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{
"id": "jvasp-27011",
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{
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{
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"structure_string": "Sr4 Mn2 Cl2 O6\n1.0\n3.896024 0.000318 0.000000\n-0.000306 3.896024 -0.000002\n-0.000007 0.000001 14.507037\nSr Mn Cl O\n4 2 2 6\ndirect\n0.250000 0.250000 0.094243 Sr\n0.749998 0.749999 0.905757 Sr\n0.250000 0.250000 0.344117 Sr\n0.749997 0.749999 0.655884 Sr\n0.749999 0.750000 0.210432 Mn\n0.249999 0.249999 0.789566 Mn\n0.749998 0.750000 0.426064 Cl\n0.249998 0.249999 0.573936 Cl\n0.749999 0.250000 0.229842 O\n0.249999 0.750000 0.229842 O\n0.249998 0.749999 0.770159 O\n0.749998 0.250000 0.770158 O\n0.749998 0.750000 0.075355 O\n0.249999 0.249999 0.924647 O\n",
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{
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"created_at": "2022-09-04T14:38:42.038358Z",
"updated_at": "2022-09-04T14:38:42.038390Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n5.587465 -0.014350 -0.122896\n-2.644811 4.979968 0.049184\n-0.088294 -0.024242 5.173237\nLi V O F\n4 2 2 6\ndirect\n0.349498 0.979527 0.761447 Li\n0.055916 0.664488 0.285550 Li\n0.940616 0.333609 0.741507 Li\n0.649953 0.064653 0.233940 Li\n0.613004 0.612603 0.744728 V\n0.349016 0.351039 0.252567 V\n0.297794 0.479602 0.928533 O\n0.534713 0.298028 0.547554 O\n0.721240 -0.007771 0.889506 F\n0.998771 0.271475 0.390632 F\n0.477748 0.732467 0.418281 F\n0.738093 0.480569 0.071534 F\n0.005175 0.750276 0.619737 F\n0.268473 0.989440 0.114478 F\n",
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{
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"structure_string": "K4 Li8 Fe4 O12\n1.0\n6.057556 -0.000000 0.000000\n0.000000 6.527285 0.000000\n-0.000000 -0.000000 8.656725\nK Li Fe O\n4 8 4 12\ndirect\n0.750000 0.177363 0.500016 K\n0.250000 0.322637 0.000015 K\n0.750000 0.677362 -0.000015 K\n0.250000 0.822637 0.499985 K\n0.500050 0.000053 0.771878 Li\n0.999950 0.000053 0.771878 Li\n0.499950 0.499947 0.271878 Li\n0.000050 0.499947 0.271878 Li\n0.500050 0.500052 0.728123 Li\n0.999950 0.500052 0.728123 Li\n0.000050 0.999947 0.228122 Li\n0.499950 0.999947 0.228122 Li\n0.250000 0.813369 0.999987 Fe\n0.750000 0.686630 0.499987 Fe\n0.250000 0.313369 0.500014 Fe\n0.750000 0.186630 0.000013 Fe\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 -0.000000 O\n0.250000 0.158975 0.319780 O\n0.250000 0.158845 0.680175 O\n0.750000 0.341155 0.180175 O\n0.750000 0.341024 0.819780 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.250000 0.658975 0.180220 O\n0.250000 0.658844 0.819826 O\n0.750000 0.841155 0.319826 O\n0.750000 0.841024 0.680220 O\n",
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{
"id": "jvasp-46771",
"created_at": "2022-09-04T14:38:02.460946Z",
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"structure_string": "Li4 Mn8 O4 F12\n1.0\n5.176028 0.000000 0.000000\n-0.000000 6.285551 0.000000\n0.000000 0.000000 10.598281\nLi Mn O F\n4 8 4 12\ndirect\n0.520511 0.750000 0.089317 Li\n0.020511 0.250000 0.410683 Li\n0.979489 0.750000 0.589317 Li\n0.479489 0.250000 0.910683 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.507735 0.250000 0.239091 Mn\n0.007735 0.750000 0.260909 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.992266 0.250000 0.739091 Mn\n0.492265 0.750000 0.760909 Mn\n0.837362 0.250000 0.915743 O\n0.337362 0.750000 0.584256 O\n0.662639 0.250000 0.415743 O\n0.162639 0.750000 0.084257 O\n0.294806 0.250000 0.069888 F\n0.711481 0.523455 0.168243 F\n0.711481 0.976544 0.168243 F\n0.211481 0.023455 0.331757 F\n0.211481 0.476544 0.331757 F\n0.794806 0.750000 0.430112 F\n0.205194 0.250000 0.569888 F\n0.788520 0.976544 0.668243 F\n0.788520 0.523455 0.668243 F\n0.288519 0.476544 0.831757 F\n0.288519 0.023455 0.831757 F\n0.705194 0.750000 0.930112 F\n",
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{
"id": "jvasp-46901",
"created_at": "2022-09-04T14:38:00.619434Z",
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"structure_string": "Li4 V2 O2 F6\n1.0\n4.816369 2.885201 -0.036934\n-4.816369 2.885201 0.036934\n-0.092551 0.000000 5.166363\nLi V O F\n4 2 2 6\ndirect\n0.343172 0.956781 0.759084 Li\n0.061048 0.656740 0.274920 Li\n0.956781 0.343172 0.740915 Li\n0.656740 0.061048 0.225080 Li\n0.612688 0.612688 0.750000 V\n0.350763 0.350763 0.250000 V\n0.295598 0.508592 0.939032 O\n0.508592 0.295598 0.560967 O\n0.735740 0.999165 0.885932 F\n0.994321 0.271415 0.388468 F\n0.479758 0.734218 0.423281 F\n0.734218 0.479758 0.076719 F\n0.999165 0.735740 0.614067 F\n0.271415 0.994321 0.111532 F\n",
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{
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"created_at": "2022-09-04T14:37:59.036117Z",
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"structure_string": "Ti12 Al8 Ni4 C4\n1.0\n7.025765 0.000000 4.056328\n2.341922 6.623955 4.056328\n0.000000 0.000000 8.112655\nTi Al Ni C\n12 8 4 4\ndirect\n0.937216 0.937218 0.312783 Ti\n0.062782 0.687218 0.687217 Ti\n0.312782 0.937218 0.937217 Ti\n0.687217 0.062783 0.687217 Ti\n0.687216 0.687218 0.062783 Ti\n0.062783 0.062783 0.687217 Ti\n0.062782 0.687218 0.062783 Ti\n0.312782 0.937218 0.312783 Ti\n0.937216 0.312783 0.937217 Ti\n0.937216 0.312783 0.312783 Ti\n0.312782 0.312783 0.937217 Ti\n0.687217 0.062783 0.062783 Ti\n0.708125 0.708127 0.708126 Al\n0.291873 0.291874 0.291874 Al\n0.708125 0.708127 0.375621 Al\n0.708125 0.375621 0.708126 Al\n0.375620 0.708127 0.708126 Al\n0.291873 0.624380 0.291874 Al\n0.624379 0.291874 0.291874 Al\n0.291873 0.291874 0.624379 Al\n-0.000000 0.500000 0.500000 Ni\n0.499999 0.500000 0.000000 Ni\n0.499999 0.500000 0.500000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 C\n0.000000 0.000000 0.000000 C\n-0.000000 -0.000000 0.500000 C\n-0.000000 0.500000 0.000000 C\n",
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"structure_string": "Li4 Mn2 O2 F6\n1.0\n-3.769519 4.221466 0.156608\n3.769519 0.156608 4.221466\n3.884179 4.334590 0.043484\nLi Mn O F\n4 2 2 6\ndirect\n0.481766 0.991767 0.496879 Li\n0.483839 0.493778 0.522385 Li\n0.897239 0.749774 0.852989 Li\n0.011354 0.521356 0.496879 Li\n0.514661 0.980935 0.004407 Mn\n0.044067 0.273985 0.181949 Mn\n0.714469 0.958397 0.236159 O\n0.305445 0.549372 0.236159 O\n0.791354 0.031226 0.677420 F\n0.813005 0.460839 0.226156 F\n0.712231 0.442363 0.762487 F\n0.295149 0.025282 0.762487 F\n0.210664 0.999626 0.289712 F\n0.224762 0.521303 0.753936 F\n",
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{
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"structure_string": "Li8 V4 O4 F12\n1.0\n0.000000 4.918869 -0.000302\n11.423305 0.000000 0.000000\n0.000000 -0.000344 -5.033124\nLi V O F\n8 4 4 12\ndirect\n0.000000 0.789216 0.000000 Li\n0.000000 0.654014 0.500000 Li\n0.000000 0.362916 0.000000 Li\n0.000000 0.222733 0.500000 Li\n0.500001 0.722726 0.499999 Li\n0.500000 0.289215 -0.000000 Li\n0.500001 0.154019 0.499999 Li\n0.500000 0.862910 -0.000000 Li\n0.000000 0.931518 0.500000 V\n0.000000 0.052971 0.000000 V\n0.500001 0.431521 0.499999 V\n0.500000 0.552973 -0.000000 V\n0.792281 0.938381 0.177817 O\n0.707724 0.438382 0.177812 O\n0.292277 0.438382 0.822187 O\n0.207720 0.938381 0.822182 O\n0.231549 0.062531 0.334697 F\n0.224852 0.803849 0.326358 F\n0.219694 0.188555 0.818262 F\n0.280307 0.688552 0.818263 F\n0.275153 0.303850 0.326353 F\n0.268450 0.562529 0.334701 F\n0.731551 0.562529 0.665297 F\n0.719694 0.688552 0.181736 F\n0.724848 0.303850 0.673646 F\n0.775149 0.803849 0.673641 F\n0.780307 0.188555 0.181737 F\n0.768452 0.062531 0.665302 F\n",
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{
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"created_at": "2022-09-04T14:38:01.807857Z",
"updated_at": "2022-09-04T14:38:01.807871Z",
"structure_string": "Li4 V2 O6 F2\n1.0\n5.010989 -0.026979 -0.009070\n-1.937450 4.788662 -0.049315\n-0.139462 -0.226766 5.710526\nLi V O F\n4 2 6 2\ndirect\n0.821223 0.474227 0.874602 Li\n0.763154 0.488040 0.377157 Li\n0.276981 0.526532 0.600047 Li\n0.233919 0.010761 0.376736 Li\n0.696460 0.925958 0.134819 V\n0.271384 0.071410 0.871935 V\n0.967405 0.783566 0.111770 O\n0.517805 0.220123 0.119133 O\n0.471364 0.254310 0.649855 O\n0.507846 0.754946 0.357600 O\n0.465658 0.783227 0.890147 O\n0.018742 0.217950 0.891826 O\n0.978230 0.240196 0.364760 F\n0.025108 0.744107 0.632840 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.203351378723305,
"density_atomic": 0.10244054367539643,
"volume": 136.66463977740912,
"volume_molar": 5.87866926895895,
"formula_full": "Li4 V2 O6 F2",
"formula_reduced": "Li2VO3F",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.7174278546428574,
"spacegroup": 1
}
]
}