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{
"id": "jvasp-117110",
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"structure_string": "Ca4 Cd4 Pt4\n1.0\n4.272239 -0.000000 0.000000\n0.000000 7.265380 0.000000\n-0.000000 -0.000000 8.647892\nCa Cd Pt\n4 4 4\ndirect\n0.250000 0.037821 0.322498 Ca\n0.250000 0.537821 0.177502 Ca\n0.750000 0.962179 0.677502 Ca\n0.750000 0.462179 0.822498 Ca\n0.250000 0.141621 0.936559 Cd\n0.250000 0.641621 0.563441 Cd\n0.750000 0.858379 0.063441 Cd\n0.750000 0.358379 0.436559 Cd\n0.250000 0.252993 0.629096 Pt\n0.250000 0.752993 0.870904 Pt\n0.750000 0.747007 0.370904 Pt\n0.750000 0.247007 0.129096 Pt\n",
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{
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{
"id": "jvasp-116490",
"created_at": "2022-09-04T14:38:43.293069Z",
"updated_at": "2022-09-04T14:38:43.293104Z",
"structure_string": "Ca4 Cd8 Pd4\n1.0\n5.519704 -0.000000 0.000000\n0.000000 7.947561 0.000000\n-0.000000 -0.000000 8.258413\nCa Cd Pd\n4 8 4\ndirect\n0.397850 0.534426 0.250000 Ca\n0.102149 0.034426 0.250000 Ca\n0.602149 0.465574 0.750000 Ca\n0.897850 0.965574 0.750000 Ca\n0.902765 0.675353 0.053850 Cd\n0.597234 0.175353 0.446150 Cd\n0.097234 0.324647 0.553850 Cd\n0.402765 0.824646 0.946149 Cd\n0.097234 0.324647 0.946149 Cd\n0.402765 0.824646 0.553850 Cd\n0.902765 0.675353 0.446150 Cd\n0.597234 0.175353 0.053850 Cd\n0.613553 0.881145 0.250000 Pd\n0.886446 0.381145 0.250000 Pd\n0.386447 0.118855 0.750000 Pd\n0.113553 0.618855 0.750000 Pd\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.04416454147676663,
"volume": 362.28158303006546,
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"formula_full": "Ca4 Cd8 Pd4",
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{
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"created_at": "2022-09-04T14:36:58.270933Z",
"updated_at": "2022-09-04T14:36:58.270968Z",
"structure_string": "Ca4 Ce2 O8\n1.0\n3.523854 0.000000 0.000000\n0.000000 5.831381 -0.000000\n0.000000 -0.000000 9.947251\nCa Ce O\n4 2 8\ndirect\n0.499999 0.060172 0.678564 Ca\n0.499999 0.439828 0.178564 Ca\n0.499999 0.560172 0.821436 Ca\n0.499999 0.939827 0.321436 Ca\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.155023 0.203731 O\n0.499999 0.241283 0.960800 O\n0.499999 0.258717 0.460800 O\n0.000000 0.344977 0.703731 O\n0.000000 0.655023 0.296269 O\n0.499999 0.741283 0.539199 O\n0.499999 0.758717 0.039200 O\n0.000000 0.844977 0.796269 O\n",
"nsites": 14,
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"density": 4.618671887955162,
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"formula_full": "Ca4 Ce2 O8",
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{
"id": "jvasp-55032",
"created_at": "2022-09-04T14:38:32.196742Z",
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"structure_string": "Ca4 Cl8\n1.0\n4.383541 0.000000 0.000000\n-0.000000 7.218093 0.000000\n0.000000 0.000000 8.676430\nCa Cl\n4 8\ndirect\n0.250000 0.757506 0.896690 Ca\n0.250000 0.257506 0.603310 Ca\n0.750000 0.242493 0.103310 Ca\n0.750000 0.742493 0.396690 Ca\n0.750000 0.141199 0.419687 Cl\n0.250000 0.358800 0.919687 Cl\n0.250000 -0.141199 0.580313 Cl\n0.750000 0.641199 0.080313 Cl\n0.750000 0.012901 0.839650 Cl\n0.250000 -0.012901 0.160350 Cl\n0.750000 0.512901 0.660350 Cl\n0.250000 0.487098 0.339650 Cl\n",
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"elements": [
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"chemical_system": "Ca-Cl",
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"density_atomic": 0.04371119025243859,
"volume": 274.5292436718887,
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"formula_full": "Ca4 Cl8",
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"spacegroup": 62
},
{
"id": "jvasp-85270",
"created_at": "2022-09-04T14:37:19.799388Z",
"updated_at": "2022-09-04T14:37:19.799416Z",
"structure_string": "Ca4 Cl8\n1.0\n6.239412 -0.000000 0.000000\n0.000000 6.909302 0.000000\n0.000000 0.000000 7.647112\nCa Cl\n4 8\ndirect\n0.000000 0.250000 0.152245 Ca\n0.500000 0.250000 0.652245 Ca\n0.000000 0.750000 0.847754 Ca\n0.500000 0.750000 0.347755 Ca\n0.241265 0.422873 0.893091 Cl\n0.741265 0.577126 0.606908 Cl\n0.758735 0.577126 0.106909 Cl\n0.241265 0.922873 0.106909 Cl\n0.741265 0.077126 0.393091 Cl\n0.258735 0.422873 0.393091 Cl\n0.258735 0.922873 0.606908 Cl\n0.758735 0.077126 0.893091 Cl\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ca-Cl",
"density": 2.2361151885549555,
"density_atomic": 0.036400383187771695,
"volume": 329.6668592222751,
"volume_molar": 16.544168584530375,
"formula_full": "Ca4 Cl8",
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"formula_anonymous": "AB2",
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"spacegroup": 60
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{
"id": "jvasp-22497",
"created_at": "2022-09-04T14:37:37.801173Z",
"updated_at": "2022-09-04T14:37:37.801198Z",
"structure_string": "Ca4 Co2 N4\n1.0\n4.557211 0.000000 1.831516\n1.670752 5.096003 2.428226\n0.055930 -0.025086 6.446257\nCa Co N\n4 2 4\ndirect\n0.682569 0.236159 0.398705 Ca\n0.317430 0.763840 0.601297 Ca\n0.043214 0.687578 0.225992 Ca\n0.956786 0.312421 0.774010 Ca\n0.374926 0.126605 0.123545 Co\n0.625074 0.873393 0.876458 Co\n0.186443 0.235058 0.392058 N\n0.813557 0.764941 0.607945 N\n0.477095 0.240597 0.805212 N\n0.522904 0.759401 0.194790 N\n",
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"elements": [
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"density": 3.714998190494479,
"density_atomic": 0.0669416355683597,
"volume": 149.3838612560962,
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"formula_full": "Ca4 Co2 N4",
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"spacegroup": 12
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{
"id": "jvasp-49730",
"created_at": "2022-09-04T14:37:19.604329Z",
"updated_at": "2022-09-04T14:37:19.604357Z",
"structure_string": "Ca4 Co2 Si4 O14\n1.0\n7.850633 -0.000000 -0.000000\n0.000000 7.850633 -0.000000\n0.000000 0.000000 5.032264\nCa Co Si O\n4 2 4 14\ndirect\n0.167905 0.332095 0.497746 Ca\n0.832095 0.667905 0.497746 Ca\n0.667905 0.167905 0.502253 Ca\n0.332095 0.832095 0.502253 Ca\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.858510 0.358510 0.933938 Si\n0.641489 0.858510 0.066061 Si\n0.358510 0.141490 0.066061 Si\n0.141490 0.641489 0.933938 Si\n0.000000 0.500000 0.816136 O\n0.500000 0.000000 0.183863 O\n0.642030 0.857969 0.745489 O\n0.857969 0.357969 0.254510 O\n0.082407 0.815420 0.776360 O\n0.184579 0.082407 0.223639 O\n0.315421 0.582407 0.776360 O\n0.917593 0.184579 0.776360 O\n0.582407 0.684579 0.223639 O\n0.417593 0.315421 0.223639 O\n0.357969 0.142031 0.745489 O\n0.684579 0.417593 0.776360 O\n0.815420 0.917593 0.223639 O\n0.142031 0.642030 0.254510 O\n",
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{
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"created_at": "2022-09-04T14:38:10.308627Z",
"updated_at": "2022-09-04T14:38:10.308663Z",
"structure_string": "Ca4 Co2 Si4 O14\n1.0\n7.850408 0.000000 0.000000\n0.000000 7.850408 0.000000\n0.000000 -0.000000 5.032450\nCa Co Si O\n4 2 4 14\ndirect\n0.167898 0.332102 0.497741 Ca\n0.832102 0.667899 0.497741 Ca\n0.667899 0.167898 0.502259 Ca\n0.332102 0.832102 0.502259 Ca\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.858509 0.358509 0.933953 Si\n0.641491 0.858509 0.066047 Si\n0.358509 0.141491 0.066047 Si\n0.141491 0.641491 0.933953 Si\n0.000000 0.500000 0.816145 O\n0.500000 0.000000 0.183855 O\n0.642024 0.857976 0.745491 O\n0.857976 0.357976 0.254509 O\n0.082409 0.815420 0.776362 O\n0.184580 0.082409 0.223638 O\n0.315420 0.582409 0.776362 O\n0.917591 0.184580 0.776362 O\n0.582409 0.684580 0.223638 O\n0.417591 0.315420 0.223638 O\n0.357976 0.142024 0.745491 O\n0.684580 0.417591 0.776362 O\n0.815420 0.917591 0.223638 O\n0.142024 0.642024 0.254509 O\n",
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{
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"created_at": "2022-09-04T14:37:18.686679Z",
"updated_at": "2022-09-04T14:37:18.686703Z",
"structure_string": "Ca4 Co4 O10\n1.0\n0.000000 5.316931 -0.000284\n3.717154 0.000000 0.000000\n0.000000 -0.000532 -10.155426\nCa Co O\n4 4 10\ndirect\n0.806483 0.499999 0.868096 Ca\n0.193518 0.499999 0.131905 Ca\n0.306483 0.499999 0.631905 Ca\n0.693517 0.499999 0.368095 Ca\n0.777512 0.000000 0.621243 Co\n0.222490 0.000000 0.378757 Co\n0.722487 0.000000 0.121243 Co\n0.277511 0.000000 0.878757 Co\n0.794066 0.499999 0.604353 O\n0.079576 0.000000 0.713002 O\n0.294066 0.499999 0.895648 O\n0.705936 0.499999 0.104353 O\n0.499999 0.000000 0.500000 O\n0.420423 0.000000 0.213001 O\n0.920426 0.000000 0.286999 O\n0.000002 0.000000 -0.000001 O\n0.579575 0.000000 0.786999 O\n0.205935 0.499999 0.395647 O\n",
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{
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"structure_string": "Ca4 Co4 O8\n1.0\n3.245027 -0.001667 -0.002177\n0.003644 6.930588 0.227930\n0.006218 1.055417 8.552747\nCa Co O\n4 4 8\ndirect\n0.741937 0.755265 0.965035 Ca\n0.241940 0.216535 0.055047 Ca\n0.741947 0.886403 0.349212 Ca\n0.241933 0.085394 0.670872 Ca\n0.741946 0.417917 0.759713 Co\n0.241941 0.653134 0.650504 Co\n0.741948 0.318661 0.369579 Co\n0.241939 0.553882 0.260371 Co\n0.741945 0.435076 0.152285 O\n0.741939 0.313838 0.578181 O\n0.241945 0.657957 0.441901 O\n0.241934 0.536722 0.867798 O\n0.741937 0.139004 0.885151 O\n0.741934 0.842363 0.665606 O\n0.241945 0.832795 0.134932 O\n0.241949 0.129437 0.354476 O\n",
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"formula_full": "Ca4 Co4 O8",
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{
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"structure_string": "Ca4 Co4 O8\n1.0\n3.197133 0.021921 -0.010206\n-0.602414 8.002735 -0.123424\n-0.222450 -1.259895 7.947655\nCa Co O\n4 4 8\ndirect\n0.194078 0.709920 0.916742 Ca\n0.690644 0.271152 0.094592 Ca\n0.689159 0.942952 0.311448 Ca\n0.245888 0.024200 0.707525 Ca\n0.051575 0.375799 0.713270 Co\n0.642985 0.669939 0.560027 Co\n0.284411 0.271476 0.438429 Co\n0.179890 0.614519 0.270103 Co\n0.550547 0.462133 0.358509 O\n0.778010 0.171663 0.546642 O\n0.162773 0.801219 0.466455 O\n0.580806 0.519567 0.730697 O\n0.171939 0.268985 0.898088 O\n0.719210 0.863470 0.797026 O\n0.710319 0.678633 0.130975 O\n0.196461 0.108312 0.217918 O\n",
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]
}