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{
"id": "jvasp-12045",
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"structure_string": "Mg3 Si4 H2 O12\n1.0\n2.611166 4.617393 -0.496358\n-2.643262 4.623501 0.385070\n-0.116415 -0.020447 9.430298\nMg Si H O\n3 4 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666650 0.666868 0.000225 Mg\n0.333349 0.333131 0.999775 Mg\n0.236081 0.754676 0.704474 Si\n0.763918 0.245324 0.295526 Si\n0.901962 0.421834 0.704472 Si\n0.098037 0.578165 0.295528 Si\n0.595993 0.065607 0.780919 H\n0.404007 0.934393 0.219081 H\n0.450810 0.360092 0.355701 O\n0.549189 0.639907 0.644299 O\n0.984602 0.894447 0.353276 O\n0.015397 0.105552 0.646724 O\n0.915573 0.428898 0.353444 O\n0.704990 0.298532 0.118841 O\n0.040516 0.630421 0.118808 O\n0.959483 0.369578 0.881192 O\n0.629355 0.033801 0.885839 O\n0.295009 0.701467 0.881159 O\n0.084426 0.571101 0.646556 O\n0.370644 0.966198 0.114161 O\n",
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{
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"structure_string": "Li2 Fe3 O3 F5\n1.0\n5.853781 0.000557 0.000506\n-2.926549 -5.085777 0.048397\n-2.926555 1.661896 -4.780917\nLi Fe O F\n2 3 3 5\ndirect\n0.741360 0.626644 0.377119 Li\n0.262404 0.626646 0.377117 Li\n0.225844 0.585070 0.866616 Fe\n0.507799 0.253107 0.762510 Fe\n0.764507 0.149663 0.379351 Fe\n0.754600 0.365209 0.610349 O\n0.755817 0.360863 0.150770 O\n0.220966 0.365220 0.610350 O\n0.230262 0.845319 0.615201 F\n0.723948 0.882045 0.136290 F\n0.278295 0.411629 0.144964 F\n0.739813 0.896556 0.583075 F\n0.294376 0.882025 0.136284 F\n",
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{
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"created_at": "2022-09-04T14:38:04.615925Z",
"updated_at": "2022-09-04T14:38:04.615948Z",
"structure_string": "Li1 V1 P2 O8\n1.0\n4.010601 2.580875 -0.366924\n0.000000 5.161751 0.000000\n-0.646220 0.000000 7.406714\nLi V P O\n1 1 2 8\ndirect\n0.568830 0.965585 0.412695 Li\n0.480744 0.009628 0.997247 V\n0.124378 0.687812 0.789985 P\n0.855669 0.322166 0.223815 P\n0.094436 0.202781 0.401475 O\n0.064793 0.217602 0.060521 O\n0.367152 0.327268 0.828287 O\n0.367152 0.805581 0.828287 O\n0.624214 0.193004 0.194266 O\n0.624214 0.682782 0.194266 O\n0.915884 0.792059 0.948242 O\n0.920888 0.789557 0.604290 O\n",
"nsites": 12,
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"elements": [
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{
"id": "jvasp-21786",
"created_at": "2022-09-04T14:38:13.086420Z",
"updated_at": "2022-09-04T14:38:13.086441Z",
"structure_string": "Ba2 Tb1 Ir1 O6\n1.0\n5.166507 0.000000 2.982883\n1.722169 4.871029 2.982883\n0.000000 0.000000 5.965768\nTb Ba Ir O\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 Tb\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.749999 Ba\n0.000000 0.000000 0.000000 Ir\n0.235521 0.764479 0.764478 O\n0.235521 0.764479 0.235521 O\n0.764479 0.235521 0.764478 O\n0.235521 0.235521 0.764479 O\n0.764479 0.235521 0.235520 O\n0.764479 0.764479 0.235520 O\n",
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"formula_full": "Ba2 Tb1 Ir1 O6",
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{
"id": "jvasp-45805",
"created_at": "2022-09-04T14:38:05.128865Z",
"updated_at": "2022-09-04T14:38:05.128890Z",
"structure_string": "Li8 Cr1 Fe3 O12\n1.0\n4.839255 -0.004218 -0.000412\n0.015366 4.840807 -0.000113\n0.000810 0.000096 8.253330\nLi Cr Fe O\n8 1 3 12\ndirect\n0.000000 0.499996 0.234002 Li\n0.999988 0.500002 0.923059 Li\n0.000002 -0.000005 0.251553 Li\n0.000001 0.000001 0.562484 Li\n0.499994 0.500000 0.068500 Li\n0.499996 0.500005 0.754019 Li\n0.499999 0.000000 0.418526 Li\n0.500005 0.000006 0.731867 Li\n0.000003 0.000001 0.898529 Cr\n0.499999 0.500001 0.401745 Fe\n0.500000 -0.000002 0.086660 Fe\n0.000001 0.500001 0.583453 Fe\n0.174797 0.713781 0.418515 O\n0.861141 0.252682 0.741877 O\n0.825205 0.286216 0.418514 O\n0.822386 0.214985 0.068655 O\n0.672078 0.782418 0.920096 O\n0.673777 0.715580 0.567620 O\n0.647987 0.750948 0.244262 O\n0.352015 0.249050 0.244262 O\n0.326227 0.284424 0.567618 O\n0.327924 0.217582 0.920098 O\n0.177618 0.785015 0.068653 O\n0.138860 0.747320 0.741877 O\n",
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"formula_full": "Li8 Cr1 Fe3 O12",
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{
"id": "jvasp-19363",
"created_at": "2022-09-04T14:38:09.568512Z",
"updated_at": "2022-09-04T14:38:09.568528Z",
"structure_string": "Ta2 Zn4 Sb2 O12\n1.0\n0.000000 5.471513 0.010552\n7.977023 0.000000 0.000000\n0.000000 -0.250311 -5.528963\nTa Zn Sb O\n2 4 2 12\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.500000 Ta\n0.520056 0.250000 0.477293 Zn\n0.479943 0.750000 0.522707 Zn\n0.022229 0.250000 0.013864 Zn\n0.977770 0.750000 0.986136 Zn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.321601 0.427710 0.632841 O\n0.908580 0.250000 0.375119 O\n0.678399 0.927710 0.367158 O\n0.621307 0.750000 0.868309 O\n0.858214 0.071040 0.808837 O\n0.141785 0.928960 0.191162 O\n0.858214 0.428960 0.808837 O\n0.321601 0.072290 0.632841 O\n0.378692 0.250000 0.131691 O\n0.678399 0.572290 0.367158 O\n0.141785 0.571040 0.191162 O\n0.091420 0.750000 0.624881 O\n",
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"volume": 241.29817843732894,
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"formula_full": "Ta2 Zn4 Sb2 O12",
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{
"id": "jvasp-9495",
"created_at": "2022-09-04T14:38:08.311852Z",
"updated_at": "2022-09-04T14:38:08.311881Z",
"structure_string": "Sr4 Co2 S2 O6\n1.0\n3.934081 0.000000 0.000000\n0.000000 3.934251 0.000000\n0.000000 0.000000 13.502760\nSr Co S O\n4 2 2 6\ndirect\n0.000000 0.500000 0.141361 Sr\n0.500000 0.000000 0.858639 Sr\n0.000000 0.500000 0.400723 Sr\n0.500000 0.000000 0.599276 Sr\n0.500000 0.000000 0.273984 Co\n0.000000 0.500000 0.726016 Co\n0.500000 0.000000 0.092247 S\n0.000000 0.500000 0.907754 S\n0.000000 0.000000 0.271048 O\n0.500000 0.500000 0.271052 O\n0.500000 0.500000 0.728953 O\n0.000000 0.000000 0.728948 O\n0.500000 0.000000 0.416807 O\n0.000000 0.500000 0.583194 O\n",
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],
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"volume": 208.99115680988749,
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{
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"created_at": "2022-09-04T14:38:08.313995Z",
"updated_at": "2022-09-04T14:38:08.314011Z",
"structure_string": "Li2 Cr2 P2 O8\n1.0\n5.137466 0.117647 0.628830\n2.577566 4.211218 0.335613\n0.828927 0.040749 7.569978\nLi Cr P O\n2 2 2 8\ndirect\n0.342552 0.315678 0.834727 Li\n0.661514 0.667211 0.313214 Li\n0.046857 -0.039859 0.533113 Cr\n-0.017034 -0.024772 -0.020719 Cr\n0.298868 0.368322 0.239716 P\n0.681839 0.659794 0.727773 P\n0.767052 0.297890 0.763312 O\n0.064638 0.281182 0.351488 O\n0.173625 0.524848 0.062514 O\n0.627489 0.062568 0.186282 O\n-0.008238 0.649703 0.718422 O\n0.428206 0.879186 0.886115 O\n0.549596 0.798580 0.556747 O\n0.314476 0.609326 0.339795 O\n",
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{
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"created_at": "2022-09-04T14:38:05.130531Z",
"updated_at": "2022-09-04T14:38:05.130551Z",
"structure_string": "Li4 Cr2 Cu2 O8\n1.0\n6.031987 -0.591754 0.015835\n-0.223506 6.056821 0.015835\n-2.892950 -2.721910 3.971777\nLi Cr Cu O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.499999 Li\n0.500000 0.000000 -0.000001 Li\n0.499999 0.500000 -0.000001 Li\n-0.000001 0.500000 -0.000001 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.264195 0.735809 0.015063 O\n0.271059 0.199265 0.485161 O\n0.264190 0.735803 0.484935 O\n0.800734 0.728940 0.014837 O\n0.199265 0.271060 0.985161 O\n0.735809 0.264196 0.515063 O\n0.728940 0.800734 0.514837 O\n0.735804 0.264191 0.984936 O\n",
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{
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"created_at": "2022-09-04T14:38:17.813422Z",
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"structure_string": "Na1 Zr2 Zn1 F11\n1.0\n5.325843 0.013108 2.019990\n1.014824 5.228280 2.019990\n0.001701 0.001406 7.829418\nNa Zr Zn F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.506284 0.506286 0.764143 Zr\n0.493714 0.493716 0.235858 Zr\n-0.000000 0.000000 0.500000 Zn\n0.813829 0.222529 0.687457 F\n0.777471 0.186171 0.312543 F\n0.186170 0.777472 0.312543 F\n0.222527 0.813830 0.687457 F\n0.499999 0.500001 0.500000 F\n0.328040 0.671960 0.000000 F\n0.671959 0.328041 0.000000 F\n0.246249 0.246249 0.347865 F\n0.753750 0.753752 0.652135 F\n0.266767 0.266769 0.891484 F\n0.733231 0.733233 0.108516 F\n",
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{
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"structure_string": "Ho3 Mn3 Ga2 Ge1\n1.0\n6.889747 0.000000 0.000000\n-3.444874 5.966696 0.000000\n-0.000000 -0.000000 4.113148\nHo Mn Ga Ge\n3 3 2 1\ndirect\n0.420755 0.419323 0.500000 Ho\n0.580677 0.001431 0.500000 Ho\n0.998569 0.579246 0.500000 Ho\n0.777927 0.773428 -0.000000 Mn\n0.226572 0.004498 -0.000000 Mn\n0.995502 0.222074 -0.000000 Mn\n0.333334 0.666667 -0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333334 -0.000000 Ge\n",
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],
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"formula_full": "Ho3 Mn3 Ga2 Ge1",
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{
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"created_at": "2022-09-04T14:38:04.625602Z",
"updated_at": "2022-09-04T14:38:04.625627Z",
"structure_string": "Er2 Al4 Co1 Ge2\n1.0\n4.018729 0.002394 -9.295253\n-0.169863 4.015138 -9.295253\n-0.002294 -0.002394 10.126791\nEr Al Co Ge\n2 4 1 2\ndirect\n0.184700 0.184700 0.000000 Er\n0.815301 0.815299 0.000001 Er\n0.566163 0.066162 0.500001 Al\n0.433839 0.933838 0.500002 Al\n0.066163 0.566163 0.500002 Al\n0.933839 0.433837 0.500001 Al\n0.000000 0.000000 0.000000 Co\n0.334569 0.334568 0.000000 Ge\n0.665432 0.665431 0.000001 Ge\n",
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}
]
}