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{
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{
"id": "jvasp-40153",
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{
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{
"id": "jvasp-40202",
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"updated_at": "2022-09-04T14:38:29.971155Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 6.784634 -0.014485\n6.878693 0.000000 0.000000\n0.000000 -2.251303 -7.379244\nCa Sn S\n4 2 8\ndirect\n0.713809 0.250000 0.056433 Ca\n0.286190 0.750000 0.943566 Ca\n0.722656 0.250000 0.552916 Ca\n0.277343 0.750000 0.447083 Ca\n0.241913 0.250000 0.187110 Sn\n0.758086 0.750000 0.812889 Sn\n0.035088 0.250000 0.880853 S\n0.964912 0.750000 0.119145 S\n0.042223 0.250000 0.392026 S\n0.957777 0.750000 0.607973 S\n0.498882 0.507149 0.251571 S\n0.501117 0.007149 0.748428 S\n0.501117 0.492850 0.748428 S\n0.498882 0.992850 0.251571 S\n",
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"formula_full": "Ca4 Sn2 S8",
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"spacegroup": 11
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{
"id": "jvasp-40193",
"created_at": "2022-09-04T14:38:03.553007Z",
"updated_at": "2022-09-04T14:38:03.553028Z",
"structure_string": "Ca2 Sn1 S4\n1.0\n3.515815 -3.515815 0.000000\n3.515815 3.515815 0.000000\n-3.515815 0.000000 7.079173\nCa Sn S\n2 1 4\ndirect\n0.364775 0.364775 0.729549 Ca\n0.635224 0.635224 0.270450 Ca\n0.000000 0.000000 0.000000 Sn\n0.499999 0.000000 0.000000 S\n0.000000 0.499999 0.000000 S\n0.176658 0.176658 0.353314 S\n0.823341 0.823341 0.646685 S\n",
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"formula_full": "Ca2 Sn1 S4",
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"spacegroup": 139
},
{
"id": "jvasp-40213",
"created_at": "2022-09-04T14:37:52.856220Z",
"updated_at": "2022-09-04T14:37:52.856234Z",
"structure_string": "Ca2 Sn1 S4\n1.0\n4.157724 -4.157724 -0.000000\n4.157724 4.157724 0.000000\n-4.157724 0.000000 6.128093\nCa Sn S\n2 1 4\ndirect\n0.250000 0.749999 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.749999 0.250000 0.500000 Sn\n0.380872 0.916536 0.253296 S\n0.872423 0.336758 0.253296 S\n0.663241 0.619128 0.746704 S\n0.083463 0.127576 0.746704 S\n",
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{
"id": "jvasp-40216",
"created_at": "2022-09-04T14:37:58.455101Z",
"updated_at": "2022-09-04T14:37:58.455118Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n8.619524 -0.000000 0.000000\n0.000000 8.619524 0.000000\n-0.000000 -0.000000 9.064868\nCa Sn S\n8 4 16\ndirect\n0.260647 0.000000 0.250000 Ca\n0.739353 0.000000 0.750000 Ca\n0.000000 0.260647 0.500000 Ca\n0.000000 0.739353 0.000000 Ca\n0.239810 0.239810 0.875000 Ca\n0.760189 0.760189 0.375000 Ca\n0.760189 0.239810 0.125000 Ca\n0.239810 0.760189 0.625000 Ca\n0.500000 0.748874 0.000000 Sn\n0.500000 0.251126 0.500000 Sn\n0.748874 0.500000 0.750000 Sn\n0.251126 0.500000 0.250000 Sn\n0.456926 0.729099 0.276563 S\n0.543073 0.270901 0.776563 S\n0.270901 0.543073 -0.026563 S\n0.729099 0.456926 0.473437 S\n0.543073 0.729099 0.723437 S\n0.456926 0.270901 0.223437 S\n0.733417 0.933775 0.050332 S\n0.933775 0.733417 0.699668 S\n0.066225 0.733417 0.300332 S\n0.933775 0.266583 0.800332 S\n0.266583 0.933775 -0.050332 S\n0.733417 0.066225 0.449668 S\n0.270901 0.456926 0.526563 S\n0.066225 0.266583 0.199668 S\n0.266583 0.066225 0.550332 S\n0.729099 0.543073 0.026563 S\n",
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"formula_full": "Ca8 Sn4 S16",
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{
"id": "jvasp-40157",
"created_at": "2022-09-04T14:38:02.063649Z",
"updated_at": "2022-09-04T14:38:02.063685Z",
"structure_string": "Ca6 Sn3 S12\n1.0\n5.857448 -10.145399 -0.000000\n5.857448 10.145399 0.000000\n0.000000 0.000000 3.930976\nCa Sn S\n6 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500001 Ca\n0.666667 0.333333 0.500001 Ca\n0.709906 0.709906 0.500001 Ca\n0.290094 0.000000 0.500001 Ca\n0.000000 0.290094 0.500001 Ca\n0.341115 0.341115 0.000000 Sn\n0.658885 0.000000 0.000000 Sn\n0.000000 0.658885 0.000000 Sn\n0.198935 0.444811 0.000000 S\n0.754126 0.555190 0.000000 S\n0.801065 0.245875 0.000000 S\n0.444811 0.198935 0.000000 S\n0.000000 0.522598 0.500001 S\n0.827254 0.000000 0.500001 S\n0.477402 0.477402 0.500001 S\n0.000000 0.827254 0.500001 S\n0.245875 0.801065 0.000000 S\n0.172746 0.172746 0.500001 S\n0.522598 0.000000 0.500001 S\n0.555190 0.754126 0.000000 S\n",
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},
{
"id": "jvasp-40200",
"created_at": "2022-09-04T14:38:02.073834Z",
"updated_at": "2022-09-04T14:38:02.073856Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n6.998026 -0.000000 0.000000\n-0.000000 8.450825 0.000000\n0.000000 0.000000 12.699088\nCa Sn S\n8 4 16\ndirect\n0.750000 0.093316 0.345008 Ca\n0.750000 0.593316 0.154992 Ca\n0.250000 0.906684 0.654992 Ca\n0.250000 0.406684 0.845008 Ca\n0.750000 0.379717 0.573591 Ca\n0.750000 0.879717 0.926409 Ca\n0.250000 0.620284 0.426409 Ca\n0.250000 0.120284 0.073591 Ca\n0.250000 0.219248 0.467275 Sn\n0.250000 0.719248 0.032725 Sn\n0.750000 0.780753 0.532725 Sn\n0.750000 0.280753 0.967275 Sn\n0.750000 0.763831 0.344822 S\n0.750000 0.263831 0.155178 S\n0.250000 0.446614 0.079719 S\n0.250000 0.946614 0.420281 S\n0.750000 0.553387 0.920282 S\n0.750000 0.053386 0.579719 S\n0.513206 0.861607 0.109854 S\n0.986794 0.861607 0.109854 S\n0.013206 0.138394 0.890147 S\n0.486794 0.638394 0.609854 S\n0.486794 0.138394 0.890147 S\n0.013206 0.638394 0.609854 S\n0.250000 0.736170 0.844822 S\n0.513206 0.361606 0.390147 S\n0.986794 0.361606 0.390147 S\n0.250000 0.236170 0.655178 S\n",
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"spacegroup": 62
},
{
"id": "jvasp-40189",
"created_at": "2022-09-04T14:38:01.249438Z",
"updated_at": "2022-09-04T14:38:01.249467Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 5.022217 -3.497761\n0.000000 -5.022217 -3.497761\n-9.726222 0.000000 0.000000\nCa Sn S\n4 2 8\ndirect\n0.140387 0.524809 0.250000 Ca\n0.524809 0.140387 0.750000 Ca\n0.796083 0.796083 0.500000 Ca\n0.796083 0.796083 0.000000 Ca\n0.541534 0.097955 0.250000 Sn\n0.097955 0.541534 0.750000 Sn\n0.925167 0.051911 0.250000 S\n0.051911 0.925167 0.750000 S\n0.618052 0.510241 0.250000 S\n0.510241 0.618052 0.750000 S\n0.347874 0.880383 0.448958 S\n0.880383 0.347874 0.551041 S\n0.347874 0.880383 0.051041 S\n0.880383 0.347874 0.948958 S\n",
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"formula_full": "Ca4 Sn2 S8",
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},
{
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"updated_at": "2022-09-04T14:38:03.456575Z",
"structure_string": "Ca4 Sn2 O8\n1.0\n3.299105 0.000000 0.000000\n0.000000 5.781592 0.000000\n0.000000 -0.000000 9.759380\nCa Sn O\n4 2 8\ndirect\n0.499999 0.070795 0.318424 Ca\n0.499999 0.929205 0.681576 Ca\n0.499999 0.429205 0.818424 Ca\n0.499999 0.570795 0.181576 Ca\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.136268 0.805772 O\n0.000000 0.863731 0.194228 O\n0.000000 0.636268 0.694228 O\n0.000000 0.363731 0.305772 O\n0.499999 0.270289 0.548480 O\n0.499999 0.729711 0.451520 O\n0.499999 0.229711 0.048480 O\n0.499999 0.770289 0.951520 O\n",
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},
{
"id": "jvasp-11550",
"created_at": "2022-09-04T14:37:19.759536Z",
"updated_at": "2022-09-04T14:37:19.759563Z",
"structure_string": "Ca4 Sn2 N4\n1.0\n5.118207 -0.002328 0.003337\n-2.556454 5.551934 -0.143010\n-0.005479 -2.694550 6.279328\nCa Sn N\n4 2 4\ndirect\n0.327816 0.666928 0.415651 Ca\n0.658762 0.328818 0.584014 Ca\n0.981924 0.969660 0.257673 Ca\n0.010131 0.026079 0.741997 Ca\n0.725282 0.299209 0.113554 Sn\n0.423931 0.696512 0.886106 Sn\n0.790067 0.646002 0.399472 N\n0.141933 0.349732 0.600191 N\n0.473393 0.015706 0.776946 N\n0.455556 -0.019973 0.222709 N\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.27032722975132,
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"volume": 176.44648142278655,
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"formula_full": "Ca4 Sn2 N4",
"formula_reduced": "Ca2SnN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 5
},
{
"id": "jvasp-40101",
"created_at": "2022-09-04T14:37:48.292065Z",
"updated_at": "2022-09-04T14:37:48.292073Z",
"structure_string": "Ca2 Sn1 Hg1\n1.0\n-0.000000 3.804229 3.804229\n3.804229 -0.000000 3.804229\n3.804229 3.804229 -0.000000\nCa Sn Hg\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Sn\n0.250000 0.250000 0.250000 Hg\n",
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],
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"volume": 110.11080847652138,
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"formula_full": "Ca2 Sn1 Hg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}