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{
"id": "jvasp-57577",
"created_at": "2022-09-04T14:36:34.902310Z",
"updated_at": "2022-09-04T14:36:34.902342Z",
"structure_string": "Ti1 Fe1 Bi2 O6\n1.0\n5.652234 -0.000286 -0.002948\n-2.825352 4.895353 0.002848\n-2.823612 -1.633334 4.610482\nTi Fe Bi O\n1 1 2 6\ndirect\n0.456877 0.728413 0.185293 Ti\n0.460337 0.230146 0.690449 Fe\n0.006757 0.503345 0.510107 Bi\n0.003740 0.001833 0.005623 Bi\n0.492434 0.932789 0.883917 O\n0.345728 0.457912 0.381298 O\n0.951112 0.559665 0.883989 O\n0.324238 0.391427 0.883926 O\n0.493383 0.035618 0.381214 O\n0.923392 0.887851 0.381181 O\n",
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{
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{
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"updated_at": "2022-09-04T14:36:18.883453Z",
"structure_string": "Si2 Pt6\n1.0\n4.764655 0.048624 -2.628161\n-3.105519 4.595142 -0.079127\n0.044701 -0.028032 5.546445\nSi Pt\n2 6\ndirect\n0.078299 0.287203 0.287204 Si\n0.921700 0.712796 0.712797 Si\n0.500000 0.725624 0.274375 Pt\n0.500000 0.274375 0.725626 Pt\n-0.000000 0.815648 0.184351 Pt\n-0.000000 0.184352 0.815649 Pt\n0.639004 0.281403 0.281404 Pt\n0.360996 0.718596 0.718597 Pt\n",
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"volume": 122.57318409374206,
"volume_molar": 9.226912100173845,
"formula_full": "Si2 Pt6",
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{
"id": "jvasp-69244",
"created_at": "2022-09-04T14:35:46.205196Z",
"updated_at": "2022-09-04T14:35:46.205233Z",
"structure_string": "Ba1 Sc4 Fe1\n1.0\n0.000000 4.302200 4.302200\n4.302200 -0.000000 4.302200\n4.302200 4.302200 -0.000000\nBa Sc Fe\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.116742 0.627753 0.627753 Sc\n0.627753 0.627753 0.627753 Sc\n0.627753 0.116742 0.627753 Sc\n0.627753 0.627753 0.116742 Sc\n0.000000 0.000000 0.000000 Fe\n",
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"volume": 159.25819289329598,
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"formula_full": "Ba1 Sc4 Fe1",
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"spacegroup": 216
},
{
"id": "jvasp-37122",
"created_at": "2022-09-04T14:38:01.874423Z",
"updated_at": "2022-09-04T14:38:01.874445Z",
"structure_string": "Pd2 N2\n1.0\n2.909932 -0.000000 0.000000\n-0.000000 2.909932 0.000000\n0.000000 0.000000 5.696624\nPd N\n2 2\ndirect\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.749999 N\n0.000000 0.000000 0.250000 N\n",
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"density": 8.291223893051658,
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"volume": 48.23732722482695,
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"formula_full": "Pd2 N2",
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{
"id": "jvasp-119916",
"created_at": "2022-09-04T14:38:51.810183Z",
"updated_at": "2022-09-04T14:38:51.810210Z",
"structure_string": "B1 H1 O2\n1.0\n2.493519 -0.000000 0.000000\n-1.246760 2.159451 -0.000000\n-0.000000 -0.000000 4.446428\nB H O\n1 1 2\ndirect\n0.333334 0.666666 0.002526 B\n0.000000 0.000000 0.549917 H\n0.666667 0.333333 0.166629 O\n0.000000 0.000000 0.770788 O\n",
"nsites": 4,
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},
{
"id": "jvasp-50089",
"created_at": "2022-09-04T14:37:07.401836Z",
"updated_at": "2022-09-04T14:37:07.401853Z",
"structure_string": "Li3 Y3 Zr1 O8\n1.0\n-2.192554 2.192554 5.283445\n2.192554 -2.192554 5.283445\n4.314448 4.314448 -10.566889\nLi Y Zr O\n3 3 1 8\ndirect\n0.258196 0.758195 0.258196 Li\n0.500000 0.500000 0.500000 Li\n0.241804 0.741803 0.741804 Li\n0.746563 0.246564 0.246564 Y\n0.000000 0.000000 0.500000 Y\n0.753435 0.253436 0.753436 Y\n0.000000 0.000000 0.000000 Zr\n0.002398 0.452237 0.257098 O\n0.511799 0.061958 0.257098 O\n0.205009 0.205009 -0.000000 O\n0.794990 0.794990 -0.000000 O\n0.215665 0.215665 0.500000 O\n0.784335 0.784335 0.500000 O\n0.547763 0.997602 0.742902 O\n0.938041 0.488201 0.742902 O\n",
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"density_atomic": 0.07503062075853414,
"volume": 199.91837796828926,
"volume_molar": 8.02624408423947,
"formula_full": "Li3 Y3 Zr1 O8",
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"formula_anonymous": "AB3C3D8",
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"spacegroup": 21
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{
"id": "jvasp-36090",
"created_at": "2022-09-04T14:37:30.185195Z",
"updated_at": "2022-09-04T14:37:30.185219Z",
"structure_string": "Ce2 Ga8 Co18\n1.0\n-3.966249 3.966249 5.847845\n3.966249 -3.966249 5.847845\n3.966249 3.966249 -5.847845\nCe Ga Co\n2 8 18\ndirect\n0.750001 0.750001 0.000000 Ce\n0.250000 0.250000 0.000000 Ce\n0.304912 0.445982 0.500000 Ga\n0.554018 0.054018 0.858931 Ga\n0.195090 0.695090 0.141070 Ga\n0.945982 0.804912 0.500000 Ga\n0.695090 0.554020 0.500000 Ga\n0.445981 0.945982 0.141070 Ga\n0.804913 0.304912 0.858931 Ga\n0.054018 0.195088 0.500000 Ga\n0.000000 0.499999 0.499999 Co\n0.939742 0.439743 0.730152 Co\n0.709591 0.209590 0.269849 Co\n0.439743 0.709591 0.500002 Co\n0.209590 0.939742 0.499999 Co\n0.060259 0.560260 0.269849 Co\n0.290412 0.790411 0.730152 Co\n0.499999 0.000000 0.499999 Co\n0.698097 0.438417 0.136515 Co\n0.938418 0.198098 0.136517 Co\n0.561583 0.698097 0.259679 Co\n0.438419 0.301902 0.740322 Co\n0.560260 0.290412 0.500002 Co\n0.301902 0.561582 0.863484 Co\n0.801901 0.938418 0.740322 Co\n0.198097 0.061583 0.259679 Co\n0.061583 0.801902 0.863485 Co\n0.790411 0.060259 0.499999 Co\n",
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],
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"density": 8.56871335930858,
"density_atomic": 0.07609256708896471,
"volume": 367.97286609168276,
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"formula_full": "Ce2 Ga8 Co18",
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},
{
"id": "jvasp-42631",
"created_at": "2022-09-04T14:36:03.990876Z",
"updated_at": "2022-09-04T14:36:03.990898Z",
"structure_string": "Li4 Fe2 P4 O14\n1.0\n0.000000 -0.000000 7.095755\n6.528023 -3.150699 3.547877\n6.528023 3.150699 -3.547877\nLi Fe P O\n4 2 4 14\ndirect\n0.000000 0.225495 0.225495 Li\n0.500000 0.274505 0.274505 Li\n-0.000000 0.774505 0.774505 Li\n0.500000 0.725495 0.725495 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.564023 0.639740 0.139740 P\n0.435978 0.139740 0.639740 P\n0.564023 0.860260 0.360260 P\n0.435978 0.360260 0.860260 P\n0.711662 0.942939 0.442939 O\n0.288339 0.442939 0.942939 O\n0.637858 0.661200 0.562216 O\n0.362142 0.562216 0.661200 O\n0.329912 0.250000 0.750000 O\n0.670089 0.750000 0.250000 O\n0.763158 0.161200 0.062216 O\n0.637858 0.437784 0.338799 O\n0.711662 0.557061 0.057061 O\n0.288339 0.057061 0.557061 O\n0.236842 0.838799 0.937783 O\n0.236842 0.062216 0.161201 O\n0.362142 0.338799 0.437784 O\n0.763158 0.937783 0.838799 O\n",
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"formula_full": "Li4 Fe2 P4 O14",
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{
"id": "jvasp-112917",
"created_at": "2022-09-04T14:38:43.137178Z",
"updated_at": "2022-09-04T14:38:43.137206Z",
"structure_string": "Li5 Mn3 O8\n1.0\n4.805850 -0.015949 -1.432286\n-0.832904 4.848438 0.000961\n-0.008234 0.002533 5.685919\nLi Mn O\n5 3 8\ndirect\n0.494355 0.241315 0.868086 Li\n0.505646 0.758685 0.131913 Li\n0.495640 0.761523 0.618296 Li\n0.504362 0.238476 0.381704 Li\n0.000000 -0.000000 0.500001 Li\n0.000000 -0.000000 -0.000000 Mn\n0.000504 0.499567 0.256739 Mn\n-0.000503 0.500433 0.743261 Mn\n0.225471 0.861162 0.820350 O\n0.222597 0.366937 0.055572 O\n0.231113 0.392944 0.559169 O\n0.228234 0.862702 0.294278 O\n0.777405 0.633062 0.944428 O\n0.774530 0.138838 0.179650 O\n0.771767 0.137297 0.705722 O\n0.768889 0.607056 0.440831 O\n",
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"volume": 132.35713409684433,
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{
"id": "jvasp-67734",
"created_at": "2022-09-04T14:36:17.610672Z",
"updated_at": "2022-09-04T14:36:17.610697Z",
"structure_string": "Ca1 Be1 Ir2\n1.0\n3.042061 0.000000 -0.000000\n0.000000 3.042061 0.000000\n0.000000 0.000000 6.899741\nCa Be Ir\n1 1 2\ndirect\n0.500000 0.500000 0.748536 Ca\n0.000000 0.000000 0.410903 Be\n0.000000 0.000000 0.034813 Ir\n0.500000 0.500000 0.305748 Ir\n",
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{
"id": "jvasp-98473",
"created_at": "2022-09-04T14:35:44.702762Z",
"updated_at": "2022-09-04T14:35:44.702787Z",
"structure_string": "Ba2 Co2 P4 O14\n1.0\n5.337110 0.079890 -0.132058\n-0.614607 7.115121 -1.501083\n-0.099164 -0.128155 7.620346\nBa Co P O\n2 2 4 14\ndirect\n0.795589 0.227201 0.071631 Ba\n0.204412 0.772798 0.928371 Ba\n0.202170 0.613344 0.395396 Co\n0.797829 0.386655 0.604606 Co\n0.707828 0.814319 0.598215 P\n0.292171 0.185680 0.401785 P\n0.294858 0.269354 0.788439 P\n0.705141 0.730646 0.211561 P\n0.461894 0.603526 0.201916 O\n0.295888 0.152479 0.930423 O\n0.704113 0.847520 0.069578 O\n0.564903 0.267842 0.396735 O\n0.060222 0.384706 0.800692 O\n0.270949 0.123341 0.592805 O\n0.729052 0.876659 0.407196 O\n0.892836 0.654077 0.589067 O\n0.107163 0.345922 0.410933 O\n0.211381 0.017070 0.255097 O\n0.788620 0.982928 0.744903 O\n0.435098 0.732158 0.603265 O\n0.939779 0.615293 0.199309 O\n0.538105 0.396473 0.798085 O\n",
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}
]
}