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{
"id": "jvasp-119291",
"created_at": "2022-09-04T14:38:47.670003Z",
"updated_at": "2022-09-04T14:38:47.670028Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.177399 -0.000691 -2.991144\n-1.725061 4.881616 -2.991053\n0.000493 0.000669 5.979305\nCd Fe O\n2 4 8\ndirect\n0.375005 0.125005 0.250001 Cd\n0.624995 0.874996 0.750002 Cd\n-0.000000 0.500000 0.500002 Fe\n0.500001 0.500000 0.000002 Fe\n-0.000000 0.000000 0.500001 Fe\n0.000001 0.500000 0.000001 Fe\n0.186641 0.728841 0.457800 O\n0.228959 0.271159 0.957801 O\n0.228829 0.686641 0.957811 O\n0.228830 0.271020 0.542190 O\n0.771170 0.313360 0.042191 O\n0.771169 0.728981 0.457812 O\n0.813359 0.271160 0.542202 O\n0.771041 0.728842 0.042202 O\n",
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{
"id": "jvasp-12631",
"created_at": "2022-09-04T14:36:38.397225Z",
"updated_at": "2022-09-04T14:36:38.397246Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.180380 -0.000000 2.990894\n1.726793 4.884109 2.990894\n-0.000000 -0.000000 5.981787\nCd Fe O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Cd\n0.874999 0.875000 0.874999 Cd\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000001 Fe\n0.500000 0.500000 0.500000 Fe\n0.728966 0.728967 0.728966 O\n0.271033 0.271034 0.686898 O\n0.271033 0.686898 0.271033 O\n0.686898 0.271034 0.271033 O\n0.728966 0.313102 0.728966 O\n0.313101 0.728967 0.728966 O\n0.271033 0.271034 0.271033 O\n0.728966 0.728967 0.313101 O\n",
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"density": 6.321822978955409,
"density_atomic": 0.09250178757050517,
"volume": 151.3484265299106,
"volume_molar": 6.510296631197428,
"formula_full": "Cd2 Fe4 O8",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
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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",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ag-Cd-Ga-Se",
"density": 5.335207329792897,
"density_atomic": 0.03578612058800411,
"volume": 223.55035607524573,
"volume_molar": 16.828146390415636,
"formula_full": "Cd2 Ga1 Ag1 Se4",
"formula_reduced": "Cd2GaAgSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.0968615689583332,
"spacegroup": 6
},
{
"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",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cd-Cu-Ga-S",
"density": 4.526963983825968,
"density_atomic": 0.04484335689322569,
"volume": 178.3987764129346,
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"formula_full": "Cd2 Ga1 Cu1 S4",
"formula_reduced": "Cd2GaCuS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.3507265343749999,
"spacegroup": 8
},
{
"id": "jvasp-111382",
"created_at": "2022-09-04T14:38:26.233628Z",
"updated_at": "2022-09-04T14:38:26.233655Z",
"structure_string": "Cd2 Ga1 Cu1 Se4\n1.0\n5.402749 0.034182 -4.879659\n-1.044140 5.301004 -4.879659\n-0.027925 -0.034182 7.280109\nCd Ga Cu Se\n2 1 1 4\ndirect\n0.750001 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 -0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.640107 0.640106 0.501657 Se\n0.359894 0.861549 -0.000001 Se\n0.138451 0.138450 0.498344 Se\n0.861550 0.359893 -0.000001 Se\n",
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"volume": 206.96911208816746,
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"formula_full": "Cd2 Ga1 Cu1 Se4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
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{
"id": "jvasp-107573",
"created_at": "2022-09-04T14:36:55.985908Z",
"updated_at": "2022-09-04T14:36:55.985938Z",
"structure_string": "Cd2 Ga1 Cu1 Te4\n1.0\n5.786796 0.039439 -5.236262\n-1.113631 5.678767 -5.236262\n-0.032231 -0.039439 7.804128\nCd Ga Cu Te\n2 1 1 4\ndirect\n0.750001 0.250000 0.500001 Cd\n0.250000 0.750000 0.500001 Cd\n0.500000 0.500000 0.000001 Ga\n0.000000 0.000000 0.000000 Cu\n0.642018 0.642018 0.509681 Te\n0.357983 0.867664 0.000001 Te\n0.132337 0.132337 0.490320 Te\n0.867664 0.357983 0.000001 Te\n",
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"density_atomic": 0.031443550483343276,
"volume": 254.42419437454666,
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"formula_full": "Cd2 Ga1 Cu1 Te4",
"formula_reduced": "Cd2GaCuTe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.0,
"spacegroup": 121
},
{
"id": "jvasp-9410",
"created_at": "2022-09-04T14:37:14.879389Z",
"updated_at": "2022-09-04T14:37:14.879414Z",
"structure_string": "Cd2 Ga4 O8\n1.0\n5.335623 -0.000000 3.080523\n1.778541 5.030473 3.080523\n-0.000000 -0.000000 6.161046\nCd Ga O\n2 4 8\ndirect\n0.875000 0.874999 0.875000 Cd\n0.125000 0.125000 0.125000 Cd\n0.500000 0.000000 0.500000 Ga\n-0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.732037 0.732037 0.732038 O\n0.267962 0.267962 0.696114 O\n0.267962 0.696113 0.267962 O\n0.696113 0.267962 0.267962 O\n0.732037 0.303886 0.732038 O\n0.303886 0.732037 0.732038 O\n0.267962 0.267962 0.267963 O\n0.732037 0.732037 0.303886 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cd-Ga-O",
"density": 6.343338533964983,
"density_atomic": 0.0846602654738899,
"volume": 165.36683320840453,
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"formula_full": "Cd2 Ga4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-100419",
"created_at": "2022-09-04T14:36:40.773015Z",
"updated_at": "2022-09-04T14:36:40.773035Z",
"structure_string": "Cd2 Ge2 As2 P2\n1.0\n5.389969 0.013288 -4.482647\n-1.163459 5.212346 -4.541354\n0.007044 -0.013288 7.010410\nCd Ge As P\n2 2 2 2\ndirect\n0.866161 0.616162 0.250000 Cd\n0.633839 0.883840 0.750000 Cd\n0.372049 0.122050 0.250000 Ge\n0.127950 0.377951 0.750000 Ge\n0.250000 0.478538 0.228537 As\n0.750000 0.021463 0.271463 As\n0.465772 0.250000 0.715773 P\n0.034227 0.750000 0.784227 P\n",
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],
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"density": 4.909059008602095,
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"volume": 196.83112365916386,
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"formula_full": "Cd2 Ge2 As2 P2",
"formula_reduced": "CdGeAsP",
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"spacegroup": 24
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{
"id": "jvasp-8076",
"created_at": "2022-09-04T14:37:05.566352Z",
"updated_at": "2022-09-04T14:37:05.566374Z",
"structure_string": "Cd2 Ge2 As4\n1.0\n5.468483 -0.000000 -2.562203\n-1.200494 5.335083 -2.562203\n0.017366 0.021708 7.153828\nCd Ge As\n2 2 4\ndirect\n0.750000 0.250000 0.500001 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ge\n0.250001 0.750000 0.500001 Ge\n0.349343 0.875000 0.250001 As\n0.625001 0.650657 0.750001 As\n0.900657 0.375000 0.250000 As\n0.125001 0.099343 0.750001 As\n",
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"formula_full": "Cd2 Ge2 As4",
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"formula_anonymous": "ABC2",
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"spacegroup": 122
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{
"id": "jvasp-100046",
"created_at": "2022-09-04T14:36:40.147358Z",
"updated_at": "2022-09-04T14:36:40.147383Z",
"structure_string": "Cd2 Ge2 N4\n1.0\n3.501562 0.000000 -4.391783\n-3.501562 3.501563 0.000000\n-0.000000 -0.000000 8.783567\nCd Ge N\n2 2 4\ndirect\n-0.000000 0.500000 0.750000 Cd\n0.000000 0.000000 0.500000 Cd\n-0.000000 0.500000 0.250000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.066564 0.125000 N\n0.499999 0.933435 0.625000 N\n0.366872 0.433436 0.308436 N\n0.633127 0.566563 0.941564 N\n",
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],
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"volume": 107.69478745831566,
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"formula_full": "Cd2 Ge2 N4",
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"formula_anonymous": "ABC2",
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"spacegroup": 122
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{
"id": "jvasp-10234",
"created_at": "2022-09-04T14:36:54.252167Z",
"updated_at": "2022-09-04T14:36:54.252183Z",
"structure_string": "Cd2 Ge2 O6\n1.0\n4.646807 -0.006395 3.577047\n1.756957 4.301855 3.577047\n-0.009535 -0.006395 5.864127\nCd Ge O\n2 2 6\ndirect\n0.632435 0.632431 0.632434 Cd\n0.367568 0.367566 0.367567 Cd\n0.841047 0.841042 0.841046 Ge\n0.158956 0.158955 0.158956 Ge\n0.034848 0.810914 0.439478 O\n0.810917 0.439476 0.034847 O\n0.439479 0.034845 0.810916 O\n0.965156 0.189083 0.560524 O\n0.560525 0.965152 0.189086 O\n0.189087 0.560521 0.965154 O\n",
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"formula_full": "Cd2 Ge2 O6",
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{
"id": "jvasp-2265",
"created_at": "2022-09-04T14:36:55.140793Z",
"updated_at": "2022-09-04T14:36:55.140813Z",
"structure_string": "Cd2 Ge2 P4\n1.0\n5.253507 -0.000000 -2.470005\n-1.161305 5.123543 -2.470005\n0.016664 0.020863 6.857343\nCd Ge P\n2 2 4\ndirect\n0.250000 0.749999 0.499999 Cd\n0.000000 0.000000 0.000000 Cd\n0.500001 0.500000 0.000000 Ge\n0.750000 0.249999 0.500000 Ge\n0.844186 0.874999 0.250000 P\n0.625000 0.155814 0.750000 P\n0.405815 0.375000 0.250000 P\n0.125000 0.594185 0.749999 P\n",
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}