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{
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"results": [
{
"id": "mp-7765",
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"structure_string": "Ba6 Si2 O10\n1.0\n-3.705459 3.705459 5.691319\n3.705459 -3.705459 5.691319\n3.705459 3.705459 -5.691319\nBa Si O\n6 2 10\ndirect\n0.816891 0.316891 0.133782 Ba\n0.316891 0.183109 0.500000 Ba\n0.683109 0.816891 0.500000 Ba\n0.183109 0.683109 0.866218 Ba\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.211029 0.711029 0.246948 O\n0.535919 0.035919 0.246948 O\n0.788971 0.288971 0.753052 O\n0.288971 0.535919 0.500000 O\n0.035919 0.788971 0.500000 O\n0.711029 0.464081 0.500000 O\n0.964081 0.211029 0.500000 O\n0.464081 0.964081 0.753052 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"formula_full": "Ba10 Si8 O28",
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"energy": -344.92364489,
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"updated_at": "2021-11-28T01:34:58.357000Z",
"spacegroup": 128
},
{
"id": "mp-5224",
"created_at": "2022-09-04T14:40:36.508713Z",
"structure_string": "Ba6 Si12 O30\n1.0\n2.365444 11.758046 0.000000\n-2.365444 11.758046 0.000000\n0.000000 1.771225 13.707727\nBa Si O\n6 12 30\ndirect\n0.383076 0.289837 0.435393 Ba\n0.710163 0.616924 0.064607 Ba\n0.616924 0.710163 0.564607 Ba\n0.289837 0.383076 0.935393 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.377304 0.147967 0.179607 Si\n0.852033 0.622696 0.320393 Si\n0.622696 0.852033 0.820393 Si\n0.147967 0.377304 0.679607 Si\n0.482036 0.313324 0.150430 Si\n0.686676 0.517964 0.349570 Si\n0.517964 0.686676 0.849570 Si\n0.313324 0.482036 0.650430 Si\n0.035385 0.831377 0.270734 Si\n0.168623 0.964615 0.229266 Si\n0.964615 0.168623 0.729266 Si\n0.831377 0.035385 0.770734 Si\n0.188454 0.335994 0.280569 O\n0.664006 0.811546 0.219431 O\n0.811546 0.664006 0.719431 O\n0.335994 0.188454 0.780569 O\n0.232497 0.225390 0.094037 O\n0.774610 0.767503 0.405963 O\n0.767503 0.774610 0.905963 O\n0.225390 0.232497 0.594037 O\n0.492962 0.168719 0.135258 O\n0.831281 0.507038 0.364742 O\n0.507038 0.831281 0.864742 O\n0.168719 0.492962 0.635258 O\n0.397104 0.462572 0.049959 O\n0.537428 0.602896 0.450041 O\n0.602896 0.537428 0.950041 O\n0.462572 0.397104 0.549959 O\n0.807519 0.050230 0.179893 O\n0.949770 0.192481 0.320107 O\n0.782503 0.217497 0.750000 O\n0.217497 0.782503 0.250000 O\n0.923516 0.903704 0.878386 O\n0.096296 0.076484 0.621614 O\n0.076484 0.096296 0.121614 O\n0.903704 0.923516 0.378386 O\n0.514567 0.272477 0.748077 O\n0.727523 0.485433 0.751923 O\n0.485434 0.727523 0.251923 O\n0.272477 0.514566 0.248077 O\n0.050230 0.807519 0.679893 O\n0.192481 0.949770 0.820107 O\n",
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"volume": 762.5060046225645,
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"formula_full": "Ba6 Si12 O30",
"formula_reduced": "BaSi2O5",
"formula_anonymous": "AB2C5",
"energy": -386.21146658,
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"updated_at": "2021-11-28T01:34:57.663000Z",
"spacegroup": 15
},
{
"id": "mp-12958",
"created_at": "2022-09-04T14:40:36.357719Z",
"structure_string": "Ba3 Si3 O9\n1.0\n6.931084 -2.810670 0.000000\n6.931084 2.810670 0.000000\n5.791310 0.000000 4.732919\nBa Si O\n3 3 9\ndirect\n0.785997 0.785997 0.785997 Ba\n0.214003 0.214003 0.214003 Ba\n0.000000 0.000000 0.000000 Ba\n0.619152 0.619152 0.619152 Si\n0.380848 0.380848 0.380848 Si\n0.500000 0.500000 0.500000 Si\n0.300516 0.300516 0.724172 O\n0.724172 0.300516 0.300516 O\n0.300516 0.724172 0.300516 O\n0.699484 0.275828 0.699484 O\n0.699484 0.699484 0.275828 O\n0.275828 0.699484 0.699484 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 5.765227565391804,
"density_atomic": 0.08134318458310594,
"volume": 184.40389415384814,
"volume_molar": 7.403374715244098,
"formula_full": "Ba3 Si3 O9",
"formula_reduced": "BaSiO3",
"formula_anonymous": "ABC3",
"energy": -113.2042108,
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"updated_at": "2021-11-28T01:34:56.105000Z",
"spacegroup": 166
},
{
"id": "mp-563032",
"created_at": "2022-09-04T14:43:56.582829Z",
"structure_string": "Ba42 Si4 O10\n1.0\n0.000000 10.650941 10.650941\n10.650941 0.000000 10.650941\n10.650941 10.650941 0.000000\nBa Si O\n42 4 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.794156 0.794156 0.056975 Ba\n0.794156 0.794156 0.354712 Ba\n0.193025 0.455844 0.895288 Ba\n0.125000 0.125000 0.625000 Ba\n0.625867 0.625867 0.374133 Ba\n0.625867 0.374133 0.374133 Ba\n0.875867 0.624133 0.875867 Ba\n0.794156 0.354712 0.794156 Ba\n0.455844 0.193025 0.455844 Ba\n0.193025 0.895288 0.455844 Ba\n0.624133 0.624133 0.875867 Ba\n0.624133 0.875867 0.624133 Ba\n0.250000 0.250000 0.250000 Ba\n0.875867 0.624133 0.624133 Ba\n0.056975 0.794156 0.794156 Ba\n0.794156 0.354712 0.056975 Ba\n0.895288 0.455844 0.193025 Ba\n0.455844 0.455844 0.193025 Ba\n0.455844 0.895288 0.455844 Ba\n0.374133 0.625867 0.625867 Ba\n0.895288 0.193025 0.455844 Ba\n0.374133 0.374133 0.625867 Ba\n0.455844 0.193025 0.895288 Ba\n0.193025 0.455844 0.455844 Ba\n0.794156 0.056975 0.354712 Ba\n0.056975 0.794156 0.354712 Ba\n0.125000 0.125000 0.125000 Ba\n0.624133 0.875867 0.875867 Ba\n0.625867 0.374133 0.625867 Ba\n0.354712 0.794156 0.794156 Ba\n0.455844 0.895288 0.193025 Ba\n0.895288 0.455844 0.455844 Ba\n0.056975 0.354712 0.794156 Ba\n0.625000 0.125000 0.125000 Ba\n0.455844 0.455844 0.895288 Ba\n0.374133 0.625867 0.374133 Ba\n0.354712 0.794156 0.056975 Ba\n0.794156 0.056975 0.794156 Ba\n0.354712 0.056975 0.794156 Ba\n0.125000 0.625000 0.125000 Ba\n0.875867 0.875867 0.624133 Ba\n0.625000 0.125000 0.625000 Si\n0.625000 0.625000 0.125000 Si\n0.125000 0.625000 0.625000 Si\n0.625000 0.625000 0.625000 Si\n0.841761 0.841761 0.841761 O\n0.500000 0.500000 0.500000 O\n0.408239 0.408239 0.775284 O\n0.408239 0.775284 0.408239 O\n0.474716 0.841761 0.841761 O\n0.750000 0.750000 0.750000 O\n0.841761 0.474716 0.841761 O\n0.775284 0.408239 0.408239 O\n0.841761 0.841761 0.474716 O\n0.408239 0.408239 0.408239 O\n",
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"formula_full": "Ba42 Si4 O10",
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"updated_at": "2021-11-28T01:36:28.147000Z",
"spacegroup": 227
},
{
"id": "mp-17612",
"created_at": "2022-09-04T14:39:33.778120Z",
"structure_string": "Ba8 Si4 O16\n1.0\n5.883738 0.000000 0.000000\n0.000000 7.601730 0.000000\n0.000000 0.000000 10.413367\nBa Si O\n8 4 16\ndirect\n0.250000 0.993494 0.305671 Ba\n0.750000 0.006506 0.694329 Ba\n0.250000 0.493494 0.194329 Ba\n0.750000 0.506506 0.805671 Ba\n0.250000 0.161394 0.918388 Ba\n0.750000 0.838606 0.081612 Ba\n0.250000 0.661394 0.581612 Ba\n0.750000 0.338606 0.418388 Ba\n0.250000 0.227279 0.579487 Si\n0.750000 0.772721 0.420513 Si\n0.250000 0.727279 0.920513 Si\n0.750000 0.272721 0.079487 Si\n0.519243 0.694540 0.350105 O\n0.019243 0.305460 0.649895 O\n0.980757 0.194540 0.149895 O\n0.480757 0.805460 0.850105 O\n0.480757 0.305460 0.649895 O\n0.980757 0.694540 0.350105 O\n0.019243 0.805460 0.850105 O\n0.519243 0.194540 0.149895 O\n0.250000 0.306943 0.430061 O\n0.750000 0.693057 0.569939 O\n0.250000 0.806943 0.069939 O\n0.750000 0.193057 0.930061 O\n0.750000 0.489208 0.082008 O\n0.250000 0.510792 0.917992 O\n0.750000 0.989208 0.417992 O\n0.250000 0.010792 0.582008 O\n",
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"formula_full": "Ba8 Si4 O16",
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"updated_at": "2021-11-28T01:34:35.081000Z",
"spacegroup": 62
},
{
"id": "mp-29223",
"created_at": "2022-09-04T14:45:43.569253Z",
"structure_string": "Ba12 Si20 O52\n1.0\n4.780936 0.000000 0.000000\n0.000000 14.037991 0.000000\n0.000000 3.098115 20.278532\nBa Si O\n12 20 52\ndirect\n0.247871 0.435082 0.592413 Ba\n0.747871 0.064918 0.407587 Ba\n0.752129 0.564918 0.407587 Ba\n0.252129 0.935082 0.592413 Ba\n0.704904 0.293387 0.774062 Ba\n0.204904 0.206613 0.225938 Ba\n0.295096 0.706613 0.225938 Ba\n0.795096 0.793387 0.774062 Ba\n0.274947 0.156322 0.948961 Ba\n0.774947 0.343678 0.051039 Ba\n0.725053 0.843678 0.051039 Ba\n0.225053 0.656322 0.948961 Ba\n0.177835 0.182458 0.516847 Si\n0.677835 0.317542 0.483153 Si\n0.822165 0.817542 0.483153 Si\n0.322165 0.682458 0.516847 Si\n0.177120 0.165624 0.674127 Si\n0.677120 0.334376 0.325873 Si\n0.822880 0.834376 0.325873 Si\n0.322880 0.665624 0.674127 Si\n0.681623 0.038581 0.713948 Si\n0.181623 0.461419 0.286052 Si\n0.318377 0.961419 0.286052 Si\n0.818377 0.538581 0.713948 Si\n0.791182 0.020506 0.863474 Si\n0.291182 0.479494 0.136526 Si\n0.208818 0.979494 0.136526 Si\n0.708818 0.520506 0.863474 Si\n0.292482 0.892625 0.906802 Si\n0.792482 0.607375 0.093198 Si\n0.707518 0.107375 0.093198 Si\n0.207518 0.392625 0.906802 Si\n0.851354 0.214574 0.497198 O\n0.351354 0.285426 0.502802 O\n0.148646 0.785426 0.502802 O\n0.648646 0.714574 0.497198 O\n0.265912 0.095175 0.479640 O\n0.765912 0.404825 0.520360 O\n0.734088 0.904825 0.520360 O\n0.234088 0.595175 0.479640 O\n0.190246 0.145552 0.596966 O\n0.690246 0.354448 0.403034 O\n0.809754 0.854448 0.403034 O\n0.309754 0.645552 0.596966 O\n0.263650 0.270885 0.687288 O\n0.763650 0.229115 0.312712 O\n0.736350 0.729115 0.312712 O\n0.236350 0.770885 0.687288 O\n0.851333 0.143004 0.699971 O\n0.351333 0.356996 0.300029 O\n0.148667 0.856996 0.300029 O\n0.648667 0.643004 0.699971 O\n0.749958 0.986834 0.790227 O\n0.352317 0.073258 0.713827 O\n0.647683 0.926742 0.286173 O\n0.147683 0.573258 0.713827 O\n0.743995 0.961238 0.666219 O\n0.243995 0.538762 0.333781 O\n0.256005 0.038762 0.333781 O\n0.756005 0.461238 0.666219 O\n0.721012 0.131062 0.866010 O\n0.221012 0.368938 0.133990 O\n0.278988 0.868938 0.133990 O\n0.778988 0.631062 0.866010 O\n0.283884 0.338622 0.980129 O\n0.783884 0.161378 0.019871 O\n0.716116 0.661378 0.019871 O\n0.216116 0.838622 0.980129 O\n0.225841 0.321365 0.851804 O\n0.725841 0.178635 0.148196 O\n0.774159 0.678635 0.148196 O\n0.274159 0.821365 0.851804 O\n0.886183 0.439327 0.914771 O\n0.386183 0.060673 0.085229 O\n0.113817 0.560673 0.085229 O\n0.613817 0.939327 0.914771 O\n0.382798 0.496571 0.886687 O\n0.882798 0.003429 0.113313 O\n0.617202 0.503429 0.113313 O\n0.117202 0.996571 0.886687 O\n0.750042 0.486834 0.790227 O\n0.250042 0.013166 0.209773 O\n0.249958 0.513166 0.209773 O\n0.852317 0.426742 0.286173 O\n",
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"formula_full": "Ba12 Si20 O52",
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