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{
"id": "jvasp-111096",
"created_at": "2022-09-04T14:38:38.191080Z",
"updated_at": "2022-09-04T14:38:38.191103Z",
"structure_string": "Cd2 In1 Ag1 S4\n1.0\n7.091648 0.002711 3.491015\n5.873652 3.973875 3.491015\n-0.037354 -0.011457 7.218946\nCd In Ag S\n2 1 1 4\ndirect\n0.494739 0.494738 0.175433 Cd\n0.004407 0.004406 0.648309 Cd\n0.753155 0.753152 0.599658 In\n0.246886 0.246885 0.072776 Ag\n0.061099 0.061098 0.263274 S\n0.566816 0.566813 0.770498 S\n0.817878 0.817874 0.855153 S\n0.302822 0.302820 0.366897 S\n",
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{
"id": "jvasp-102792",
"created_at": "2022-09-04T14:36:52.154161Z",
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"structure_string": "Cd2 In1 Cu1 Se4\n1.0\n7.320770 0.009851 3.669840\n6.080558 4.076834 3.669840\n0.006053 0.001846 7.348499\nCd In Cu Se\n2 1 1 4\ndirect\n0.497290 0.497289 0.184729 Cd\n0.996620 0.996618 0.654108 Cd\n0.750905 0.750905 0.596223 In\n0.252119 0.252119 0.066009 Cu\n0.076506 0.076507 0.252138 Se\n0.562077 0.562077 0.773996 Se\n0.806805 0.806805 0.882338 Se\n0.305041 0.305041 0.340460 Se\n",
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"formula_full": "Cd2 In1 Cu1 Se4",
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{
"id": "jvasp-29884",
"created_at": "2022-09-04T14:37:30.589471Z",
"updated_at": "2022-09-04T14:37:30.589504Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n3.897464 0.000000 -0.000000\n-1.948732 3.375303 -0.000000\n-0.000000 -0.000000 25.214967\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 -0.000000 0.242096 Cd\n0.000000 -0.000000 0.757904 Cd\n0.666666 0.333333 0.394228 In\n0.333333 0.666666 0.605772 In\n0.666666 0.333333 0.902262 Ga\n0.333333 0.666666 0.097738 Ga\n0.666666 0.333333 0.559786 S\n0.333333 0.666666 0.700943 S\n0.666666 0.333333 0.060798 S\n0.333333 0.666666 0.440214 S\n0.666666 0.333333 0.814546 S\n0.666666 0.333333 0.299057 S\n0.333333 0.666666 0.185454 S\n0.333333 0.666666 0.939202 S\n",
"nsites": 14,
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],
"chemical_system": "Cd-Ga-In-S",
"density": 4.257271265925651,
"density_atomic": 0.04220605434004049,
"volume": 331.70596538606856,
"volume_molar": 14.268428674904232,
"formula_full": "Cd2 In2 Ga2 S8",
"formula_reduced": "CdInGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 164
},
{
"id": "jvasp-12270",
"created_at": "2022-09-04T14:37:01.030231Z",
"updated_at": "2022-09-04T14:37:01.030258Z",
"structure_string": "Cd2 In4 O8\n1.0\n5.689515 -0.000000 3.284843\n1.896505 5.364127 3.284843\n0.000000 0.000000 6.569687\nCd In O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875001 0.874999 Cd\n0.500001 0.500000 -0.000001 In\n0.500001 0.500000 0.499999 In\n0.000000 0.500000 0.500000 In\n0.500000 -0.000000 0.500000 In\n0.736948 0.736947 0.736946 O\n0.263053 0.263053 0.710840 O\n0.263054 0.710840 0.263052 O\n0.710841 0.263053 0.263052 O\n0.736948 0.289160 0.736946 O\n0.289161 0.736947 0.736946 O\n0.263053 0.263053 0.263053 O\n0.736948 0.736947 0.289159 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cd-In-O",
"density": 6.725643681277904,
"density_atomic": 0.06982469678202816,
"volume": 200.50212382165896,
"volume_molar": 8.624657230949852,
"formula_full": "Cd2 In4 O8",
"formula_reduced": "CdIn2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-53524",
"created_at": "2022-09-04T14:38:33.610836Z",
"updated_at": "2022-09-04T14:38:33.610860Z",
"structure_string": "Cd2 In4 O8\n1.0\n5.718877 -0.017216 3.220858\n1.890061 5.397547 3.220858\n-0.000000 -0.000000 6.441715\nCd In O\n2 4 8\ndirect\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625001 Cd\n0.009399 0.009399 0.990602 In\n0.240601 0.240601 0.259399 In\n0.125000 0.625000 0.625001 In\n0.625000 0.125000 0.625001 In\n0.373243 0.373243 0.394448 O\n0.373243 0.373243 0.859067 O\n0.362777 0.853887 0.391669 O\n0.853887 0.362777 0.391669 O\n0.396113 0.887223 0.858333 O\n0.887223 0.396113 0.858333 O\n0.876757 0.876757 0.390934 O\n0.876757 0.876757 0.855553 O\n",
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"density": 6.774645402492447,
"density_atomic": 0.07033342583276977,
"volume": 199.0518709167884,
"volume_molar": 8.562274180016072,
"formula_full": "Cd2 In4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-24262",
"created_at": "2022-09-04T14:38:02.596555Z",
"updated_at": "2022-09-04T14:38:02.596574Z",
"structure_string": "Cd2 In4 S8\n1.0\n6.728180 0.000000 3.884517\n2.242726 6.343390 3.884517\n-0.000000 -0.000000 7.769034\nCd In S\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875000 0.875000 Cd\n0.500000 0.500000 0.000000 In\n0.500000 -0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.740597 0.740596 0.278212 S\n0.278212 0.740596 0.740596 S\n0.740597 0.740596 0.740596 S\n0.259404 0.721788 0.259404 S\n0.740597 0.278212 0.740596 S\n0.721788 0.259404 0.259404 S\n0.259404 0.259404 0.259404 S\n0.259404 0.259404 0.721788 S\n",
"nsites": 14,
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"elements": [
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"density": 4.710581248399114,
"density_atomic": 0.042222310840271365,
"volume": 331.5782514358947,
"volume_molar": 14.262935022154497,
"formula_full": "Cd2 In4 S8",
"formula_reduced": "Cd(InS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-12438",
"created_at": "2022-09-04T14:37:18.882587Z",
"updated_at": "2022-09-04T14:37:18.882602Z",
"structure_string": "Cd2 In4 Se8\n1.0\n7.057898 -0.000000 4.074879\n2.352633 6.654249 4.074879\n-0.000000 0.000000 8.149757\nCd In Se\n2 4 8\ndirect\n0.875000 0.875000 0.875001 Cd\n0.125000 0.125000 0.125000 Cd\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n-0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.740925 0.740925 0.740926 Se\n0.259075 0.259075 0.722777 Se\n0.259075 0.722776 0.259075 Se\n0.722776 0.259075 0.259075 Se\n0.740925 0.277224 0.740925 Se\n0.277223 0.740925 0.740926 Se\n0.259075 0.259075 0.259075 Se\n0.740925 0.740925 0.277224 Se\n",
"nsites": 14,
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"density": 5.708359451222767,
"density_atomic": 0.03657707310689186,
"volume": 382.7534247775041,
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"formula_full": "Cd2 In4 Se8",
"formula_reduced": "Cd(InSe2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-32953",
"created_at": "2022-09-04T14:37:14.458762Z",
"updated_at": "2022-09-04T14:37:14.458794Z",
"structure_string": "Cd2 In8 I12\n1.0\n9.091683 0.000000 -0.000000\n0.000000 9.091683 -0.000000\n-0.000000 -0.000000 9.803596\nCd In I\n2 8 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.854972 0.645028 0.750000 In\n0.854972 0.645028 0.250000 In\n0.645028 0.145028 0.750000 In\n0.645028 0.145028 0.250000 In\n0.145028 0.354972 0.250000 In\n0.145028 0.354972 0.750000 In\n0.354972 0.854972 0.250000 In\n0.354972 0.854972 0.750000 In\n0.352726 0.189988 0.500000 I\n0.810012 0.352726 0.500000 I\n0.500000 0.500000 0.205698 I\n0.000000 0.000000 0.705698 I\n0.647273 0.810012 0.500000 I\n0.852726 0.310012 0.000000 I\n0.000000 0.000000 0.294302 I\n0.689987 0.852726 0.000000 I\n0.147274 0.689987 0.000000 I\n0.500000 0.500000 0.794302 I\n0.189988 0.647273 0.500000 I\n0.310012 0.147274 0.000000 I\n",
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"formula_full": "Cd2 In8 I12",
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"spacegroup": 128
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{
"id": "jvasp-36181",
"created_at": "2022-09-04T14:37:16.753200Z",
"updated_at": "2022-09-04T14:37:16.753219Z",
"structure_string": "Cd2 N2\n1.0\n1.665170 -2.884160 -0.000000\n1.665170 2.884160 0.000000\n-0.000000 0.000000 5.835098\nCd N\n2 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n",
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"density": 7.490846545812728,
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"volume": 56.04747828589862,
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"spacegroup": 194
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{
"id": "jvasp-118010",
"created_at": "2022-09-04T14:38:49.471498Z",
"updated_at": "2022-09-04T14:38:49.471527Z",
"structure_string": "Cd2 O1\n1.0\n3.420667 0.000000 0.008551\n0.000000 3.369041 0.000000\n-0.014895 0.000000 5.656222\nCd O\n2 1\ndirect\n-0.199940 0.000000 -0.141062 Cd\n0.299821 0.000000 0.454381 Cd\n0.300118 0.000000 0.086681 O\n",
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{
"id": "jvasp-118005",
"created_at": "2022-09-04T14:38:49.434110Z",
"updated_at": "2022-09-04T14:38:49.434137Z",
"structure_string": "Cd2 O2\n1.0\n4.015627 -0.458270 -0.618562\n1.181189 -6.085158 -0.153969\n1.763463 -1.848273 -2.979866\nCd O\n2 2\ndirect\n0.158520 0.895071 -0.024156 Cd\n0.840892 0.513973 0.009696 Cd\n0.401761 0.243339 0.858673 O\n0.597618 0.165714 0.126864 O\n",
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{
"id": "jvasp-7774",
"created_at": "2022-09-04T14:37:02.701244Z",
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"structure_string": "Cd2 O2\n1.0\n1.830706 -3.170876 0.000000\n1.830706 3.170876 0.000000\n0.000000 0.000000 5.781627\nCd O\n2 2\ndirect\n0.666668 0.333334 0.500653 Cd\n0.333334 0.666668 0.000653 Cd\n0.666668 0.333334 0.114448 O\n0.333334 0.666668 0.614448 O\n",
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"elements": [
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"density": 6.353329252554889,
"density_atomic": 0.059591190537111,
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]
}