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{
"id": "jvasp-111825",
"created_at": "2022-09-04T14:38:52.315353Z",
"updated_at": "2022-09-04T14:38:52.315383Z",
"structure_string": "Ca2 Sm2 Al6 O14\n1.0\n7.781663 -0.007141 0.000000\n-0.076513 7.781290 0.000000\n0.000000 0.000000 5.111727\nCa Sm Al O\n2 2 6 14\ndirect\n0.659283 0.659283 0.483487 Ca\n0.340717 0.340717 0.483487 Ca\n0.837994 0.162006 0.510429 Sm\n0.162006 0.837994 0.510429 Sm\n0.500000 0.000000 0.003762 Al\n0.000000 0.500000 0.003762 Al\n0.854611 0.854611 0.041341 Al\n0.643400 0.356600 0.956817 Al\n0.145389 0.145389 0.041341 Al\n0.356600 0.643400 0.956817 Al\n0.912500 0.662417 0.202355 O\n0.595975 0.157575 0.799983 O\n0.087500 0.337583 0.202355 O\n0.404025 0.842425 0.799983 O\n0.157575 0.595975 0.799983 O\n0.337583 0.087500 0.202355 O\n0.647104 0.352896 0.297661 O\n0.662417 0.912500 0.202355 O\n0.352896 0.647104 0.297661 O\n0.135153 0.135153 0.699458 O\n0.500000 0.500000 0.813188 O\n0.864847 0.864847 0.699458 O\n0.842425 0.404025 0.799983 O\n0.000000 0.000000 0.191557 O\n",
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{
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"structure_string": "Ca2 Si4 W2 O12\n1.0\n4.943198 -0.053343 0.961701\n1.042048 6.732058 0.965328\n-0.174646 0.386164 6.867220\nCa Si W O\n2 4 2 12\ndirect\n0.750000 0.278863 0.721137 Ca\n0.250001 0.721137 0.278864 Ca\n0.290896 0.206220 0.397814 Si\n0.209103 0.602186 0.793780 Si\n0.790896 0.397815 0.206220 Si\n0.709104 0.793780 0.602186 Si\n0.249998 0.066039 0.933962 W\n0.749999 0.933964 0.066038 W\n0.639566 0.942565 0.767435 O\n0.860434 0.232565 0.057435 O\n0.677494 0.622440 0.112577 O\n0.822506 0.887425 0.377560 O\n0.322505 0.377559 0.887423 O\n0.942872 0.601836 0.678360 O\n0.057127 0.398164 0.321640 O\n0.442873 0.678360 0.601837 O\n0.360433 0.057436 0.232565 O\n0.557128 0.321641 0.398163 O\n0.177494 0.112575 0.622440 O\n0.139567 0.767436 0.942565 O\n",
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"elements": [
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],
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"formula_full": "Ca2 Si4 W2 O12",
"formula_reduced": "CaSi2WO6",
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"spacegroup": 15
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{
"id": "jvasp-21299",
"created_at": "2022-09-04T14:37:06.383862Z",
"updated_at": "2022-09-04T14:37:06.383882Z",
"structure_string": "Ca2 Si4 Sn2 O12\n1.0\n5.351793 0.016890 1.121452\n1.292868 7.098385 0.742865\n-0.049108 0.099068 7.252462\nCa Si Sn O\n2 4 2 12\ndirect\n0.749999 0.331511 0.668490 Ca\n0.250001 0.668490 0.331512 Ca\n0.246491 0.176687 0.375734 Si\n0.253507 0.624267 0.823313 Si\n0.746491 0.375734 0.176687 Si\n0.753508 0.823313 0.624266 Si\n0.249999 0.121757 0.878244 Sn\n0.749999 0.878246 0.121756 Sn\n0.666011 0.030989 0.697835 O\n0.833988 0.302164 0.969011 O\n0.658161 0.602105 0.184394 O\n0.841838 0.815608 0.397895 O\n0.341838 0.397895 0.815606 O\n0.023295 0.694838 0.692079 O\n-0.023296 0.305163 0.307921 O\n0.523295 0.692079 0.694838 O\n0.333987 0.969012 0.302165 O\n0.476705 0.307922 0.305162 O\n0.158162 0.184393 0.602105 O\n0.166013 0.697837 0.030989 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Ca2 Si4 Sn2 O12",
"formula_reduced": "CaSi2SnO6",
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{
"id": "jvasp-86381",
"created_at": "2022-09-04T14:36:08.182044Z",
"updated_at": "2022-09-04T14:36:08.182064Z",
"structure_string": "Ca2 Si4\n1.0\n-1.946080 -3.370710 -0.000000\n1.946080 -3.370710 -0.000000\n0.000000 -2.247141 10.098305\nCa Si\n2 4\ndirect\n0.080270 0.080270 0.759189 Ca\n0.919730 0.919730 0.240811 Ca\n0.182997 0.182997 0.451009 Si\n0.817003 0.817003 0.548991 Si\n0.347514 0.347514 0.957459 Si\n0.652486 0.652486 0.042541 Si\n",
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},
{
"id": "jvasp-85882",
"created_at": "2022-09-04T14:36:09.356919Z",
"updated_at": "2022-09-04T14:36:09.356943Z",
"structure_string": "Ca2 Si4\n1.0\n-1.946055 -3.370666 -0.000000\n1.946055 -3.370666 -0.000000\n0.000000 -2.247111 10.098171\nCa Si\n2 4\ndirect\n0.080268 0.080268 0.759194 Ca\n0.919733 0.919733 0.240806 Ca\n0.182995 0.182995 0.451013 Si\n0.817006 0.817006 0.548987 Si\n0.347510 0.347510 0.957472 Si\n0.652491 0.652491 0.042528 Si\n",
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{
"id": "jvasp-19868",
"created_at": "2022-09-04T14:36:57.110905Z",
"updated_at": "2022-09-04T14:36:57.110933Z",
"structure_string": "Ca2 Si4\n1.0\n4.110363 0.000000 -1.242332\n-0.375487 4.093178 -1.242332\n0.005318 0.005828 7.438509\nCa Si\n2 4\ndirect\n0.624999 0.875001 0.750001 Ca\n0.375000 0.125000 0.250000 Ca\n0.210126 0.460127 0.920254 Si\n0.960125 0.710127 0.420254 Si\n0.039874 0.289874 0.579747 Si\n0.789873 0.539874 0.079747 Si\n",
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"formula_full": "Ca2 Si4",
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"spacegroup": 141
},
{
"id": "jvasp-108949",
"created_at": "2022-09-04T14:38:18.990976Z",
"updated_at": "2022-09-04T14:38:18.990993Z",
"structure_string": "Ca2 Si3 Ni1\n1.0\n3.987452 0.000000 0.000000\n-1.993726 3.453234 0.000000\n-0.000000 -0.000000 8.685476\nCa Si Ni\n2 3 1\ndirect\n0.333332 0.666666 0.234648 Ca\n0.333332 0.666666 0.765353 Ca\n0.666666 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.666666 0.333333 -0.000000 Ni\n",
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"formula_full": "Ca2 Si3 Ni1",
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},
{
"id": "jvasp-85698",
"created_at": "2022-09-04T14:35:43.247497Z",
"updated_at": "2022-09-04T14:35:43.247524Z",
"structure_string": "Ca2 Si2 Sn2 O10\n1.0\n6.647830 -0.064934 -2.809800\n-0.044925 4.526417 3.397631\n0.028845 -4.466036 3.295044\nCa Si Sn O\n2 2 2 10\ndirect\n0.781296 0.829742 0.151371 Ca\n0.218702 0.170257 0.848628 Ca\n0.252088 0.822539 0.187002 Si\n0.747910 0.177460 0.812997 Si\n0.499999 0.499999 0.499999 Sn\n-0.000001 0.499999 0.499999 Sn\n0.248907 0.414866 0.595601 O\n0.751091 0.585133 0.404398 O\n0.073138 0.750976 0.903986 O\n0.926861 0.249023 0.096013 O\n0.403970 0.112210 0.230449 O\n0.596029 0.887789 0.769549 O\n0.627682 0.390749 0.818408 O\n0.372316 0.609250 0.181590 O\n0.865726 0.166911 0.585713 O\n0.134272 0.833088 0.414285 O\n",
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"formula_full": "Ca2 Si2 Sn2 O10",
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{
"id": "jvasp-10005",
"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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"formula_full": "Ca2 Si2 Sn2 O10",
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{
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"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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"volume": 93.34921242510278,
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"formula_full": "Ca2 Si2 O6",
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},
{
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"created_at": "2022-09-04T14:37:57.099405Z",
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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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"formula_full": "Ca2 Si2 O6",
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},
{
"id": "jvasp-16342",
"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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"formula_full": "Ca2 Si2 Ni4",
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"spacegroup": 194
}
]
}