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{
"id": "jvasp-9671",
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"structure_string": "Ca2 Sb4 O8\n1.0\n6.725809 -0.624638 0.026753\n-0.712306 6.717121 0.035910\n-3.030450 -3.076242 5.194411\nCa Sb O\n2 4 8\ndirect\n0.125235 0.875227 0.750001 Ca\n0.875012 0.125000 0.249995 Ca\n0.509392 0.000645 0.451094 Sb\n0.441675 0.490547 0.491260 Sb\n-0.000724 0.450388 0.008706 Sb\n0.549583 0.558358 0.048948 Sb\n0.702603 0.320881 0.009275 O\n0.311597 0.193337 0.490746 O\n0.806568 0.297311 0.618229 O\n0.057825 0.174642 0.003330 O\n0.171321 0.554495 0.496664 O\n0.825358 0.828685 0.383192 O\n0.679064 0.688344 -0.118274 O\n0.445484 0.942135 0.116827 O\n",
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{
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"structure_string": "Ca2 Sb4 O8\n1.0\n6.773830 -0.393449 -0.047767\n3.046179 6.063032 -0.047767\n3.234334 1.867344 5.281645\nCa Sb O\n2 4 8\ndirect\n0.125000 0.624999 0.625000 Ca\n0.625000 0.124999 0.625000 Ca\n0.020512 0.020512 0.979488 Sb\n0.229487 0.229487 0.270513 Sb\n0.625000 0.625000 0.124999 Sb\n0.625000 0.624999 0.625000 Sb\n0.371143 0.371143 0.378843 O\n0.406319 0.843200 0.375241 O\n0.371143 0.371142 0.878871 O\n0.843201 0.406318 0.375241 O\n0.406800 0.843680 0.874759 O\n0.843681 0.406799 0.874759 O\n0.878857 0.878856 0.371129 O\n0.878857 0.878856 0.871157 O\n",
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"formula_full": "Ca2 Sb4 O8",
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{
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"updated_at": "2022-09-04T14:36:07.098729Z",
"structure_string": "Ca2 Sc1 Be1\n1.0\n-2.320015 2.320015 4.729089\n2.320015 -2.320015 4.729089\n2.320015 2.320015 -4.729089\nCa Sc Be\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.250000 0.749999 0.499999 Sc\n0.749999 0.250000 0.499999 Be\n",
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"volume": 101.81671111703379,
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"formula_full": "Ca2 Sc1 Be1",
"formula_reduced": "Ca2ScBe",
"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-74281",
"created_at": "2022-09-04T14:35:57.580247Z",
"updated_at": "2022-09-04T14:35:57.580265Z",
"structure_string": "Ca2 Sc1 Be1\n1.0\n4.838405 0.000000 -0.000000\n0.000000 4.838405 0.000000\n-0.000000 -0.000000 4.378680\nCa Sc Be\n2 1 1\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Be\n",
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"formula_full": "Ca2 Sc1 Be1",
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},
{
"id": "jvasp-36385",
"created_at": "2022-09-04T14:37:27.690924Z",
"updated_at": "2022-09-04T14:37:27.690952Z",
"structure_string": "Ca2 Si1\n1.0\n3.569385 3.569385 0.000000\n3.569385 -0.000000 -3.569385\n0.000000 3.569385 -3.569385\nCa Si\n2 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.749999 0.749999 0.749999 Ca\n0.000000 0.000000 0.000000 Si\n",
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{
"id": "jvasp-8175",
"created_at": "2022-09-04T14:36:54.334007Z",
"updated_at": "2022-09-04T14:36:54.334035Z",
"structure_string": "Ca2 Si1 O4\n1.0\n3.446938 -0.000000 -1.007575\n-0.294524 3.434332 -1.007575\n-0.005180 -0.005644 6.382094\nCa Si O\n2 1 4\ndirect\n0.646694 0.646693 0.293386 Ca\n0.353308 0.353308 0.706613 Ca\n0.000000 0.000000 0.000000 Si\n0.500000 -0.000000 -0.000000 O\n0.000001 0.500000 -0.000000 O\n0.843998 0.843996 0.687991 O\n0.156004 0.156004 0.312008 O\n",
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"formula_full": "Ca2 Si1 O4",
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{
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"updated_at": "2022-09-04T14:36:31.018333Z",
"structure_string": "Ca2 Si2\n1.0\n3.908106 -0.000000 0.000000\n0.000000 4.185835 -1.745501\n-0.000000 -0.032394 5.814029\nCa Si\n2 2\ndirect\n0.250000 0.861161 0.722318 Ca\n0.750001 0.138841 0.277683 Ca\n0.250000 0.570555 0.141108 Si\n0.750001 0.429447 0.858893 Si\n",
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{
"id": "jvasp-19760",
"created_at": "2022-09-04T14:38:16.231138Z",
"updated_at": "2022-09-04T14:38:16.231156Z",
"structure_string": "Ca2 Si2\n1.0\n3.908106 0.000000 -0.000000\n0.000000 4.185835 -1.745501\n-0.000000 -0.032394 5.814029\nCa Si\n2 2\ndirect\n0.250000 0.861161 0.722318 Ca\n0.750001 0.138841 0.277683 Ca\n0.250000 0.570555 0.141108 Si\n0.750001 0.429447 0.858893 Si\n",
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{
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"created_at": "2022-09-04T14:38:30.449376Z",
"updated_at": "2022-09-04T14:38:30.449411Z",
"structure_string": "Ca2 Si2 Ni4\n1.0\n1.999755 -3.463676 -0.000000\n1.999755 3.463676 -0.000000\n-0.000000 -0.000000 9.773641\nCa Si Ni\n2 2 4\ndirect\n0.666666 0.333332 0.250000 Ca\n0.333332 0.666666 0.750000 Ca\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.666666 0.333332 0.542636 Ni\n0.333332 0.666666 0.457364 Ni\n0.333332 0.666666 0.042636 Ni\n0.666666 0.333332 0.957364 Ni\n",
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{
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"structure_string": "Ca2 Si2 O6\n1.0\n4.412638 -0.000000 2.540909\n1.496775 4.168321 2.502676\n0.008617 0.017652 5.087066\nCa Si O\n2 2 6\ndirect\n0.750000 0.749128 0.750873 Ca\n0.250000 0.250871 0.249130 Ca\n0.500000 0.500000 0.500001 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.213198 0.286802 O\n0.250000 0.786801 0.713200 O\n0.768873 0.731127 0.231128 O\n0.731128 0.268873 0.768874 O\n0.268873 0.731127 0.231128 O\n0.231127 0.268873 0.768874 O\n",
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{
"id": "jvasp-4426",
"created_at": "2022-09-04T14:38:15.132745Z",
"updated_at": "2022-09-04T14:38:15.132782Z",
"structure_string": "Ca2 Si2 O6\n1.0\n5.082082 0.000000 0.000000\n0.000000 5.082082 0.000000\n0.000000 0.000000 3.614326\nCa Si O\n2 2 6\ndirect\n0.500000 0.000000 0.500001 Ca\n0.000000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.766089 0.266089 0.000000 O\n0.266089 0.233911 0.000000 O\n0.733911 0.766089 0.000000 O\n0.233911 0.733911 0.000000 O\n0.500000 0.500000 0.500001 O\n0.000000 0.000000 0.500001 O\n",
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"formula_full": "Ca2 Si2 O6",
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"spacegroup": 127
},
{
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"created_at": "2022-09-04T14:37:07.107691Z",
"updated_at": "2022-09-04T14:37:07.107735Z",
"structure_string": "Ca2 Si2 Sn2 O10\n1.0\n5.462041 0.016370 -1.319012\n-1.970658 5.094181 -1.319012\n-0.018214 -0.026661 7.205002\nCa Si Sn O\n2 2 2 10\ndirect\n0.838090 0.161910 0.250000 Ca\n0.161910 0.838090 0.750000 Ca\n0.818513 0.181488 0.750000 Si\n0.181487 0.818512 0.250000 Si\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.399235 0.825128 0.129264 O\n0.174871 0.600764 0.370736 O\n0.600765 0.174872 0.870736 O\n0.825129 0.399236 0.629264 O\n0.759878 0.893358 0.584872 O\n0.106643 0.240122 0.915128 O\n0.589841 0.410159 0.250000 O\n0.410159 0.589842 0.750000 O\n0.893358 0.759878 0.084872 O\n0.240122 0.106642 0.415128 O\n",
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