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{
"id": "jvasp-22568",
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"updated_at": "2022-09-04T14:36:56.778843Z",
"structure_string": "K1 I1 O3\n1.0\n4.442577 0.024576 0.085691\n0.084498 4.441841 0.085691\n0.024940 0.024606 4.443302\nK I O\n1 1 3\ndirect\n0.008854 0.008854 0.008854 K\n0.507908 0.507909 0.507907 I\n0.546674 0.546674 0.094790 O\n0.094797 0.546669 0.546673 O\n0.546669 0.094798 0.546673 O\n",
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{
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"structure_string": "Na1 Al1 Se2\n1.0\n1.887633 1.089825 6.898912\n-1.887633 1.089825 6.898912\n0.000000 -2.179651 6.898912\nNa Al Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500001 0.500001 0.499998 Al\n0.764601 0.764601 0.764598 Se\n0.235400 0.235400 0.235399 Se\n",
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{
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"structure_string": "Dy1 Mg3\n1.0\n4.457706 -0.000000 2.573658\n1.485902 4.202765 2.573658\n-0.000000 -0.000000 5.147315\nDy Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750001 0.749999 0.750001 Mg\n0.500000 0.499999 0.500001 Mg\n0.250000 0.250000 0.250000 Mg\n",
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{
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"created_at": "2022-09-04T14:38:40.940874Z",
"updated_at": "2022-09-04T14:38:40.940908Z",
"structure_string": "Rb1 H1 Pd1\n1.0\n3.419811 0.000000 0.000000\n0.000000 3.419811 0.000000\n-0.000000 0.000000 6.756381\nRb H Pd\n1 1 1\ndirect\n0.000000 0.000000 0.658999 Rb\n0.000000 0.000000 0.014551 H\n0.000000 0.000000 0.250818 Pd\n",
"nsites": 3,
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"volume": 79.01660059064314,
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"spacegroup": 99
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{
"id": "jvasp-29756",
"created_at": "2022-09-04T14:37:14.795504Z",
"updated_at": "2022-09-04T14:37:14.795528Z",
"structure_string": "Ga4 Fe4 S10\n1.0\n3.603000 -0.000040 0.000080\n-1.801528 3.120256 -0.000090\n0.000398 -0.000449 29.988062\nGa Fe S\n4 4 10\ndirect\n0.333291 0.666719 0.911821 Ga\n0.666671 0.333376 0.088179 Ga\n0.666651 0.333396 0.411820 Ga\n0.333401 0.666526 0.588180 Ga\n0.000029 -0.000070 0.704448 Fe\n0.000006 0.000042 0.204446 Fe\n-0.000039 -0.000041 0.795554 Fe\n-0.000014 0.000053 0.295552 Fe\n0.333331 0.666738 0.447387 S\n0.666680 0.333370 0.162974 S\n0.333365 0.666693 0.052612 S\n0.666723 0.333199 0.552613 S\n0.666653 0.333394 0.337025 S\n0.333369 0.666582 0.662974 S\n0.666609 0.333394 0.947388 S\n0.333287 0.666644 0.837026 S\n0.333332 0.666710 0.249999 S\n0.666660 0.333283 0.750001 S\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Fe-Ga-S",
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"formula_full": "Ga4 Fe4 S10",
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{
"id": "jvasp-121052",
"created_at": "2022-09-04T14:38:53.797781Z",
"updated_at": "2022-09-04T14:38:53.797813Z",
"structure_string": "Ga1 P1 S1\n1.0\n2.520932 0.000000 -0.000000\n0.000000 2.520932 0.000000\n-0.000000 0.000000 8.558402\nGa P S\n1 1 1\ndirect\n0.000000 -0.000000 0.008496 Ga\n0.000000 -0.000000 0.311977 P\n0.000000 -0.000000 0.691992 S\n",
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"elements": [
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"volume": 54.38948470537994,
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"formula_full": "Ga1 P1 S1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-108859",
"created_at": "2022-09-04T14:37:57.059077Z",
"updated_at": "2022-09-04T14:37:57.059097Z",
"structure_string": "Na2 Li1 Bi1 I6\n1.0\n7.275377 -0.000000 4.200441\n2.425126 6.859291 4.200441\n-0.000000 -0.000000 8.400882\nNa Li Bi I\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.743221 0.256780 0.256779 I\n0.256780 0.256780 0.743220 I\n0.256780 0.743220 0.743220 I\n0.256780 0.743220 0.256779 I\n0.743221 0.256780 0.743220 I\n0.743221 0.743220 0.256779 I\n",
"nsites": 10,
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"elements": [
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"I"
],
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"density": 4.0532578931938,
"density_atomic": 0.023852855914098872,
"volume": 419.2370102772151,
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"formula_full": "Na2 Li1 Bi1 I6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-18083",
"created_at": "2022-09-04T14:38:09.216331Z",
"updated_at": "2022-09-04T14:38:09.216354Z",
"structure_string": "Ce2 Mg4\n1.0\n5.217701 0.000000 3.012441\n1.739234 4.919296 3.012441\n0.000000 0.000000 6.024882\nCe Mg\n2 4\ndirect\n0.125000 0.125000 0.125000 Ce\n0.874999 0.875001 0.874999 Ce\n0.500000 0.000000 0.500000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.499999 0.500000 0.500000 Mg\n0.499999 0.500000 -0.000000 Mg\n",
"nsites": 6,
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],
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"density": 4.053032994902065,
"density_atomic": 0.038799002588927003,
"volume": 154.6431505873907,
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"formula_full": "Ce2 Mg4",
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"formula_anonymous": "AB2",
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"spacegroup": 227
},
{
"id": "jvasp-100668",
"created_at": "2022-09-04T14:36:41.280198Z",
"updated_at": "2022-09-04T14:36:41.280220Z",
"structure_string": "K1 Fe1 N1\n1.0\n2.969691 -0.000691 -0.818579\n-1.597388 2.633911 -0.001367\n-0.020993 -0.011295 5.715174\nK Fe N\n1 1 1\ndirect\n0.721173 0.691282 0.912456 K\n0.733460 0.197116 0.430576 Fe\n0.116365 0.888598 0.504964 N\n",
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"density_atomic": 0.06720860093577108,
"volume": 44.6371440296309,
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"formula_full": "K1 Fe1 N1",
"formula_reduced": "KFeN",
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},
{
"id": "jvasp-94887",
"created_at": "2022-09-04T14:36:02.530842Z",
"updated_at": "2022-09-04T14:36:02.530868Z",
"structure_string": "La1 Cl3 O3\n1.0\n-0.000000 0.000000 -5.230451\n-2.575152 -4.460294 -0.000000\n-2.575152 4.460294 0.000000\nLa Cl O\n1 3 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.338013 0.338013 Cl\n0.500000 0.000000 0.661986 Cl\n0.500000 0.661986 0.000000 Cl\n0.000000 0.503810 0.999999 O\n0.000000 0.496190 0.496190 O\n-0.000000 0.999999 0.503810 O\n",
"nsites": 7,
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"elements": [
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"volume": 120.15324056701975,
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"formula_full": "La1 Cl3 O3",
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{
"id": "jvasp-33801",
"created_at": "2022-09-04T14:38:08.160555Z",
"updated_at": "2022-09-04T14:38:08.160592Z",
"structure_string": "Sb2 H8 Pt1 O4 F12\n1.0\n4.971778 0.039307 -0.045413\n1.945748 7.615610 -0.041977\n0.925294 2.885888 7.991504\nSb H Pt O F\n2 8 1 4 12\ndirect\n0.352313 0.334544 0.337612 Sb\n0.647687 0.665457 0.662387 Sb\n0.746951 0.750841 0.007058 H\n0.837577 0.709969 0.192560 H\n0.239640 0.860968 0.295940 H\n0.947840 0.009588 0.299601 H\n0.052162 0.990412 0.700399 H\n0.760359 0.139034 0.704059 H\n0.162424 0.290032 0.807440 H\n0.253050 0.249159 0.992941 H\n0.000002 0.000000 0.000001 Pt\n0.242186 0.187769 0.909957 O\n0.888323 0.022346 0.770543 O\n0.757814 0.812232 0.090043 O\n0.111677 0.977654 0.229456 O\n0.368879 0.534096 0.768101 F\n0.218941 0.375850 0.119798 F\n0.631124 0.465906 0.231898 F\n0.596959 0.103863 0.329188 F\n0.104377 0.569117 0.334492 F\n0.518906 0.707907 0.443773 F\n0.069793 0.203813 0.440699 F\n0.930205 0.796186 0.559302 F\n0.481096 0.292093 0.556228 F\n0.895623 0.430885 0.665507 F\n0.403044 0.896136 0.670812 F\n0.781059 0.624151 0.880201 F\n",
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{
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"created_at": "2022-09-04T14:38:10.475686Z",
"updated_at": "2022-09-04T14:38:10.475733Z",
"structure_string": "Ba2 Co1 B6 O12\n1.0\n6.876768 -0.073261 -0.052022\n3.261777 6.056063 -0.049024\n3.261771 1.922193 5.743371\nBa Co B O\n2 1 6 12\ndirect\n0.788024 0.788071 0.788092 Ba\n0.211977 0.211928 0.211909 Ba\n0.000000 0.000000 0.000000 Co\n0.241850 0.635548 0.354749 B\n0.758150 0.364451 0.645252 B\n0.645370 0.758029 0.364450 B\n0.354631 0.241970 0.635551 B\n0.364547 0.645283 0.758060 B\n0.635454 0.354716 0.241941 B\n0.572278 0.195263 0.462864 O\n0.082331 0.842032 0.315088 O\n0.315000 0.082459 0.842039 O\n0.158052 0.684938 0.917574 O\n0.537221 0.427615 0.804720 O\n0.917669 0.157967 0.684913 O\n0.685001 0.917540 0.157962 O\n0.804812 0.537074 0.427558 O\n0.841949 0.315061 0.082427 O\n0.195189 0.462924 0.572443 O\n0.462780 0.572384 0.195281 O\n0.427723 0.804736 0.537137 O\n",
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}