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{
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{
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{
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{
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{
"id": "mp-1198128",
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"structure_string": "Sm20 Sn16\n1.0\n-8.189220 0.000000 0.000000\n0.000000 0.000000 -8.364556\n0.000000 -15.883322 0.000000\nSm Sn\n20 16\ndirect\n0.367255 0.834276 0.879124 Sm\n0.867255 0.665724 0.620876 Sm\n0.632745 0.165724 0.379124 Sm\n0.132745 0.334276 0.120876 Sm\n0.632745 0.165724 0.120876 Sm\n0.132745 0.334276 0.379124 Sm\n0.367255 0.834276 0.620876 Sm\n0.867255 0.665724 0.879124 Sm\n0.520383 0.319464 0.900491 Sm\n0.020383 0.180536 0.599509 Sm\n0.479617 0.680536 0.400491 Sm\n0.979617 0.819464 0.099509 Sm\n0.479617 0.680536 0.099509 Sm\n0.979617 0.819464 0.400491 Sm\n0.520383 0.319464 0.599509 Sm\n0.020383 0.180536 0.900491 Sm\n0.197215 0.502046 0.750000 Sm\n0.697215 0.997954 0.750000 Sm\n0.802785 0.497954 0.250000 Sm\n0.302785 0.002046 0.250000 Sm\n0.293296 0.033350 0.041394 Sn\n0.793296 0.466650 0.458606 Sn\n0.706704 0.966650 0.541394 Sn\n0.206704 0.533350 0.958606 Sn\n0.706704 0.966650 0.958606 Sn\n0.206704 0.533350 0.541394 Sn\n0.293296 0.033350 0.458606 Sn\n0.793296 0.466650 0.041394 Sn\n0.566031 0.618916 0.750000 Sn\n0.066031 0.881084 0.750000 Sn\n0.433969 0.381084 0.250000 Sn\n0.933969 0.118916 0.250000 Sn\n0.325707 0.144309 0.750000 Sn\n0.825707 0.355691 0.750000 Sn\n0.674293 0.855691 0.250000 Sn\n0.174293 0.644309 0.250000 Sn\n",
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{
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{
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{
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"structure_string": "Ba16 Si12 Br8\n1.0\n8.971389 0.000000 0.000000\n0.000000 8.904853 0.000000\n0.000000 3.156553 14.925741\nBa Si Br\n16 12 8\ndirect\n0.711118 0.521197 0.955431 Ba\n0.211118 0.978803 0.044569 Ba\n0.288882 0.478803 0.044569 Ba\n0.788882 0.021197 0.955431 Ba\n0.661716 0.734279 0.330692 Ba\n0.161716 0.765721 0.669308 Ba\n0.338284 0.265721 0.669308 Ba\n0.838284 0.234279 0.330692 Ba\n0.061957 0.370662 0.854290 Ba\n0.561957 0.129338 0.145710 Ba\n0.938043 0.629338 0.145710 Ba\n0.438043 0.870662 0.854290 Ba\n0.678029 0.618470 0.653829 Ba\n0.178029 0.881530 0.346171 Ba\n0.321971 0.381530 0.346171 Ba\n0.821971 0.118470 0.653829 Ba\n0.064893 0.739279 0.912336 Si\n0.564893 0.760721 0.087664 Si\n0.935107 0.260721 0.087664 Si\n0.435107 0.239279 0.912336 Si\n0.432430 0.492127 0.815340 Si\n0.932430 0.007873 0.184660 Si\n0.567570 0.507873 0.184660 Si\n0.067570 0.992127 0.815340 Si\n0.630030 0.302519 0.802211 Si\n0.130030 0.197481 0.197789 Si\n0.369970 0.697481 0.197789 Si\n0.869970 0.802519 0.802211 Si\n0.359290 0.634220 0.507482 Br\n0.859290 0.865780 0.492518 Br\n0.640710 0.365780 0.492518 Br\n0.140710 0.134220 0.507482 Br\n0.493401 0.946447 0.636985 Br\n0.993401 0.553553 0.363015 Br\n0.506599 0.053553 0.363015 Br\n0.006599 0.446447 0.636985 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Br-Si",
"density": 4.41940586477593,
"density_atomic": 0.030191184824534197,
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"volume_molar": 19.94668574618589,
"formula_full": "Ba16 Si12 Br8",
"formula_reduced": "Ba4Si3Br2",
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"energy_uncorrected": -145.88928585000002,
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"updated_at": "2021-11-28T01:35:58.518000Z",
"spacegroup": 14
},
{
"id": "mp-24452",
"created_at": "2022-09-04T14:42:52.714263Z",
"structure_string": "Ca2 P4 H12 O14\n1.0\n6.837467 0.000000 0.000000\n0.717554 7.093265 0.000000\n0.723077 2.926712 7.584386\nCa P H O\n2 4 12 14\ndirect\n0.640810 0.631911 0.263733 Ca\n0.359190 0.368089 0.736267 Ca\n0.743983 0.097299 0.309400 P\n0.256017 0.902701 0.690600 P\n0.186707 0.543901 0.283002 P\n0.813293 0.456099 0.716998 P\n0.175534 0.140560 0.109332 H\n0.824466 0.859440 0.890668 H\n0.405680 0.109060 0.126732 H\n0.594320 0.890940 0.873268 H\n0.980227 0.881490 0.264376 H\n0.019773 0.118510 0.735624 H\n0.738127 0.071302 0.488971 H\n0.261873 0.928698 0.511029 H\n0.148990 0.346987 0.300583 H\n0.851010 0.653013 0.699417 H\n0.302628 0.635984 0.988580 H\n0.697372 0.364016 0.011420 H\n0.311666 0.539626 0.429766 O\n0.713853 0.324695 0.206273 O\n0.399293 0.036287 0.719378 O\n0.600707 0.963713 0.280622 O\n0.035004 0.972474 0.736880 O\n0.964996 0.027526 0.263120 O\n0.698401 0.815232 0.954159 O\n0.301599 0.184768 0.045841 O\n0.989157 0.667983 0.261651 O\n0.010843 0.332017 0.738349 O\n0.333057 0.624673 0.114163 O\n0.666943 0.375327 0.885837 O\n0.286147 0.675305 0.793727 O\n0.688334 0.460374 0.570234 O\n",
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P",
"density": 1.9869001190448738,
"density_atomic": 0.0869937639881576,
"volume": 367.8424582750108,
"volume_molar": 6.922497066364194,
"formula_full": "Ca2 P4 H12 O14",
"formula_reduced": "CaP2H6O7",
"formula_anonymous": "AB2C6D7",
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"total_magnetization": 0.0015229,
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"updated_at": "2021-11-28T01:35:53.559000Z",
"spacegroup": 2
},
{
"id": "mp-1188842",
"created_at": "2022-09-04T14:42:55.959575Z",
"structure_string": "Tb1 Co12 B6\n1.0\n3.669184 -4.695471 0.000000\n3.669184 4.695471 0.000000\n-2.339631 0.000000 5.480555\nTb Co B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.132419 0.867581 0.500000 Co\n0.500000 0.132419 0.867581 Co\n0.867581 0.500000 0.132419 Co\n0.500000 0.867581 0.132419 Co\n0.132419 0.500000 0.867581 Co\n0.867581 0.132419 0.500000 Co\n0.543609 0.814044 0.543609 Co\n0.543609 0.543609 0.814044 Co\n0.814044 0.543609 0.543609 Co\n0.456391 0.185956 0.456391 Co\n0.456391 0.456391 0.185956 Co\n0.185956 0.456391 0.456391 Co\n0.767205 0.323999 0.767205 B\n0.767205 0.767205 0.323999 B\n0.323999 0.767205 0.767205 B\n0.232795 0.676001 0.232795 B\n0.232795 0.232795 0.676001 B\n0.676001 0.232795 0.232795 B\n",
"nsites": 19,
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"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-Tb",
"density": 8.186358871447453,
"density_atomic": 0.10061214572661857,
"volume": 188.84399952692036,
"volume_molar": 5.985500772802567,
"formula_full": "Tb1 Co12 B6",
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"updated_at": "2021-11-28T01:35:54.061000Z",
"spacegroup": 166
}
]
}