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{
"id": "jvasp-102099",
"created_at": "2022-09-04T14:36:42.978413Z",
"updated_at": "2022-09-04T14:36:42.978448Z",
"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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{
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"structure_string": "Na2 Ag2 C4 N4\n1.0\n3.598616 0.000000 0.000000\n-1.799308 3.110108 0.120818\n0.000000 1.314212 18.348586\nNa Ag C N\n2 2 4 4\ndirect\n0.835849 -0.000000 0.250000 Na\n0.164151 -0.000000 0.750000 Na\n-0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.520935 0.425217 0.110818 C\n0.095717 0.574783 0.389183 C\n0.479066 0.574783 0.889183 C\n0.904283 0.425217 0.610818 C\n0.530092 0.382225 0.174481 N\n0.469908 0.617775 0.825520 N\n0.852134 0.382225 0.674481 N\n0.147867 0.617776 0.325520 N\n",
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{
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"created_at": "2022-09-04T14:36:36.513122Z",
"updated_at": "2022-09-04T14:36:36.513131Z",
"structure_string": "Rb2 Al1 Hg1 F6\n1.0\n5.374775 -0.000000 3.103127\n1.791592 5.067386 3.103127\n0.000000 0.000000 6.206256\nRb Al Hg F\n2 1 1 6\ndirect\n0.749999 0.750001 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.499999 0.500000 0.500001 Hg\n0.791116 0.208884 0.208884 F\n0.208883 0.208884 0.791117 F\n0.208883 0.791117 0.791118 F\n0.208883 0.791117 0.208884 F\n0.791116 0.208884 0.791118 F\n0.791115 0.791117 0.208885 F\n",
"nsites": 10,
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"density_atomic": 0.05915971029962467,
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"formula_full": "Rb2 Al1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-105587",
"created_at": "2022-09-04T14:36:48.861320Z",
"updated_at": "2022-09-04T14:36:48.861350Z",
"structure_string": "Li1 Ni3 O1 F5\n1.0\n4.416492 0.000002 2.565316\n-1.373024 4.621874 -2.646056\n0.002094 0.002154 5.148975\nLi Ni O F\n1 3 1 5\ndirect\n0.146978 0.430248 0.162890 Li\n0.367931 0.027182 0.329687 Ni\n0.656231 0.951126 0.623450 Ni\n0.833656 0.569698 0.878831 Ni\n0.545321 0.750376 0.258094 O\n0.061844 0.247253 0.445695 F\n0.255409 0.760636 0.929751 F\n0.760597 0.257134 0.057909 F\n0.437112 0.259062 0.753810 F\n0.934918 0.747275 0.559877 F\n",
"nsites": 10,
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{
"id": "jvasp-99678",
"created_at": "2022-09-04T14:36:43.914964Z",
"updated_at": "2022-09-04T14:36:43.914988Z",
"structure_string": "K2 Rb1 In1 Br6\n1.0\n7.126804 0.000000 4.114662\n2.375601 6.719215 4.114662\n-0.000000 0.000000 8.229325\nK Rb In Br\n2 1 1 6\ndirect\n0.749999 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.769844 0.230156 0.230155 Br\n0.230155 0.230155 0.769844 Br\n0.230155 0.769845 0.769844 Br\n0.230155 0.769845 0.230156 Br\n0.769844 0.230156 0.769844 Br\n0.769844 0.769845 0.230155 Br\n",
"nsites": 10,
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"elements": [
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{
"id": "jvasp-58177",
"created_at": "2022-09-04T14:36:44.470748Z",
"updated_at": "2022-09-04T14:36:44.470776Z",
"structure_string": "Mg4 Mn2 Ir2 O12\n1.0\n0.000000 5.044890 0.023466\n5.253766 0.000000 0.000000\n0.000000 -4.977901 -7.442321\nMg Mn Ir O\n4 2 2 12\ndirect\n0.239986 0.939254 0.251053 Mg\n0.760014 0.439254 0.248947 Mg\n0.239986 0.560747 0.751053 Mg\n0.760014 0.060747 0.748947 Mg\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.101087 0.806488 0.927706 O\n0.248431 0.322174 0.933863 O\n0.898913 0.306488 0.572293 O\n0.623028 0.069505 0.256256 O\n0.376972 0.930495 0.743744 O\n0.898913 0.193513 0.072293 O\n0.751568 0.677827 0.066136 O\n0.248431 0.177826 0.433863 O\n0.751568 0.822174 0.566136 O\n0.623028 0.430495 0.756256 O\n0.101087 0.693513 0.427706 O\n0.376972 0.569506 0.243744 O\n",
"nsites": 20,
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"density": 6.616422594112891,
"density_atomic": 0.10170737501532795,
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"formula_full": "Mg4 Mn2 Ir2 O12",
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{
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"created_at": "2022-09-04T14:36:32.170892Z",
"updated_at": "2022-09-04T14:36:32.170915Z",
"structure_string": "Mg4 Ti2 Ir2 O12\n1.0\n0.000000 5.142560 0.011432\n5.312342 0.000000 0.000000\n0.000000 -5.113236 -7.516085\nMg Ti Ir O\n4 2 2 12\ndirect\n0.247860 0.945291 0.253351 Mg\n0.752140 0.445291 0.246650 Mg\n0.247860 0.554708 0.753351 Mg\n0.752140 0.054709 0.746650 Mg\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.102656 0.812627 0.928353 O\n0.256863 0.321511 0.937153 O\n0.897344 0.312627 0.571648 O\n0.622471 0.069586 0.252337 O\n0.377529 0.930413 0.747664 O\n0.897344 0.187373 0.071648 O\n0.743137 0.678489 0.062848 O\n0.256863 0.178489 0.437152 O\n0.743137 0.821511 0.562849 O\n0.622471 0.430413 0.752337 O\n0.102657 0.687372 0.428353 O\n0.377529 0.569586 0.247664 O\n",
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{
"id": "jvasp-99190",
"created_at": "2022-09-04T14:36:32.172566Z",
"updated_at": "2022-09-04T14:36:32.172591Z",
"structure_string": "Na12 V4 S12 O4\n1.0\n5.905700 -0.000000 0.000000\n0.000000 9.640331 0.000000\n0.000000 0.000000 11.844491\nNa V S O\n12 4 12 4\ndirect\n0.249080 0.456039 0.130276 Na\n0.233980 0.750000 0.369614 Na\n0.250920 0.956039 0.630276 Na\n0.749081 0.043961 0.369723 Na\n0.266020 0.250000 0.869614 Na\n0.249080 0.043961 0.130276 Na\n0.250920 0.543961 0.630276 Na\n0.733980 0.750000 0.130386 Na\n0.749081 0.456039 0.369723 Na\n0.750920 0.956039 0.869723 Na\n0.766020 0.250000 0.630386 Na\n0.750920 0.543961 0.869723 Na\n0.655802 0.750000 0.547078 V\n0.844198 0.250000 0.047079 V\n0.344198 0.250000 0.452921 V\n0.155802 0.750000 0.952921 V\n0.749879 0.750000 0.367852 S\n0.272242 0.559167 0.873893 S\n0.272242 0.940832 0.873893 S\n0.772242 0.940832 0.626107 S\n0.727758 0.059168 0.126107 S\n0.772242 0.559167 0.626107 S\n0.750122 0.250000 0.867851 S\n0.227758 0.440832 0.373893 S\n0.250122 0.250000 0.632149 S\n0.227758 0.059168 0.373893 S\n0.249879 0.750000 0.132148 S\n0.727758 0.440832 0.126107 S\n0.870130 0.750000 0.947223 O\n0.629870 0.250000 0.447223 O\n0.370130 0.750000 0.552777 O\n0.129870 0.250000 0.052777 O\n",
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{
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"structure_string": "Ba2 Mn2 As2 O1\n1.0\n4.190207 0.001125 0.002342\n2.095251 6.046475 -0.060419\n2.089871 2.009145 6.331273\nBa Mn As O\n2 2 2 1\ndirect\n0.949312 0.808040 0.293618 Ba\n0.049986 0.194276 0.706386 Ba\n0.690626 0.696740 0.922296 Mn\n0.308671 0.305566 0.077713 Mn\n0.312628 0.641009 0.734016 As\n0.686664 0.361303 0.265994 As\n0.499646 0.001156 0.000006 O\n",
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{
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"created_at": "2022-09-04T14:36:32.374895Z",
"updated_at": "2022-09-04T14:36:32.374922Z",
"structure_string": "K2 Li1 Ti1 F6\n1.0\n4.942687 0.000000 2.853662\n1.647562 4.660010 2.853662\n-0.000000 0.000000 5.707324\nK Li Ti F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.749999 K\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Ti\n0.246023 0.246023 0.753976 F\n0.246023 0.753977 0.753976 F\n0.753977 0.753977 0.246023 F\n0.246023 0.753977 0.246023 F\n0.753977 0.246023 0.753976 F\n0.753977 0.246023 0.246023 F\n",
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{
"id": "jvasp-99724",
"created_at": "2022-09-04T14:36:32.352939Z",
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"structure_string": "Rb2 Li1 Bi1 F6\n1.0\n5.333279 0.000000 3.079171\n1.777759 5.028264 3.079171\n-0.000000 -0.000000 6.158340\nRb Li Bi F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.261227 0.261227 0.738773 F\n0.261227 0.738772 0.738773 F\n0.738773 0.738772 0.261227 F\n0.261227 0.738772 0.261227 F\n0.738773 0.261227 0.738773 F\n0.738773 0.261227 0.261227 F\n",
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{
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"created_at": "2022-09-04T14:36:42.923685Z",
"updated_at": "2022-09-04T14:36:42.923711Z",
"structure_string": "Rb2 Li1 Ce1 Cl6\n1.0\n6.420403 0.000000 3.706822\n2.140134 6.053215 3.706822\n0.000000 0.000000 7.413644\nRb Li Ce Cl\n2 1 1 6\ndirect\n0.749999 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.740208 0.259792 0.259792 Cl\n0.259791 0.259792 0.740208 Cl\n0.259791 0.740208 0.740208 Cl\n0.259791 0.740208 0.259792 Cl\n0.740208 0.259792 0.740208 Cl\n0.740208 0.740208 0.259792 Cl\n",
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]
}