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{
"id": "jvasp-8110",
"created_at": "2022-09-04T14:37:05.668051Z",
"updated_at": "2022-09-04T14:37:05.668071Z",
"structure_string": "Tb2 Fe2 Si2 C1\n1.0\n3.690766 0.000000 1.362577\n1.495225 5.213617 1.629751\n-0.000166 -0.011800 5.680260\nTb Fe Si C\n2 2 2 1\ndirect\n0.940634 0.324680 0.794051 Tb\n0.059365 0.675320 0.205949 Tb\n0.699894 0.194044 0.406168 Fe\n0.300105 0.805956 0.593833 Fe\n0.664429 0.890439 0.780699 Si\n0.335569 0.109561 0.219301 Si\n0.499999 0.500000 0.500000 C\n",
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{
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"structure_string": "Ti2 Fe1 Se4\n1.0\n3.452549 0.000000 -0.921235\n-0.746120 5.547026 -2.796269\n0.011214 -0.011445 6.972276\nTi Fe Se\n2 1 4\ndirect\n0.749344 0.731448 0.498689 Ti\n0.250655 0.268552 0.501312 Ti\n0.000000 0.000000 0.000000 Fe\n0.624498 0.954191 0.248997 Se\n0.375501 0.045809 0.751004 Se\n0.883503 0.548595 0.767010 Se\n0.116496 0.451405 0.232991 Se\n",
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{
"id": "jvasp-79716",
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"updated_at": "2022-09-04T14:37:05.856908Z",
"structure_string": "Ta2 Os1 Pd1\n1.0\n-10.613104 1.854309 -3.099588\n-7.409039 1.100013 0.428988\n-6.568901 3.476224 -1.026108\nTa Os Pd\n2 1 1\ndirect\n0.748357 0.000114 0.000116 Ta\n0.251650 -0.000122 -0.000122 Ta\n0.499997 0.000002 0.000003 Os\n-0.000005 0.000004 0.000004 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density": 16.589508017231044,
"density_atomic": 0.06068179830263499,
"volume": 65.91762459067249,
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"formula_full": "Ta2 Os1 Pd1",
"formula_reduced": "Ta2OsPd",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-8490",
"created_at": "2022-09-04T14:37:05.867884Z",
"updated_at": "2022-09-04T14:37:05.867918Z",
"structure_string": "In4 Se4\n1.0\n0.000000 11.901998 -0.204208\n4.169449 0.000000 0.000000\n0.000000 -1.714352 -4.390364\nIn Se\n4 4\ndirect\n0.886218 0.000000 0.031792 In\n0.113782 0.000000 0.968207 In\n0.386218 0.500000 0.031792 In\n0.613782 0.500000 0.968208 In\n0.156205 0.500000 0.645734 Se\n0.843795 0.500000 0.354265 Se\n0.656205 0.000000 0.645734 Se\n0.343795 0.000000 0.354265 Se\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "In-Se",
"density": 5.868330585002781,
"density_atomic": 0.03647463883548453,
"volume": 219.33047880427978,
"volume_molar": 16.510487703969616,
"formula_full": "In4 Se4",
"formula_reduced": "InSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0939444555555555,
"spacegroup": 12
},
{
"id": "jvasp-8734",
"created_at": "2022-09-04T14:37:05.925768Z",
"updated_at": "2022-09-04T14:37:05.925799Z",
"structure_string": "Cu1 Cl2\n1.0\n3.182811 -0.000000 0.914429\n1.593250 3.448542 0.450795\n0.045560 -0.035912 5.837769\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.262163 0.229963 0.245712 Cl\n0.737837 0.770037 0.754288 Cl\n",
"nsites": 3,
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"elements": [
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"density": 3.492234160828231,
"density_atomic": 0.046925428459202966,
"volume": 63.9312223352037,
"volume_molar": 12.833427328715086,
"formula_full": "Cu1 Cl2",
"formula_reduced": "CuCl2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-30337",
"created_at": "2022-09-04T14:37:06.036280Z",
"updated_at": "2022-09-04T14:37:06.036299Z",
"structure_string": "Co5 Bi1 O12\n1.0\n2.529750 4.394287 0.483790\n-2.557789 4.397815 0.241896\n0.435364 0.756247 8.663645\nCo Bi O\n5 1 12\ndirect\n0.166565 0.666869 0.500001 Co\n0.666671 0.666659 0.000000 Co\n0.333330 0.333343 0.000000 Co\n0.833435 0.333133 0.500000 Co\n0.500000 0.000001 0.500000 Co\n0.000000 0.000000 0.000000 Bi\n0.039419 0.378304 0.881285 O\n0.338903 0.000000 0.118687 O\n0.582277 0.378304 0.118715 O\n0.799951 0.667334 0.600525 O\n0.130924 0.000001 0.605446 O\n0.200050 0.332668 0.399476 O\n0.532716 0.667334 0.399476 O\n0.661097 0.000001 0.881313 O\n0.417723 0.621698 0.881286 O\n0.960581 0.621698 0.118716 O\n0.467284 0.332668 0.600525 O\n0.869076 0.000001 0.394555 O\n",
"nsites": 18,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Co-O",
"density": 6.019449820058329,
"density_atomic": 0.09379856076681602,
"volume": 191.90059903742176,
"volume_molar": 6.420291218509302,
"formula_full": "Co5 Bi1 O12",
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{
"id": "jvasp-9731",
"created_at": "2022-09-04T14:37:06.053872Z",
"updated_at": "2022-09-04T14:37:06.053895Z",
"structure_string": "Y2 Si2 O7\n1.0\n4.733562 -0.001066 -0.590446\n-0.895956 5.418376 -1.477386\n-0.003493 0.000031 5.687196\nY Si O\n2 2 7\ndirect\n0.000000 0.306199 0.693801 Y\n-0.000000 0.693801 0.306199 Y\n0.413166 0.218763 0.218763 Si\n0.586833 0.781236 0.781236 Si\n0.777637 0.913588 0.613799 O\n0.222362 0.386200 0.086411 O\n0.222362 0.086412 0.386200 O\n0.777637 0.613799 0.913588 O\n0.500000 -0.000000 -0.000000 O\n0.284382 0.618920 0.618920 O\n0.715617 0.381080 0.381079 O\n",
"nsites": 11,
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"elements": [
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"O"
],
"chemical_system": "O-Si-Y",
"density": 3.939050723276937,
"density_atomic": 0.075419916893698,
"volume": 145.8500679005541,
"volume_molar": 7.984814897751768,
"formula_full": "Y2 Si2 O7",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 12
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{
"id": "jvasp-80762",
"created_at": "2022-09-04T14:37:06.066299Z",
"updated_at": "2022-09-04T14:37:06.066326Z",
"structure_string": "Mg2 Hg1 Pb1\n1.0\n-11.457151 2.480397 -2.564892\n-8.349989 1.444979 1.078537\n-7.328116 4.335425 -0.691569\nMg Hg Pb\n2 1 1\ndirect\n0.715038 0.029439 0.029443 Mg\n0.284962 -0.029439 -0.029441 Mg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.000001 Pb\n",
"nsites": 4,
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"elements": [
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"Hg",
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],
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"density": 7.830382631446574,
"density_atomic": 0.041328366720005665,
"volume": 96.78582333290551,
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"formula_full": "Mg2 Hg1 Pb1",
"formula_reduced": "Mg2HgPb",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-100807",
"created_at": "2022-09-04T14:37:06.108290Z",
"updated_at": "2022-09-04T14:37:06.108311Z",
"structure_string": "Sr2 Cd2 Pb2\n1.0\n5.159113 0.061716 3.931627\n2.618769 4.445481 3.931627\n-0.074977 -0.043448 8.081898\nSr Cd Pb\n2 2 2\ndirect\n0.456041 0.456042 0.797100 Sr\n0.543957 0.543958 0.202902 Sr\n0.848042 0.848043 0.596241 Cd\n0.151957 0.151958 0.403760 Cd\n0.168506 0.168506 0.780525 Pb\n0.831493 0.831494 0.219476 Pb\n",
"nsites": 6,
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"elements": [
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"Cd",
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],
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"density": 7.279973477592637,
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"volume": 185.77622204585282,
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{
"id": "jvasp-29509",
"created_at": "2022-09-04T14:37:06.142893Z",
"updated_at": "2022-09-04T14:37:06.142928Z",
"structure_string": "Cr3 O8\n1.0\n5.418067 -0.919837 -1.173538\n-2.285866 5.041766 -0.966270\n-0.519893 -0.663071 5.293283\nCr O\n3 8\ndirect\n0.409046 0.240013 0.649079 Cr\n-0.000000 0.500001 0.500000 Cr\n0.590954 0.759986 0.350918 Cr\n0.281536 0.938775 0.734534 O\n0.229450 0.074177 0.303612 O\n0.795724 0.452944 0.734521 O\n0.770554 0.925821 0.696385 O\n0.712989 0.541250 0.254220 O\n0.718465 0.061227 0.265467 O\n0.204277 0.547058 0.265481 O\n0.287011 0.458749 0.745779 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.782311151418345,
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"volume": 124.6766004015737,
"volume_molar": 6.82563670087772,
"formula_full": "Cr3 O8",
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"spacegroup": 12
},
{
"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",
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"density": 11.676639677933066,
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"volume": 74.7204488205589,
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"formula_full": "Cd1 Rh2 Pb1",
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"spacegroup": 12
},
{
"id": "jvasp-5248",
"created_at": "2022-09-04T14:37:06.314690Z",
"updated_at": "2022-09-04T14:37:06.314712Z",
"structure_string": "Nb6 Cl30\n1.0\n5.796941 -0.008266 0.041959\n0.088353 12.771453 0.333919\n-0.019922 -0.002561 12.776108\nNb Cl\n6 30\ndirect\n0.000000 0.111523 0.888477 Nb\n0.487356 0.221660 0.444818 Nb\n0.512644 0.555181 0.778340 Nb\n-0.000000 0.888476 0.111523 Nb\n0.487356 0.444818 0.221661 Nb\n0.512644 0.778339 0.555182 Nb\n0.265575 0.802924 0.417273 Cl\n0.734425 0.582726 0.197076 Cl\n0.285206 0.614029 0.614029 Cl\n0.240794 0.469458 0.083580 Cl\n0.724752 0.132493 0.327926 Cl\n0.275248 0.672074 0.867507 Cl\n0.275248 0.867507 0.672075 Cl\n0.724752 0.327925 0.132493 Cl\n0.240794 0.083580 0.469459 Cl\n0.759204 0.530541 0.916420 Cl\n0.759204 0.916419 0.530542 Cl\n0.714793 0.385971 0.385971 Cl\n0.249262 0.338218 0.534111 Cl\n0.230738 0.947325 0.947326 Cl\n0.750738 0.465889 0.661783 Cl\n0.750737 0.661782 0.465890 Cl\n0.249262 0.534110 0.338218 Cl\n0.734425 0.197075 0.582727 Cl\n0.265575 0.417273 0.802925 Cl\n0.751511 0.249810 0.863698 Cl\n0.259270 0.280679 0.280679 Cl\n0.248489 0.136302 0.750190 Cl\n0.751511 0.863697 0.249810 Cl\n0.232548 0.200701 0.005232 Cl\n0.767451 0.994767 0.799299 Cl\n0.767452 0.799298 0.994768 Cl\n0.232548 0.005232 0.200701 Cl\n0.769261 0.052674 0.052675 Cl\n0.248489 0.750189 0.136302 Cl\n0.740729 0.719320 0.719321 Cl\n",
"nsites": 36,
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],
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}
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}