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{
"id": "jvasp-2472",
"created_at": "2022-09-04T14:36:48.951771Z",
"updated_at": "2022-09-04T14:36:48.951790Z",
"structure_string": "Cd1 Pt1 F6\n1.0\n4.588071 0.013736 3.434007\n1.726744 4.250758 3.434006\n0.020341 0.013737 5.730827\nCd Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.499999 0.500001 0.500001 Pt\n0.099500 0.443807 0.721815 F\n0.443805 0.721815 0.099502 F\n0.278184 0.900500 0.556195 F\n0.556193 0.278186 0.900500 F\n0.900498 0.556195 0.278186 F\n0.721814 0.099502 0.443806 F\n",
"nsites": 8,
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{
"id": "jvasp-79631",
"created_at": "2022-09-04T14:37:17.357087Z",
"updated_at": "2022-09-04T14:37:17.357112Z",
"structure_string": "Cd1 Pt3\n1.0\n0.000000 0.000000 2.862771\n3.949581 2.913486 0.000000\n-3.949581 2.913486 0.000000\nCd Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500001 0.500001 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 17.583860241145892,
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"volume": 65.8840920556509,
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"formula_full": "Cd1 Pt3",
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{
"id": "jvasp-39937",
"created_at": "2022-09-04T14:37:47.660817Z",
"updated_at": "2022-09-04T14:37:47.660834Z",
"structure_string": "Cd1 Pt3\n1.0\n4.042729 -0.000000 0.000000\n0.000000 4.042729 0.000000\n-0.000000 -0.000000 4.042729\nCd Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cd-Pt",
"density": 17.533592104572342,
"density_atomic": 0.06053911972895156,
"volume": 66.07297922250898,
"volume_molar": 9.94751953276261,
"formula_full": "Cd1 Pt3",
"formula_reduced": "CdPt3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.717829266666667,
"spacegroup": 221
},
{
"id": "jvasp-10222",
"created_at": "2022-09-04T14:38:13.675130Z",
"updated_at": "2022-09-04T14:38:13.675149Z",
"structure_string": "Cd1 Pt3 O6\n1.0\n3.221194 0.000000 0.000000\n0.000000 5.945832 -2.094262\n0.000000 0.000049 6.303876\nCd Pt O\n1 3 6\ndirect\n0.000000 0.500000 0.500000 Cd\n0.499999 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.499999 0.000000 0.500000 Pt\n0.000000 0.924088 0.665188 O\n0.000000 0.075911 0.334812 O\n0.000000 0.665188 0.924089 O\n0.000000 0.334812 0.075911 O\n0.499999 0.337743 0.662257 O\n0.499999 0.662256 0.337744 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Pt",
"O"
],
"chemical_system": "Cd-O-Pt",
"density": 10.915531706836786,
"density_atomic": 0.08282503606903759,
"volume": 120.73644002599222,
"volume_molar": 7.270918366978233,
"formula_full": "Cd1 Pt3 O6",
"formula_reduced": "Cd(PtO2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.365389495,
"spacegroup": 65
},
{
"id": "jvasp-17303",
"created_at": "2022-09-04T14:38:31.907932Z",
"updated_at": "2022-09-04T14:38:31.907958Z",
"structure_string": "Cd1 Rh1 F6\n1.0\n4.575288 0.016452 3.360822\n1.710412 4.243586 3.360822\n0.024275 0.016453 5.676953\nCd Rh F\n1 1 6\ndirect\n0.500001 0.500000 0.499999 Cd\n0.000000 0.000000 0.000000 Rh\n0.395121 0.057494 0.780021 F\n0.057494 0.780022 0.395119 F\n0.219979 0.604880 0.942504 F\n0.942507 0.219978 0.604879 F\n0.604880 0.942506 0.219977 F\n0.780022 0.395120 0.057494 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Rh",
"F"
],
"chemical_system": "Cd-F-Rh",
"density": 4.991183791370379,
"density_atomic": 0.07302029713574305,
"volume": 109.55857910476843,
"volume_molar": 8.247214810431378,
"formula_full": "Cd1 Rh1 F6",
"formula_reduced": "CdRhF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-36614",
"created_at": "2022-09-04T14:37:28.748749Z",
"updated_at": "2022-09-04T14:37:28.748786Z",
"structure_string": "Cd1 Rh1 O3\n1.0\n3.910052 0.000000 0.000000\n0.000000 3.910052 0.000000\n-0.000000 0.000000 3.910052\nCd Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.3143645696497055,
"density_atomic": 0.08364161405270851,
"volume": 59.77885597531805,
"volume_molar": 7.199933703102648,
"formula_full": "Cd1 Rh1 O3",
"formula_reduced": "CdRhO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-80227",
"created_at": "2022-09-04T14:37:07.205085Z",
"updated_at": "2022-09-04T14:37:07.205108Z",
"structure_string": "Cd1 Rh2 Pb1\n1.0\n-10.605708 2.788796 -1.554549\n-7.524870 1.638491 1.558664\n-6.598998 4.264391 -0.045475\nCd Rh Pb\n1 2 1\ndirect\n0.999999 -0.000000 0.000001 Cd\n0.748280 0.002067 0.002071 Rh\n0.251721 0.997933 0.997929 Rh\n0.499999 0.000000 0.000001 Pb\n",
"nsites": 4,
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],
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"density": 11.676639677933066,
"density_atomic": 0.05353286902232074,
"volume": 74.7204488205589,
"volume_molar": 11.24942651119454,
"formula_full": "Cd1 Rh2 Pb1",
"formula_reduced": "CdRh2Pb",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-36604",
"created_at": "2022-09-04T14:37:19.812910Z",
"updated_at": "2022-09-04T14:37:19.812926Z",
"structure_string": "Cd1 Ru1 O3\n1.0\n3.904309 -0.000000 -0.000000\n-0.000000 3.904309 -0.000000\n0.000000 -0.000000 3.904309\nCd Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Ru",
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"density": 7.2954771144302635,
"density_atomic": 0.08401125234749163,
"volume": 59.51583698953498,
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"formula_full": "Cd1 Ru1 O3",
"formula_reduced": "CdRuO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.91936015,
"spacegroup": 221
},
{
"id": "jvasp-8003",
"created_at": "2022-09-04T14:37:04.834829Z",
"updated_at": "2022-09-04T14:37:04.834852Z",
"structure_string": "Cd1 S1\n1.0\n3.616657 -0.000000 2.088078\n1.205553 3.409817 2.088078\n0.000000 0.000000 4.176156\nCd S\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 S\n",
"nsites": 2,
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"elements": [
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],
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"density": 4.658324077760681,
"density_atomic": 0.03883424694989694,
"volume": 51.50093428051674,
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"formula_full": "Cd1 S1",
"formula_reduced": "CdS",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-8043",
"created_at": "2022-09-04T14:37:09.958596Z",
"updated_at": "2022-09-04T14:37:09.958608Z",
"structure_string": "Cd1 S1\n1.0\n3.360719 0.000000 1.940312\n1.120240 3.168516 1.940312\n0.000000 0.000000 3.880624\nCd S\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500001 0.499999 S\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Cd-S",
"density": 5.805707284283138,
"density_atomic": 0.0483994386464088,
"volume": 41.322793320215474,
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"formula_full": "Cd1 S1",
"formula_reduced": "CdS",
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"spacegroup": 225
},
{
"id": "jvasp-28393",
"created_at": "2022-09-04T14:36:52.163199Z",
"updated_at": "2022-09-04T14:36:52.163229Z",
"structure_string": "Cd1 S1\n1.0\n4.157742 0.000000 -0.000000\n-2.078872 3.600710 -0.000000\n-0.000000 0.000000 3.965360\nCd S\n1 1\ndirect\n0.666667 0.333333 0.516454 Cd\n0.333333 0.666667 0.360546 S\n",
"nsites": 2,
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"elements": [
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],
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"density": 4.0412573154736435,
"density_atomic": 0.03369005289400642,
"volume": 59.36470347174215,
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"formula_full": "Cd1 S1",
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},
{
"id": "jvasp-117772",
"created_at": "2022-09-04T14:38:53.986260Z",
"updated_at": "2022-09-04T14:38:53.986285Z",
"structure_string": "Cd1 S1 Br1\n1.0\n5.001663 -0.000000 -0.000000\n-2.500831 4.331567 0.000000\n0.000000 0.000000 3.913254\nCd S Br\n1 1 1\ndirect\n0.333334 0.666667 0.000000 Cd\n0.666667 0.333334 0.000000 S\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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],
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"volume": 84.78079816299143,
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"formula_full": "Cd1 S1 Br1",
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"formula_anonymous": "ABC",
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}
]
}