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{
"id": "jvasp-15687",
"created_at": "2022-09-04T14:36:47.405124Z",
"updated_at": "2022-09-04T14:36:47.405149Z",
"structure_string": "Nd2 Fe2 Si2 C1\n1.0\n3.750503 0.000000 1.380876\n1.523753 5.332672 1.645120\n-0.049360 0.035604 5.917744\nNd Fe Si C\n2 2 2 1\ndirect\n0.058662 0.682393 0.200280 Nd\n0.941337 0.317606 0.799720 Nd\n0.694302 0.197702 0.413692 Fe\n0.305697 0.802297 0.586308 Fe\n0.321316 0.116624 0.240742 Si\n0.678683 0.883375 0.759258 Si\n0.500000 0.499999 0.500000 C\n",
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{
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"structure_string": "Ce2 Cu1 N2 O2\n1.0\n3.726769 -0.006935 -5.421812\n-0.365081 3.708850 -5.421812\n0.006298 0.006935 6.579120\nCe Cu N O\n2 1 2 2\ndirect\n0.640458 0.640457 -0.000000 Ce\n0.359542 0.359541 -0.000000 Ce\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500001 0.500001 N\n0.500000 -0.000000 0.500001 N\n0.250001 0.750000 0.500001 O\n0.750001 0.250000 0.500000 O\n",
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{
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"structure_string": "Li2 Ti2 Sb2 O1\n1.0\n3.940672 -0.018035 -6.869871\n-0.295373 3.929629 -6.869871\n0.016807 0.018035 7.919832\nLi Ti Sb O\n2 2 2 1\ndirect\n0.668158 0.668159 0.000001 Li\n0.331842 0.331843 0.000001 Li\n0.500000 0.000000 0.500000 Ti\n0.000001 0.500000 0.500000 Ti\n0.859920 0.859921 0.000002 Sb\n0.140080 0.140081 0.000000 Sb\n0.500000 0.500001 0.000001 O\n",
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"formula_full": "Li2 Ti2 Sb2 O1",
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"formula_anonymous": "AB2C2D2",
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{
"id": "jvasp-107636",
"created_at": "2022-09-04T14:36:55.312514Z",
"updated_at": "2022-09-04T14:36:55.312531Z",
"structure_string": "Na2 Cu1 I2 Cl2\n1.0\n5.361889 0.000000 0.000000\n0.000000 5.361889 0.000000\n-0.000000 0.000000 6.501115\nNa Cu I Cl\n2 1 2 2\ndirect\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 -0.000000 I\n0.500000 0.000000 -0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.500000 0.500000 0.500000 Cl\n",
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"formula_full": "Na2 Cu1 I2 Cl2",
"formula_reduced": "Na2Cu(ICl)2",
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"spacegroup": 123
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{
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"created_at": "2022-09-04T14:38:27.159638Z",
"updated_at": "2022-09-04T14:38:27.159665Z",
"structure_string": "Zn2 Cr4 Se4 S4\n1.0\n6.309722 -0.000000 3.642919\n2.103241 5.948862 3.642919\n-0.000000 -0.000000 7.285839\nZn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.638033 0.120656 0.120656 Cr\n0.120656 0.638033 0.120656 Cr\n0.120656 0.120656 0.638034 Cr\n0.120656 0.120656 0.120656 Cr\n0.905763 0.364745 0.364746 Se\n0.364745 0.905762 0.364746 Se\n0.364745 0.364745 0.905763 Se\n0.364745 0.364745 0.364746 Se\n0.343405 0.885531 0.885532 S\n0.885531 0.343405 0.885532 S\n0.885531 0.885531 0.343405 S\n0.885531 0.885531 0.885532 S\n",
"nsites": 14,
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{
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"created_at": "2022-09-04T14:38:06.586897Z",
"updated_at": "2022-09-04T14:38:06.586908Z",
"structure_string": "Zn4 C8 S8 N8\n1.0\n7.044362 -0.008263 2.511121\n-0.314024 7.647360 2.062238\n0.041248 -0.046211 10.312923\nZn C S N\n4 8 8 8\ndirect\n0.685643 0.396062 0.833457 Zn\n0.781562 0.065379 0.318900 Zn\n0.218439 0.934621 0.681100 Zn\n0.314358 0.603938 0.166543 Zn\n0.563257 0.103484 0.115296 C\n0.869095 0.703887 0.887827 C\n0.010878 0.255803 0.607917 C\n0.606261 0.424654 0.305882 C\n0.130906 0.296113 0.112173 C\n0.989123 0.744198 0.392082 C\n0.436744 0.896516 0.884704 C\n0.393740 0.575347 0.694117 C\n0.176701 0.168370 0.497092 S\n0.273954 0.680221 0.594018 S\n0.476339 0.039462 0.730994 S\n0.956849 0.882268 0.899158 S\n0.823300 0.831630 0.502908 S\n0.043151 0.117733 0.100842 S\n0.726047 0.319780 0.405981 S\n0.523661 0.960538 0.269006 S\n0.590748 0.203628 0.004272 N\n0.889484 0.318515 0.685408 N\n0.481519 0.496013 0.762870 N\n0.518482 0.503987 0.237129 N\n0.198489 0.423841 0.116907 N\n0.409253 0.796372 0.995727 N\n0.110517 0.681486 0.314591 N\n0.801512 0.576159 0.883093 N\n",
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],
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"formula_full": "Zn4 C8 S8 N8",
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{
"id": "jvasp-111775",
"created_at": "2022-09-04T14:38:53.977574Z",
"updated_at": "2022-09-04T14:38:53.977605Z",
"structure_string": "Ta8 Ti8 Co8 C4\n1.0\n7.032884 -0.007983 -4.029031\n-2.366255 6.622867 -4.029031\n0.005632 0.007983 8.105216\nTa Ti Co C\n8 8 8 4\ndirect\n0.309385 0.309385 0.000000 Ta\n0.690616 0.690616 0.000001 Ta\n0.559990 0.059991 0.119980 Ta\n0.940009 0.440010 0.880021 Ta\n0.940009 0.059991 0.500000 Ta\n0.559990 0.440010 0.500000 Ta\n0.936104 0.436104 0.500000 Ta\n0.563896 0.063896 0.500000 Ta\n0.684760 0.315240 0.000000 Ti\n0.315240 0.684761 0.000001 Ti\n0.684760 0.684761 0.369521 Ti\n0.315240 0.315240 0.630480 Ti\n0.624502 0.877568 0.746935 Ti\n0.130633 0.877568 0.253066 Ti\n0.122433 0.375498 0.253066 Ti\n0.122433 0.869367 0.746935 Ti\n0.914125 0.749290 0.835165 Co\n0.921039 0.085875 0.835164 Co\n0.250710 0.085875 0.164836 Co\n0.914124 0.078961 0.164836 Co\n0.333601 0.002830 0.669227 Co\n0.335626 0.666399 0.669228 Co\n0.997170 0.666399 0.330773 Co\n0.333602 0.664374 0.330773 Co\n0.128366 0.376796 0.751569 C\n0.623204 0.871635 0.248432 C\n0.625227 0.376797 0.248432 C\n0.623204 0.374773 0.751569 C\n",
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{
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"created_at": "2022-09-04T14:37:03.252319Z",
"updated_at": "2022-09-04T14:37:03.252346Z",
"structure_string": "Dy2 Fe2 Si2 C1\n1.0\n3.681250 0.000000 1.352328\n1.490231 5.194727 1.629991\n0.011509 -0.012779 5.655304\nDy Fe Si C\n2 2 2 1\ndirect\n0.059410 0.674702 0.206478 Dy\n0.940590 0.325298 0.793521 Dy\n0.299512 0.806230 0.594746 Fe\n0.700487 0.193770 0.405254 Fe\n0.662963 0.890890 0.783183 Si\n0.337036 0.109111 0.216816 Si\n0.500000 0.500000 0.500000 C\n",
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"formula_full": "Dy2 Fe2 Si2 C1",
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{
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"created_at": "2022-09-04T14:37:02.534880Z",
"updated_at": "2022-09-04T14:37:02.534911Z",
"structure_string": "Ba4 Mn4 Bi4 O2\n1.0\n2.410161 -4.174522 0.000000\n2.410161 4.174522 -0.000000\n-0.000000 0.000000 20.151322\nBa Mn Bi O\n4 4 4 2\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.848644 Mn\n0.333333 0.666667 0.151356 Mn\n0.666667 0.333333 0.651356 Mn\n0.333333 0.666667 0.348644 Mn\n0.666667 0.333333 0.113102 Bi\n0.666667 0.333333 0.386898 Bi\n0.333333 0.666667 0.613102 Bi\n0.333333 0.666667 0.886898 Bi\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n",
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"structure_string": "La2 Cu1 N2 F2\n1.0\n3.854941 -0.006910 -5.937360\n-0.343894 3.839578 -5.937360\n0.006330 0.006910 7.079037\nLa Cu N F\n2 1 2 2\ndirect\n0.376367 0.376367 0.000000 La\n0.623634 0.623634 0.000001 La\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 0.500000 N\n0.000001 0.500000 0.500001 N\n0.750000 0.250000 0.500000 F\n0.250001 0.750001 0.500001 F\n",
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{
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"structure_string": "Ba2 Mn2 As2 O1\n1.0\n3.965005 -0.000702 -1.249453\n2.526565 5.736355 1.098696\n0.015345 -0.066339 6.964860\nBa Mn As O\n2 2 2 1\ndirect\n0.757694 0.191684 0.707074 Ba\n0.242310 0.808318 0.292927 Ba\n0.616613 0.691159 0.924355 Mn\n0.383390 0.308843 0.075646 Mn\n0.951554 0.361030 0.264141 As\n0.048449 0.638972 0.735861 As\n0.500001 -0.000000 -0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:36:49.575418Z",
"structure_string": "Cu1 Pb2 O2 F2\n1.0\n3.867210 -0.016500 -6.734563\n-0.289337 3.856406 -6.734563\n0.015374 0.016500 7.765913\nCu Pb O F\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.334172 0.334173 0.000000 Pb\n0.665827 0.665828 0.000001 Pb\n0.749999 0.250000 0.500000 O\n0.249999 0.750001 0.500000 O\n0.499999 -0.000000 0.500000 F\n-0.000001 0.500000 0.500000 F\n",
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]
}