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{
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{
"id": "jvasp-11822",
"created_at": "2022-09-04T14:38:13.831474Z",
"updated_at": "2022-09-04T14:38:13.831504Z",
"structure_string": "Ba1 La1 Mn2 O6\n1.0\n3.923263 0.000000 -0.000000\n0.000000 3.923263 -0.000000\n0.000000 -0.000000 7.835811\nBa La Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.747771 Mn\n0.500000 0.500000 0.252229 Mn\n0.000000 0.500000 0.730175 O\n0.500000 0.000000 0.730175 O\n0.000000 0.500000 0.269825 O\n0.500000 0.000000 0.269825 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"volume": 120.60874466974109,
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{
"id": "jvasp-43819",
"created_at": "2022-09-04T14:36:10.027496Z",
"updated_at": "2022-09-04T14:36:10.027521Z",
"structure_string": "Mn8 O4 F12\n1.0\n4.785099 -0.143349 0.000000\n-0.143349 4.785099 0.000000\n0.000000 0.000000 12.653568\nMn O F\n8 4 12\ndirect\n0.952502 0.952502 0.000000 Mn\n0.024740 0.024740 0.249233 Mn\n0.025695 0.025695 0.500000 Mn\n0.024740 0.024740 0.750767 Mn\n0.487800 0.487800 0.625250 Mn\n0.488715 0.488715 0.124765 Mn\n0.487800 0.487800 0.374751 Mn\n0.488715 0.488715 0.875235 Mn\n0.316846 0.316846 0.751721 O\n0.660221 0.660221 0.000000 O\n0.316846 0.316846 0.248279 O\n0.316479 0.316479 0.500000 O\n0.818945 0.210085 0.624458 F\n0.188796 0.785760 0.125407 F\n0.210085 0.818945 0.375542 F\n0.210085 0.818945 0.624458 F\n0.188796 0.785760 0.874593 F\n0.264852 0.264852 0.000000 F\n0.711832 0.711832 0.256105 F\n0.713216 0.713216 0.500000 F\n0.711832 0.711832 0.743895 F\n0.785760 0.188796 0.125407 F\n0.818945 0.210085 0.375542 F\n0.785760 0.188796 0.874593 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.196123743821876,
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"volume": 289.4709111182622,
"volume_molar": 7.2634773861651,
"formula_full": "Mn8 O4 F12",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
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"spacegroup": 38
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{
"id": "jvasp-23370",
"created_at": "2022-09-04T14:37:31.930826Z",
"updated_at": "2022-09-04T14:37:31.930848Z",
"structure_string": "Na5 Os1 O6\n1.0\n5.501837 0.019328 -0.998498\n-1.533626 4.658151 -2.781404\n0.010713 0.001899 5.637949\nNa Os O\n5 1 6\ndirect\n-0.000001 0.666501 0.333499 Na\n0.500000 0.175042 0.824958 Na\n0.500000 0.500000 0.500000 Na\n-0.000001 0.333499 0.666501 Na\n0.500000 0.824958 0.175043 Na\n0.000000 0.000000 0.000000 Os\n0.208045 0.795198 0.795198 O\n0.791954 0.204803 0.204802 O\n0.216514 0.071479 0.352805 O\n0.783485 0.647195 0.928522 O\n0.783485 0.928522 0.647195 O\n0.216514 0.352805 0.071479 O\n",
"nsites": 12,
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"volume": 144.73988141718056,
"volume_molar": 7.263699495666414,
"formula_full": "Na5 Os1 O6",
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"formula_anonymous": "AB5C6",
"energy_above_hull": 1.5810309166666667,
"spacegroup": 12
},
{
"id": "jvasp-34591",
"created_at": "2022-09-04T14:36:40.023153Z",
"updated_at": "2022-09-04T14:36:40.023172Z",
"structure_string": "Li2 Y2 F8\n1.0\n4.808776 0.214775 -1.905646\n-1.010443 4.659626 -2.019662\n-0.198020 -0.093162 6.519570\nLi Y F\n2 2 8\ndirect\n0.374896 0.124896 0.749792 Li\n0.625106 0.875106 0.250209 Li\n0.124985 0.374985 0.249968 Y\n0.875018 0.625018 0.750033 Y\n0.457479 0.764400 0.588264 F\n0.264428 0.630981 0.088300 F\n0.869217 0.676137 0.411738 F\n0.823874 0.957321 0.088301 F\n0.542523 0.235602 0.411737 F\n0.130786 0.323865 0.588263 F\n0.176128 0.042681 0.911701 F\n0.735574 0.369021 0.911701 F\n",
"nsites": 12,
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"elements": [
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"Y",
"F"
],
"chemical_system": "F-Li-Y",
"density": 3.9428234255323122,
"density_atomic": 0.08290563449967546,
"volume": 144.74287631254995,
"volume_molar": 7.263849793012047,
"formula_full": "Li2 Y2 F8",
"formula_reduced": "LiYF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 88
},
{
"id": "jvasp-14156",
"created_at": "2022-09-04T14:36:02.035591Z",
"updated_at": "2022-09-04T14:36:02.035611Z",
"structure_string": "Li2 Y2 F8\n1.0\n4.761741 -0.000020 -2.032635\n-0.867695 4.682318 -2.032538\n-0.030031 -0.035984 6.523180\nLi Y F\n2 2 8\ndirect\n0.125000 0.375032 0.250024 Li\n0.875001 0.624970 0.749977 Li\n0.375013 0.125009 0.750004 Y\n0.624988 0.874992 0.249997 Y\n0.676171 0.542584 0.911752 F\n0.369187 0.176173 0.411748 F\n0.764428 0.130823 0.088252 F\n0.957409 0.264411 0.588230 F\n0.630814 0.823829 0.588253 F\n0.323830 0.457417 0.088249 F\n0.235573 0.869178 0.911749 F\n0.042593 0.735590 0.411771 F\n",
"nsites": 12,
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"elements": [
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"formula_anonymous": "ABC4",
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"spacegroup": 88
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{
"id": "jvasp-98049",
"created_at": "2022-09-04T14:36:03.330776Z",
"updated_at": "2022-09-04T14:36:03.330802Z",
"structure_string": "Ta6 Fe16 Si7\n1.0\n6.849389 0.000000 3.954496\n2.283130 6.457665 3.954496\n0.000000 0.000000 7.908993\nTa Fe Si\n6 16 7\ndirect\n0.796846 0.796847 0.203154 Ta\n0.203154 0.796847 0.796846 Ta\n0.203154 0.796847 0.203154 Ta\n0.796846 0.203154 0.796846 Ta\n0.203154 0.203154 0.796846 Ta\n0.796846 0.203154 0.203154 Ta\n0.172998 0.172998 0.481006 Fe\n0.827002 0.827003 0.827002 Fe\n0.827002 0.827003 0.518994 Fe\n0.380278 0.380278 0.380278 Fe\n0.619722 0.619723 0.140834 Fe\n0.140833 0.619723 0.619722 Fe\n0.619722 0.140834 0.619722 Fe\n0.859166 0.380278 0.380278 Fe\n0.380278 0.859167 0.380278 Fe\n0.172998 0.481007 0.172998 Fe\n0.481006 0.172998 0.172998 Fe\n0.619722 0.619723 0.619722 Fe\n0.518994 0.827003 0.827002 Fe\n0.380278 0.380278 0.859166 Fe\n0.172998 0.172998 0.172998 Fe\n0.827002 0.518994 0.827002 Fe\n0.500000 -0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n-0.000000 -0.000000 0.500000 Si\n0.500000 -0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
"nsites": 29,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Si-Ta",
"density": 10.328106053311158,
"density_atomic": 0.08289903271161986,
"volume": 349.8231408909444,
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"formula_full": "Ta6 Fe16 Si7",
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"formula_anonymous": "A6B7C16",
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"spacegroup": 225
},
{
"id": "jvasp-49847",
"created_at": "2022-09-04T14:36:12.375595Z",
"updated_at": "2022-09-04T14:36:12.375620Z",
"structure_string": "Zn12 N8\n1.0\n3.400632 -0.000000 0.000000\n-0.000000 5.890641 0.000000\n0.000000 0.000000 12.043658\nZn N\n12 8\ndirect\n0.749999 0.583338 0.079202 Zn\n0.250000 0.083338 0.420798 Zn\n0.250000 0.416647 0.579198 Zn\n0.250000 0.750070 0.249993 Zn\n0.250000 0.416662 0.920798 Zn\n0.250000 0.083353 0.079198 Zn\n0.250000 0.749930 0.749993 Zn\n0.749999 0.249930 0.750007 Zn\n0.749999 0.583353 0.420802 Zn\n0.749999 0.250070 0.250007 Zn\n0.749999 0.916662 0.579202 Zn\n0.749999 0.916647 0.920802 Zn\n0.250000 0.749998 0.500003 N\n0.749999 0.583391 0.250001 N\n0.749999 0.249998 -0.000003 N\n0.749999 0.916609 0.750001 N\n0.749999 0.250002 0.499997 N\n0.250000 0.083391 0.249999 N\n0.250000 0.416609 0.749999 N\n0.250000 0.750002 0.000003 N\n",
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"elements": [
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"N"
],
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"density": 6.173654777878727,
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"volume": 241.2573802113074,
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"formula_full": "Zn12 N8",
"formula_reduced": "Zn3N2",
"formula_anonymous": "A2B3",
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"spacegroup": 194
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{
"id": "jvasp-102939",
"created_at": "2022-09-04T14:36:45.140906Z",
"updated_at": "2022-09-04T14:36:45.140939Z",
"structure_string": "Fe2 Cu6\n1.0\n5.166264 0.000000 0.000000\n-2.583132 4.474116 0.000000\n-0.000000 -0.000000 4.175058\nFe Cu\n2 6\ndirect\n0.333333 0.666668 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.167073 0.334145 0.250000 Cu\n0.665855 0.832928 0.250000 Cu\n0.167074 0.832928 0.250000 Cu\n0.832927 0.665856 0.750000 Cu\n0.334145 0.167073 0.750000 Cu\n0.832926 0.167073 0.750000 Cu\n",
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"volume": 96.50422960339172,
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"formula_full": "Fe2 Cu6",
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"spacegroup": 194
},
{
"id": "jvasp-52572",
"created_at": "2022-09-04T14:36:14.118833Z",
"updated_at": "2022-09-04T14:36:14.118857Z",
"structure_string": "Li1 Ag1 F2\n1.0\n2.981307 0.000573 -0.002574\n1.490455 2.581953 -0.002595\n1.444597 0.810333 6.267584\nLi Ag F\n1 1 2\ndirect\n0.503124 0.497622 0.497533 Li\n0.003318 -0.002568 0.997540 Ag\n0.891838 0.883685 0.328028 F\n0.114564 0.111403 0.667047 F\n",
"nsites": 4,
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],
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"volume": 48.25272666176572,
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},
{
"id": "jvasp-118398",
"created_at": "2022-09-04T14:38:33.299561Z",
"updated_at": "2022-09-04T14:38:33.299597Z",
"structure_string": "H3 Cl1\n1.0\n3.533189 -0.138598 0.557170\n3.114816 -3.694462 0.190403\n0.900321 -2.831136 -3.916510\nH Cl\n3 1\ndirect\n0.858118 0.194577 0.712816 H\n0.434446 0.313690 0.955092 H\n0.647578 0.041853 0.080414 H\n0.104847 0.158118 0.504862 Cl\n",
"nsites": 4,
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],
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"formula_full": "H3 Cl1",
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},
{
"id": "jvasp-74951",
"created_at": "2022-09-04T14:35:56.839646Z",
"updated_at": "2022-09-04T14:35:56.839663Z",
"structure_string": "Be2 Ge1 Ir1\n1.0\n3.158842 0.000000 0.000000\n-0.000000 3.158842 -0.000000\n0.000000 -0.000000 4.835855\nBe Ge Ir\n2 1 1\ndirect\n0.000000 0.000000 0.007312 Be\n0.500000 0.500000 0.238927 Be\n0.000000 0.000000 0.485261 Ge\n0.500000 0.500000 0.768502 Ir\n",
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],
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{
"id": "jvasp-43339",
"created_at": "2022-09-04T14:36:13.550819Z",
"updated_at": "2022-09-04T14:36:13.550844Z",
"structure_string": "Ti2 Mn2 P4 O16\n1.0\n0.000000 4.919300 -0.021766\n5.914568 0.000000 0.000000\n0.000000 -0.093375 -9.950356\nTi Mn P O\n2 2 4 16\ndirect\n0.554199 0.250000 0.224263 Ti\n0.445802 0.750000 0.775738 Ti\n0.058070 0.750000 0.274031 Mn\n0.941931 0.250000 0.725970 Mn\n0.581779 0.750000 0.090575 P\n0.132791 0.250000 0.403553 P\n0.867210 0.750000 0.596448 P\n0.418222 0.250000 0.909426 P\n0.279903 0.042023 0.837224 O\n0.279903 0.457978 0.837224 O\n0.712009 0.550604 0.668187 O\n0.712009 0.949397 0.668187 O\n0.167753 0.750000 0.641469 O\n0.157565 0.250000 0.553914 O\n0.842436 0.750000 0.446086 O\n0.720098 0.542023 0.162777 O\n0.287992 0.449397 0.331814 O\n0.287992 0.050603 0.331814 O\n0.723278 0.250000 0.894517 O\n0.720098 0.957978 0.162777 O\n0.276723 0.750000 0.105484 O\n0.342177 0.250000 0.060487 O\n0.832248 0.250000 0.358532 O\n0.657824 0.750000 0.939514 O\n",
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],
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"density_atomic": 0.08289498417186807,
"volume": 289.52294568559483,
"volume_molar": 7.264783050702028,
"formula_full": "Ti2 Mn2 P4 O16",
"formula_reduced": "TiMn(PO4)2",
"formula_anonymous": "ABC2D8",
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}
]
}