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{
"id": "jvasp-93257",
"created_at": "2022-09-04T14:36:32.047515Z",
"updated_at": "2022-09-04T14:36:32.047533Z",
"structure_string": "Cd1 Cu2 Se2\n1.0\n-2.007553 -3.477183 -0.000000\n-2.007314 3.477045 0.000208\n0.000375 -0.000217 -6.963889\nCd Cu Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333347 0.666697 0.405707 Cu\n0.666649 0.333301 0.594293 Cu\n0.333367 0.666736 0.756713 Se\n0.666630 0.333262 0.243287 Se\n",
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{
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"created_at": "2022-09-04T14:36:09.090677Z",
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"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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{
"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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"density": 5.544219352862616,
"density_atomic": 0.039626639874066866,
"volume": 201.88438952744755,
"volume_molar": 15.197202637261988,
"formula_full": "Cd1 Cu2 Sn1 Se4",
"formula_reduced": "CdCu2SnSe4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"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",
"nsites": 8,
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"elements": [
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],
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"density": 5.8309962308162495,
"density_atomic": 0.03234128900685569,
"volume": 247.3618166024293,
"volume_molar": 18.620595977864177,
"formula_full": "Cd1 Cu2 Sn1 Te4",
"formula_reduced": "CdCu2SnTe4",
"formula_anonymous": "ABC2D4",
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},
{
"id": "jvasp-104548",
"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",
"nsites": 9,
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],
"chemical_system": "Cd-Cu-Ni-Se",
"density": 5.838326548135368,
"density_atomic": 0.046700300744351886,
"volume": 192.71824499092747,
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"formula_full": "Cd1 Cu3 Ni1 Se4",
"formula_reduced": "CdCu3NiSe4",
"formula_anonymous": "ABC3D4",
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"spacegroup": 215
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{
"id": "jvasp-114747",
"created_at": "2022-09-04T14:38:41.893261Z",
"updated_at": "2022-09-04T14:38:41.893288Z",
"structure_string": "Cd1 F2\n1.0\n3.487733 0.000000 0.000000\n0.000000 3.357818 0.000000\n0.000000 0.000000 4.635259\nCd F\n1 2\ndirect\n0.466667 0.000000 0.000000 Cd\n-0.033334 0.000000 0.739308 F\n-0.033334 0.000000 0.260693 F\n",
"nsites": 3,
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"elements": [
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],
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"density": 4.600924277234323,
"density_atomic": 0.05526457893979652,
"volume": 54.28431841067865,
"volume_molar": 10.896926884325545,
"formula_full": "Cd1 F2",
"formula_reduced": "CdF2",
"formula_anonymous": "AB2",
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"spacegroup": 47
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{
"id": "jvasp-114742",
"created_at": "2022-09-04T14:38:42.925373Z",
"updated_at": "2022-09-04T14:38:42.925397Z",
"structure_string": "Cd1 F2\n1.0\n3.663162 -0.190933 -0.508219\n1.294420 -3.506592 -0.359254\n0.899141 -0.843430 -3.298421\nCd F\n1 2\ndirect\n0.079340 0.077161 0.082943 Cd\n0.816378 0.812789 0.827951 F\n0.342318 0.341520 0.337921 F\n",
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"density": 6.329731349307234,
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"volume": 39.45792082884285,
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"formula_full": "Cd1 F2",
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"spacegroup": 12
},
{
"id": "jvasp-1245",
"created_at": "2022-09-04T14:35:47.121068Z",
"updated_at": "2022-09-04T14:35:47.121107Z",
"structure_string": "Cd1 F2\n1.0\n3.333099 0.000000 1.924366\n1.111033 3.142476 1.924366\n0.000000 0.000000 3.848731\nCd F\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.750001 0.750001 F\n0.250000 0.250000 0.250000 F\n",
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"density": 6.195576646643331,
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"volume": 40.31231517152234,
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"formula_full": "Cd1 F2",
"formula_reduced": "CdF2",
"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"id": "jvasp-114751",
"created_at": "2022-09-04T14:38:43.436932Z",
"updated_at": "2022-09-04T14:38:43.436963Z",
"structure_string": "Cd1 F3\n1.0\n3.704973 0.215835 0.252793\n0.432929 -4.453833 0.527126\n-1.622875 0.596565 -3.593014\nCd F\n1 3\ndirect\n0.830466 0.565697 0.139812 Cd\n0.887666 0.083379 0.232187 F\n0.178581 0.317421 0.806935 F\n0.522038 0.677821 0.533883 F\n",
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"density_atomic": 0.07077939251876886,
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"formula_full": "Cd1 F3",
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"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-75752",
"created_at": "2022-09-04T14:36:16.034108Z",
"updated_at": "2022-09-04T14:36:16.034132Z",
"structure_string": "Cd1 Fe1 As1\n1.0\n0.000000 3.160940 3.160940\n3.160940 0.000000 3.160940\n3.160940 3.160940 0.000000\nCd Fe As\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 As\n",
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"formula_full": "Cd1 Fe1 As1",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-109410",
"created_at": "2022-09-04T14:38:28.255868Z",
"updated_at": "2022-09-04T14:38:28.255957Z",
"structure_string": "Cd1 Fe1 P2 S6\n1.0\n6.052712 -0.005796 0.879201\n-3.230110 5.118764 0.879201\n0.032251 0.058421 6.780218\nCd Fe P S\n1 1 2 6\ndirect\n0.668779 0.331219 0.000000 Cd\n0.325410 0.674589 0.000000 Fe\n0.055408 0.054012 0.827459 P\n0.945987 0.944590 0.172541 P\n0.111677 0.419447 0.745105 S\n0.392598 0.053198 0.743267 S\n0.946800 0.607401 0.256733 S\n0.580552 0.888321 0.254895 S\n0.740788 0.768005 0.751532 S\n0.231993 0.259211 0.248469 S\n",
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"formula_full": "Cd1 Fe1 P2 S6",
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{
"id": "jvasp-75670",
"created_at": "2022-09-04T14:36:04.316551Z",
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"structure_string": "Cd1 Fe2 As1\n1.0\n0.000000 3.140449 3.140449\n3.140449 0.000000 3.140449\n3.140449 3.140449 -0.000000\nCd Fe As\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 As\n",
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