.789457 0.563413 0.210543 Be\n0.710543 0.063413 0.289457 Be\n0.436587 0.210543 0.563413 Be\n0.289457 0.936587 0.710543 Be\n0.563413 0.789457 0.436587 Be\n0.063413 0.936587 0.289457 Be\n0.563413 0.210543 0.789457 Be\n0.936587 0.063413 0.710543 Be\n0.436587 0.789457 0.210543 Be\n0.710543 0.289457 0.936587 Be\n0.210543 0.563413 0.436587 Be\n0.289457 0.710543 0.063413 Be\n0.789457 0.436587 0.563413 Be\n0.789457 0.210543 0.436587 Be\n0.210543 0.789457 0.563413 Be\n0.563413 0.436587 0.210543 Be\n0.436587 0.563413 0.789457 Be\n",
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{
"id": "mp-1222744",
"created_at": "2022-09-04T14:45:25.203917Z",
"structure_string": "La1 Zn1 Cu1 P2\n1.0\n2.038474 -3.530740 0.000000\n2.038474 3.530740 0.000000\n0.000000 0.000000 6.794574\nLa Zn Cu P\n1 1 1 2\ndirect\n0.333333 0.666667 0.985622 La\n0.000000 0.000000 0.377333 Zn\n0.666667 0.333333 0.636079 Cu\n0.666667 0.333333 0.268021 P\n0.000000 0.000000 0.732945 P\n",
"nsites": 5,
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{
"id": "mp-631545",
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"structure_string": "Li1 B1 Br2\n1.0\n0.000000 3.597025 3.597025\n3.597025 0.000000 3.597025\n3.597025 3.597025 0.000000\nLi B Br\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Br\n0.250000 0.250000 0.250000 Br\n",
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},
{
"id": "mp-9890",
"created_at": "2022-09-04T14:42:09.872806Z",
"structure_string": "Ta2 Ag2 O6\n1.0\n4.915438 -2.787828 0.000000\n4.915438 2.787828 0.000000\n3.334300 0.000000 4.562452\nTa Ag O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.750000 0.306526 0.193474 O\n0.193474 0.750000 0.306526 O\n0.306526 0.193474 0.750000 O\n0.250000 0.693474 0.806526 O\n0.693474 0.806526 0.250000 O\n0.806526 0.250000 0.693474 O\n",
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"volume": 125.0421701330729,
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"formula_full": "Ta2 Ag2 O6",
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{
"id": "mp-680722",
"created_at": "2022-09-04T14:48:24.447476Z",
"structure_string": "As4 Pb28 Cl8 O34\n1.0\n11.499563 6.460701 0.000000\n-11.499563 6.460701 0.000000\n0.000000 5.462263 10.124034\nAs Pb Cl O\n4 28 8 34\ndirect\n0.815374 0.459119 0.322645 As\n0.184626 0.540881 0.677355 As\n0.540881 0.184626 0.177355 As\n0.459119 0.815374 0.822645 As\n0.455241 0.282420 0.924271 Pb\n0.795394 0.959730 0.693426 Pb\n0.040270 0.204606 0.806574 Pb\n0.451623 0.841164 0.299100 Pb\n0.204606 0.040270 0.306574 Pb\n0.705031 0.548766 0.049193 Pb\n0.451234 0.294969 0.450807 Pb\n0.028800 0.198447 0.318514 Pb\n0.902901 0.296264 0.560741 Pb\n0.282420 0.455241 0.424271 Pb\n0.959730 0.795394 0.193426 Pb\n0.198447 0.028800 0.818514 Pb\n0.544759 0.717580 0.075729 Pb\n0.322706 0.925543 0.575474 Pb\n0.925543 0.322706 0.075474 Pb\n0.677294 0.074457 0.424526 Pb\n0.158836 0.548377 0.200900 Pb\n0.548377 0.158836 0.700900 Pb\n0.074457 0.677294 0.924526 Pb\n0.548766 0.705031 0.549193 Pb\n0.841164 0.451623 0.799100 Pb\n0.971200 0.801553 0.681486 Pb\n0.097099 0.703736 0.439259 Pb\n0.703736 0.097099 0.939259 Pb\n0.296264 0.902901 0.060741 Pb\n0.717580 0.544759 0.575729 Pb\n0.801553 0.971200 0.181486 Pb\n0.294969 0.451234 0.950807 Pb\n0.126456 0.126249 0.062240 Cl\n0.126249 0.126456 0.562240 Cl\n0.394705 0.365741 0.691262 Cl\n0.365741 0.394705 0.191262 Cl\n0.873751 0.873544 0.437760 Cl\n0.873544 0.873751 0.937760 Cl\n0.634259 0.605295 0.808738 Cl\n0.605295 0.634259 0.308738 Cl\n0.169221 0.884435 0.486233 O\n0.822860 0.526546 0.169668 O\n0.526546 0.822860 0.669668 O\n0.089019 0.407355 0.644804 O\n0.906928 0.621110 0.611126 O\n0.177140 0.473454 0.830332 O\n0.866976 0.133024 0.750000 O\n0.855745 0.144255 0.250000 O\n0.356360 0.643640 0.250000 O\n0.126461 0.630987 0.680631 O\n0.144255 0.855745 0.750000 O\n0.115565 0.830779 0.013767 O\n0.621110 0.906928 0.111126 O\n0.407355 0.089019 0.144804 O\n0.378890 0.093072 0.888874 O\n0.643640 0.356360 0.750000 O\n0.392225 0.117225 0.619825 O\n0.117225 0.392225 0.119825 O\n0.882775 0.607775 0.880175 O\n0.340154 0.633573 0.545947 O\n0.873539 0.369013 0.319369 O\n0.884435 0.169221 0.986233 O\n0.910981 0.592645 0.355196 O\n0.093072 0.378890 0.388874 O\n0.369013 0.873539 0.819369 O\n0.592645 0.910981 0.855196 O\n0.633573 0.340154 0.045948 O\n0.630987 0.126461 0.180631 O\n0.830779 0.115565 0.513767 O\n0.659846 0.366427 0.454053 O\n0.366427 0.659846 0.954053 O\n0.133024 0.866976 0.250000 O\n0.607775 0.882775 0.380175 O\n0.473454 0.177140 0.330332 O\n",
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{
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{
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"structure_string": "Cd8 Cu16\n1.0\n2.522852 -4.369708 0.000000\n2.522852 4.369708 0.000000\n0.000000 0.000000 16.176109\nCd Cu\n8 16\ndirect\n0.333333 0.666667 0.843955 Cd\n0.000000 0.000000 0.594270 Cd\n0.666667 0.333333 0.156045 Cd\n0.000000 0.000000 0.405730 Cd\n0.000000 0.000000 0.905730 Cd\n0.000000 0.000000 0.094270 Cd\n0.333333 0.666667 0.656045 Cd\n0.666667 0.333333 0.343955 Cd\n0.835615 0.671229 0.750000 Cu\n0.164385 0.328771 0.250000 Cu\n0.164385 0.835615 0.250000 Cu\n0.666667 0.333333 0.874587 Cu\n0.500000 0.000000 0.500000 Cu\n0.666667 0.333333 0.625413 Cu\n0.328771 0.164385 0.750000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.835615 0.164385 0.750000 Cu\n0.333333 0.666667 0.374587 Cu\n0.671229 0.835615 0.250000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.333333 0.666667 0.125413 Cu\n0.500000 0.000000 0.000000 Cu\n",
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{
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},
{
"id": "mp-1029918",
"created_at": "2022-09-04T14:43:22.833577Z",
"structure_string": "Ba12 V24 N48\n1.0\n10.936076 0.000000 0.000000\n0.000000 10.936076 0.000000\n0.000000 0.000000 10.936076\nBa V N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.125300 0.874700 0.374700 Ba\n0.874700 0.374700 0.125300 Ba\n0.374700 0.125300 0.874700 Ba\n0.625300 0.625300 0.625300 Ba\n0.874700 0.125300 0.625300 Ba\n0.125300 0.625300 0.874700 Ba\n0.625300 0.874700 0.125300 Ba\n0.374700 0.374700 0.374700 Ba\n0.386985 0.693499 0.344399 V\n0.613015 0.193499 0.155601 V\n0.113015 0.306501 0.844399 V\n0.886985 0.806501 0.655601 V\n0.344399 0.386985 0.693499 V\n0.155601 0.613015 0.193499 V\n0.844399 0.113015 0.306501 V\n0.655601 0.886985 0.806501 V\n0.693499 0.344399 0.386985 V\n0.193499 0.155601 0.613015 V\n0.306501 0.844399 0.113015 V\n0.806501 0.655601 0.886985 V\n0.613015 0.306501 0.655601 V\n0.386985 0.806501 0.844399 V\n0.886985 0.693499 0.155601 V\n0.113015 0.193499 0.344399 V\n0.655601 0.613015 0.306501 V\n0.844399 0.386985 0.806501 V\n0.155601 0.886985 0.693499 V\n0.344399 0.113015 0.193499 V\n0.306501 0.655601 0.613015 V\n0.806501 0.844399 0.386985 V\n0.693499 0.155601 0.886985 V\n0.193499 0.344399 0.113015 V\n0.378759 0.838162 0.261204 N\n0.621241 0.338162 0.238796 N\n0.121241 0.161838 0.761204 N\n0.878759 0.661838 0.738796 N\n0.261204 0.378759 0.838162 N\n0.238796 0.621241 0.338162 N\n0.761204 0.121241 0.161838 N\n0.738796 0.878759 0.661838 N\n0.838162 0.261204 0.378759 N\n0.338162 0.238796 0.621241 N\n0.161838 0.761204 0.121241 N\n0.661838 0.738796 0.878759 N\n0.621241 0.161838 0.738796 N\n0.378759 0.661838 0.761204 N\n0.878759 0.838162 0.238796 N\n0.121241 0.338162 0.261204 N\n0.738796 0.621241 0.161838 N\n0.761204 0.378759 0.661838 N\n0.238796 0.878759 0.838162 N\n0.261204 0.121241 0.338162 N\n0.161838 0.738796 0.621241 N\n0.661838 0.761204 0.378759 N\n0.838162 0.238796 0.878759 N\n0.338162 0.261204 0.121241 N\n0.413648 0.723640 0.506137 N\n0.586352 0.223640 0.993863 N\n0.086352 0.276360 0.006137 N\n0.913648 0.776360 0.493863 N\n0.506137 0.413648 0.723640 N\n0.993863 0.586352 0.223640 N\n0.006137 0.086352 0.276360 N\n0.493863 0.913648 0.776360 N\n0.723640 0.506137 0.413648 N\n0.223640 0.993863 0.586352 N\n0.276360 0.006137 0.086352 N\n0.776360 0.493863 0.913648 N\n0.586352 0.276360 0.493863 N\n0.413648 0.776360 0.006137 N\n0.913648 0.723640 0.993863 N\n0.086352 0.223640 0.506137 N\n0.493863 0.586352 0.276360 N\n0.006137 0.413648 0.776360 N\n0.993863 0.913648 0.723640 N\n0.506137 0.086352 0.223640 N\n0.276360 0.493863 0.586352 N\n0.776360 0.006137 0.413648 N\n0.723640 0.993863 0.913648 N\n0.223640 0.506137 0.086352 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"V",
"N"
],
"chemical_system": "Ba-N-V",
"density": 4.49796709390414,
"density_atomic": 0.06422361198837606,
"volume": 1307.9301739553873,
"volume_molar": 9.37683287120313,
"formula_full": "Ba12 V24 N48",
"formula_reduced": "Ba(VN2)2",
"formula_anonymous": "AB2C4",
"energy": -734.82061769,
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"band_gap": 1.5780000000000003,
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"total_magnetization": 0.0001803,
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"updated_at": "2021-11-28T01:36:12.970000Z",
"spacegroup": 205
}
]
}