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{
"id": "jvasp-110606",
"created_at": "2022-09-04T14:38:39.784982Z",
"updated_at": "2022-09-04T14:38:39.785004Z",
"structure_string": "Cd2 Ga1 Cu1 S4\n1.0\n6.876518 0.015200 3.336390\n5.733630 3.796342 3.336390\n-0.026059 -0.007877 6.842833\nCd Ga Cu S\n2 1 1 4\ndirect\n0.002170 0.002170 0.349509 Cd\n0.507353 0.507351 0.815615 Cd\n0.251069 0.251068 0.398412 Ga\n0.746148 0.746146 0.930927 Cu\n0.921822 0.921819 0.753305 S\n0.426156 0.426155 0.236659 S\n0.193486 0.193485 0.135789 S\n0.702017 0.702015 0.629781 S\n",
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"formula_full": "Cd2 Ga1 Cu1 S4",
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{
"id": "jvasp-108799",
"created_at": "2022-09-04T14:38:27.927055Z",
"updated_at": "2022-09-04T14:38:27.927074Z",
"structure_string": "Cd2 Ga1 Ag1 Se4\n1.0\n4.223239 -0.000000 0.000000\n0.000000 7.053313 0.054916\n-0.000000 0.013289 7.504859\nCd Ga Ag Se\n2 1 1 4\ndirect\n0.500000 0.004341 0.170599 Cd\n0.500000 0.461450 0.819639 Cd\n-0.000000 0.480056 0.337774 Ga\n-0.000000 0.979797 0.671047 Ag\n0.500000 0.605445 0.175980 Se\n0.500000 0.093894 0.837085 Se\n-0.000000 0.134863 0.348384 Se\n-0.000000 0.608953 0.639494 Se\n",
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"volume": 223.55035607524573,
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"formula_full": "Cd2 Ga1 Ag1 Se4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 6
},
{
"id": "jvasp-9784",
"created_at": "2022-09-04T14:37:12.190794Z",
"updated_at": "2022-09-04T14:37:12.190811Z",
"structure_string": "Cd4 Ga2 Ag2 S8\n1.0\n6.679733 0.000000 0.000000\n0.000000 6.961780 0.000000\n0.000000 0.000000 8.189083\nCd Ga Ag S\n4 2 2 8\ndirect\n0.486435 0.175441 0.252610 Cd\n0.986434 0.824559 0.752609 Cd\n0.486435 0.175441 0.747390 Cd\n0.986434 0.824559 0.247390 Cd\n0.491122 0.676937 0.500000 Ga\n0.991122 0.323063 0.000000 Ga\n0.989857 0.341004 0.500000 Ag\n0.489858 0.658996 0.000000 Ag\n0.107936 0.634532 0.000000 S\n0.607936 0.365468 0.500000 S\n0.146462 0.677704 0.500000 S\n0.646461 0.322296 0.000000 S\n0.603756 0.824708 0.265588 S\n0.103757 0.175292 0.765588 S\n0.103757 0.175292 0.234411 S\n0.603756 0.824708 0.734411 S\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ag-Cd-Ga-S",
"density": 4.627981107456439,
"density_atomic": 0.04201509128157181,
"volume": 380.815547746239,
"volume_molar": 14.333280200777203,
"formula_full": "Cd4 Ga2 Ag2 S8",
"formula_reduced": "Cd2GaAgS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.3707161356249999,
"spacegroup": 31
},
{
"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",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cd-Fe-P-S",
"density": 3.35246698015531,
"density_atomic": 0.047774106577942496,
"volume": 209.31840941253816,
"volume_molar": 12.60544925141614,
"formula_full": "Cd1 Fe1 P2 S6",
"formula_reduced": "CdFe(PS3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.223976625,
"spacegroup": 5
},
{
"id": "jvasp-56528",
"created_at": "2022-09-04T14:37:33.975890Z",
"updated_at": "2022-09-04T14:37:33.975922Z",
"structure_string": "Cd2 Fe1 C6 N6\n1.0\n3.161556 -5.475975 0.000000\n3.161556 5.475975 -0.000000\n-0.000000 0.000000 6.377010\nCd Fe C N\n2 1 6 6\ndirect\n0.333334 0.666668 0.500144 Cd\n0.666668 0.333334 0.499856 Cd\n0.000000 0.000000 0.000000 Fe\n0.236467 -0.000078 0.175674 C\n0.763457 0.763535 0.175674 C\n0.763534 0.000078 0.824326 C\n0.000078 0.236544 0.175674 C\n0.236544 0.236467 0.824326 C\n-0.000078 0.763457 0.824326 C\n0.377960 0.999913 0.296760 N\n0.621954 0.622041 0.296760 N\n0.000088 0.378048 0.296760 N\n0.999914 0.621954 0.703240 N\n0.378048 0.377960 0.703240 N\n0.622041 0.000088 0.703240 N\n",
"nsites": 15,
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],
"chemical_system": "C-Cd-Fe-N",
"density": 3.2846860123371737,
"density_atomic": 0.06793316203464807,
"volume": 220.80526727652577,
"volume_molar": 8.864802667257734,
"formula_full": "Cd2 Fe1 C6 N6",
"formula_reduced": "Cd2Fe(CN)6",
"formula_anonymous": "AB2C6D6",
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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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"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",
"energy_above_hull": 0.1682941770833333,
"spacegroup": 121
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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,
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"formula_full": "Cd1 Cu2 Sn1 Se4",
"formula_reduced": "CdCu2SnSe4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"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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"formula_full": "Cd1 Cu2 Sn1 S4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"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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],
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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-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",
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],
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"density": 5.838326548135368,
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"formula_full": "Cd1 Cu3 Ni1 Se4",
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"formula_anonymous": "ABC3D4",
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{
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"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",
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"volume": 235.0620908457247,
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"formula_full": "Cd1 Cu2 Ge1 Te4",
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"spacegroup": 121
},
{
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"created_at": "2022-09-04T14:37:04.825460Z",
"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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}
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}