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{
"id": "jvasp-11157",
"created_at": "2022-09-04T14:37:15.133912Z",
"updated_at": "2022-09-04T14:37:15.133931Z",
"structure_string": "Cd2 Cu4 Ge2 S8\n1.0\n6.357971 0.000000 0.000000\n0.000000 6.601879 0.000000\n0.000000 0.000000 7.758645\nCd Cu Ge S\n2 4 2 8\ndirect\n0.506593 0.843009 0.500000 Cd\n0.006593 0.156991 0.000000 Cd\n0.004706 0.671897 0.749198 Cu\n0.504706 0.328103 0.249198 Cu\n0.504706 0.328103 0.750802 Cu\n0.004706 0.671897 0.250802 Cu\n0.009428 0.176475 0.500000 Ge\n0.509428 0.823525 0.000000 Ge\n0.103856 0.843038 0.500000 S\n0.603855 0.156962 0.000000 S\n0.651409 0.204062 0.500000 S\n0.151409 0.795938 0.000000 S\n0.642151 0.654826 0.768337 S\n0.642151 0.654826 0.231664 S\n0.142151 0.345174 0.268337 S\n0.142151 0.345174 0.731664 S\n",
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{
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"updated_at": "2022-09-04T14:37:04.825485Z",
"structure_string": "Cd1 Cu2 Ge1 Se4\n1.0\n5.290163 0.000000 -2.440792\n-1.126142 5.168910 -2.440792\n-0.000187 -0.000233 6.952927\nCd Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.250000 0.500000 Cu\n0.250000 0.750000 0.500001 Cu\n0.500000 0.500000 0.000000 Ge\n0.403486 0.403486 0.271734 Se\n0.596513 0.131753 0.728267 Se\n0.131752 0.596514 0.728267 Se\n0.868247 0.868248 0.271734 Se\n",
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"formula_full": "Cd1 Cu2 Ge1 Se4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-90411",
"created_at": "2022-09-04T14:35:41.862374Z",
"updated_at": "2022-09-04T14:35:41.862390Z",
"structure_string": "Cd1 Cu2 Ge1 Te4\n1.0\n6.233132 -0.000000 -0.000000\n-0.000000 6.233132 -0.000000\n-3.116565 -3.116565 6.050203\nCd Cu Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.875551 0.875551 0.275920 Te\n0.400369 0.400369 0.275920 Te\n0.124449 0.599632 0.724080 Te\n0.599632 0.124449 0.724080 Te\n",
"nsites": 8,
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],
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"density": 5.810655306196541,
"density_atomic": 0.03403356096772975,
"volume": 235.0620908457247,
"volume_molar": 17.69471248016077,
"formula_full": "Cd1 Cu2 Ge1 Te4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-49988",
"created_at": "2022-09-04T14:38:35.693860Z",
"updated_at": "2022-09-04T14:38:35.693881Z",
"structure_string": "Cd2 Cu4 O6\n1.0\n3.653466 0.000000 0.000000\n0.000000 4.035939 0.000000\n0.000000 0.000000 9.929817\nCd Cu O\n2 4 6\ndirect\n0.327313 0.000000 0.500000 Cd\n0.672688 0.500000 0.000000 Cd\n0.154037 0.000000 0.835578 Cu\n0.154037 0.000000 0.164422 Cu\n0.845964 0.500000 0.335578 Cu\n0.845964 0.500000 0.664422 Cu\n0.422947 0.000000 0.000000 O\n0.885568 0.000000 0.330547 O\n0.885568 0.000000 0.669453 O\n0.577054 0.500000 0.500000 O\n0.114433 0.500000 0.830547 O\n0.114433 0.500000 0.169453 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cd-Cu-O",
"density": 6.521204902887605,
"density_atomic": 0.08195780858701678,
"volume": 146.41679916635744,
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"formula_full": "Cd2 Cu4 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 59
},
{
"id": "jvasp-80320",
"created_at": "2022-09-04T14:37:14.131274Z",
"updated_at": "2022-09-04T14:37:14.131295Z",
"structure_string": "Cd1 Cu2 Rh1\n1.0\n-8.539961 0.063886 -4.826220\n-8.618654 0.042969 4.946275\n-5.774601 8.087167 0.020231\nCd Cu Rh\n1 2 1\ndirect\n0.500000 -0.000000 0.000000 Cd\n0.757457 0.000118 0.000119 Cu\n0.242542 0.999881 0.999882 Cu\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"formula_full": "Cd1 Cu2 Rh1",
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{
"id": "jvasp-9793",
"created_at": "2022-09-04T14:37:16.089657Z",
"updated_at": "2022-09-04T14:37:16.089677Z",
"structure_string": "Cd2 Cu4 Si2 S8\n1.0\n6.298310 0.000000 0.000000\n0.000000 6.495611 0.000000\n0.000000 0.000000 7.656219\nCd Cu Si S\n2 4 2 8\ndirect\n0.126991 0.652239 0.000000 Cd\n0.626991 0.347761 0.500000 Cd\n0.130512 0.175780 0.748353 Cu\n0.630512 0.824220 0.751647 Cu\n0.130512 0.175780 0.251647 Cu\n0.630512 0.824220 0.248353 Cu\n0.122914 0.680507 0.500000 Si\n0.622914 0.319493 0.000000 Si\n0.032688 0.359357 0.500000 S\n0.464907 0.707922 0.500000 S\n0.964907 0.292078 0.000000 S\n0.495738 0.159492 0.224194 S\n0.495738 0.159492 0.775806 S\n0.995738 0.840508 0.724194 S\n0.532689 0.640643 0.000000 S\n0.995738 0.840508 0.275806 S\n",
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"density_atomic": 0.05108125912711227,
"volume": 313.22642145889705,
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"formula_full": "Cd2 Cu4 Si2 S8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 31
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{
"id": "jvasp-91730",
"created_at": "2022-09-04T14:36:09.090677Z",
"updated_at": "2022-09-04T14:36:09.090708Z",
"structure_string": "Cd1 Cu2 Sn1 S4\n1.0\n5.618191 -0.000000 -0.000000\n-0.000000 5.618191 -0.000000\n-2.809095 -2.809095 5.490334\nCd Cu Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.882998 0.882998 0.280254 S\n0.397256 0.397256 0.280254 S\n0.117002 0.602744 0.719746 S\n0.602744 0.117002 0.719746 S\n",
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"density_atomic": 0.046163446201953735,
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"formula_full": "Cd1 Cu2 Sn1 S4",
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"formula_anonymous": "ABC2D4",
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},
{
"id": "jvasp-17431",
"created_at": "2022-09-04T14:37:36.976531Z",
"updated_at": "2022-09-04T14:37:36.976552Z",
"structure_string": "Cd1 Cu2 Sn1 Se4\n1.0\n5.375027 -0.000000 -2.447910\n-1.114835 5.258142 -2.447910\n0.005399 0.006663 7.136946\nCd Cu Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250001 0.749999 0.500000 Cu\n0.750001 0.250000 0.500000 Cu\n0.500001 0.500000 0.000000 Sn\n0.395418 0.395417 0.281817 Se\n0.886401 0.886399 0.281817 Se\n0.113601 0.604582 0.718184 Se\n0.604583 0.113600 0.718184 Se\n",
"nsites": 8,
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],
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"volume": 201.88438952744755,
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"formula_full": "Cd1 Cu2 Sn1 Se4",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-94799",
"created_at": "2022-09-04T14:35:52.955686Z",
"updated_at": "2022-09-04T14:35:52.955731Z",
"structure_string": "Cd1 Cu2 Sn1 Te4\n1.0\n6.301917 0.000000 -0.000000\n-0.000000 6.301917 0.000000\n-3.150959 -3.150959 6.228555\nCd Cu Sn Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.891162 0.891162 0.284206 Te\n0.393044 0.393044 0.284206 Te\n0.108838 0.606956 0.715794 Te\n0.606956 0.108838 0.715794 Te\n",
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{
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"created_at": "2022-09-04T14:36:50.233559Z",
"updated_at": "2022-09-04T14:36:50.233575Z",
"structure_string": "Cd1 Cu3 Ni1 Se4\n1.0\n5.776183 0.000000 0.000000\n0.000000 5.776183 0.000000\n-0.000000 0.000000 5.776183\nCd Cu Ni Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Cd\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.235616 0.235616 0.235616 Se\n0.764384 0.764384 0.235616 Se\n0.235616 0.764384 0.764384 Se\n0.764384 0.235616 0.764384 Se\n",
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"formula_anonymous": "ABC3D4",
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},
{
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"created_at": "2022-09-04T14:35:52.901147Z",
"updated_at": "2022-09-04T14:35:52.901165Z",
"structure_string": "Cd1 Cu1 As1\n1.0\n-0.000000 3.138837 3.138837\n3.138837 0.000000 3.138837\n3.138837 3.138837 0.000000\nCd Cu As\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cu\n0.500001 0.500001 0.500001 As\n",
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{
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"created_at": "2022-09-04T14:37:11.115838Z",
"updated_at": "2022-09-04T14:37:11.115868Z",
"structure_string": "Cd2 Cu2 F8\n1.0\n4.900496 0.000000 -2.248094\n-1.031309 4.790747 -2.248094\n-0.013699 -0.016961 6.435346\nCd Cu F\n2 2 8\ndirect\n0.750001 0.750001 0.500002 Cd\n0.250000 0.250000 0.500001 Cd\n0.500000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Cu\n0.946203 0.446203 0.255604 F\n0.690600 0.190600 0.744398 F\n0.053798 0.553798 0.744398 F\n0.190599 0.053798 0.744398 F\n0.309401 0.809401 0.255604 F\n0.446203 0.309401 0.255604 F\n0.809401 0.946203 0.255605 F\n0.553798 0.690600 0.744398 F\n",
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],
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