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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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{
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"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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"spacegroup": 187
},
{
"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",
"nsites": 6,
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"elements": [
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"density_atomic": 0.045290561342351515,
"volume": 132.47793408092204,
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"formula_full": "Ca2 Si4",
"formula_reduced": "CaSi2",
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"spacegroup": 166
},
{
"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",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.045288787355938276,
"volume": 132.48312331359605,
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"formula_full": "Ca2 Si4",
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"spacegroup": 166
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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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"volume": 125.20832486784921,
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"formula_full": "Ca2 Si4",
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"spacegroup": 141
},
{
"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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"density": 3.7485361028511868,
"density_atomic": 0.07259630179476816,
"volume": 275.49612728952195,
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"formula_full": "Ca2 Si4 Sn2 O12",
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{
"id": "jvasp-21352",
"created_at": "2022-09-04T14:37:14.762322Z",
"updated_at": "2022-09-04T14:37:14.762336Z",
"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",
"nsites": 20,
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"elements": [
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"formula_full": "Ca2 Si4 W2 O12",
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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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"formula_full": "Ca2 Sm2 Al6 O14",
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"formula_anonymous": "ABC3D7",
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{
"id": "jvasp-112694",
"created_at": "2022-09-04T14:38:43.408957Z",
"updated_at": "2022-09-04T14:38:43.408997Z",
"structure_string": "Ca2 Sm2 Cr2 O8\n1.0\n6.453499 -0.040112 0.000000\n-4.233633 4.870894 0.000000\n-0.000000 -0.000000 5.559941\nCa Sm Cr O\n2 2 2 8\ndirect\n0.896171 0.103830 0.515259 Ca\n0.103829 0.896170 0.015259 Ca\n0.611502 0.388498 0.481918 Sm\n0.388498 0.611502 0.981918 Sm\n0.249557 0.750442 0.498414 Cr\n0.750443 0.249557 0.998414 Cr\n0.525401 0.977935 0.251468 O\n0.474599 0.022065 0.751468 O\n0.977936 0.525401 0.751468 O\n0.022065 0.474599 0.251468 O\n0.083206 0.916793 0.436542 O\n0.423091 0.576909 0.564930 O\n0.916794 0.083206 0.936542 O\n0.576910 0.423090 0.064930 O\n",
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"volume": 173.8287201910134,
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"formula_full": "Ca2 Sm2 Cr2 O8",
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"spacegroup": 36
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{
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"created_at": "2022-09-04T14:38:36.666497Z",
"updated_at": "2022-09-04T14:38:36.666516Z",
"structure_string": "Ca2 Sm2 Cu2 Cl2 O6\n1.0\n3.907934 0.000000 0.000000\n0.000000 3.907934 0.000000\n0.000000 0.000000 13.432649\nCa Sm Cu Cl O\n2 2 2 2 6\ndirect\n0.499999 0.000000 0.159234 Ca\n0.000000 0.499999 0.840766 Ca\n0.499999 0.000000 0.409923 Sm\n0.000000 0.499999 0.590077 Sm\n0.499999 0.000000 0.722136 Cu\n0.000000 0.499999 0.277864 Cu\n0.499999 0.000000 0.927059 Cl\n0.000000 0.499999 0.072941 Cl\n0.499999 0.499999 0.726366 O\n0.499999 0.499999 0.273634 O\n0.000000 0.000000 0.726366 O\n0.499999 0.499999 0.500000 O\n0.000000 0.000000 0.273634 O\n0.000000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:05.036143Z",
"updated_at": "2022-09-04T14:37:05.036168Z",
"structure_string": "Ca2 Sm4 O8\n1.0\n-0.000003 6.970275 -0.000000\n6.970275 0.000003 -0.000000\n3.485136 3.485138 -4.929505\nCa Sm O\n2 4 8\ndirect\n0.375001 0.125001 0.749999 Ca\n0.625000 0.875001 0.250000 Ca\n0.000000 0.000001 0.500000 Sm\n0.500000 0.500001 -0.000000 Sm\n-0.000000 0.500000 0.000000 Sm\n0.000000 0.500001 0.500000 Sm\n0.238768 0.261142 0.022444 O\n0.783586 0.261234 0.477556 O\n0.238859 0.261212 0.477556 O\n0.761213 0.283587 0.977555 O\n0.238788 0.716415 0.022444 O\n0.761142 0.738790 0.522443 O\n0.216415 0.738768 0.522443 O\n0.761234 0.738860 0.977555 O\n",
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"formula_full": "Ca2 Sm4 O8",
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{
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"created_at": "2022-09-04T14:37:08.395154Z",
"updated_at": "2022-09-04T14:37:08.395177Z",
"structure_string": "Ca2 Sm4 S8\n1.0\n7.339086 0.016196 0.000000\n-2.431093 6.924754 0.000000\n-2.453997 -3.470476 5.982988\nCa Sm S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ca\n0.875000 0.125000 0.750000 Ca\n0.121619 0.749999 0.871620 Sm\n0.250000 0.621619 0.371620 Sm\n0.378381 0.250000 0.628381 Sm\n0.750001 0.878380 0.128380 Sm\n0.003919 0.859099 0.501743 S\n0.002176 0.357356 0.498257 S\n0.496081 0.997824 0.855181 S\n0.140900 0.142643 0.144819 S\n0.359100 0.503919 0.001743 S\n0.642644 0.640900 0.644819 S\n0.497825 0.996081 0.355181 S\n0.857357 0.502175 0.998257 S\n",
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"formula_full": "Ca2 Sm4 S8",
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}
]
}