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{
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{
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"structure_string": "Li4 Cu2 P2 O8\n1.0\n0.000000 6.145967 -0.036813\n4.943726 0.000000 0.000000\n0.000000 -0.247421 -5.407293\nLi Cu P O\n4 2 2 8\ndirect\n0.003819 0.993617 0.834288 Li\n0.250498 0.494355 0.654217 Li\n0.749502 0.994356 0.345782 Li\n0.996182 0.493616 0.165711 Li\n0.494513 0.516526 0.125949 Cu\n0.505487 0.016526 -0.125949 Cu\n0.238362 0.989614 0.340256 P\n0.761639 0.489614 0.659743 P\n0.036218 0.095294 0.187491 O\n0.232726 0.094450 0.610360 O\n0.241233 0.674704 0.333718 O\n0.453342 0.095407 0.227475 O\n0.546658 0.595407 0.772524 O\n0.758768 0.174704 0.666281 O\n0.767274 0.594450 0.389639 O\n0.963782 0.595294 0.812508 O\n",
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{
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"updated_at": "2022-09-04T14:36:18.246988Z",
"structure_string": "K4 Co2 H24 S4 O28\n1.0\n6.120138 -0.007297 0.000000\n-2.210542 8.661828 0.000000\n0.000000 0.000000 12.016664\nK Co H S O\n4 2 24 4 28\ndirect\n0.344087 0.136242 0.337947 K\n0.655913 0.363758 0.837947 K\n0.655913 0.863758 0.662053 K\n0.344088 0.636242 0.162053 K\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.676679 0.280279 0.585495 H\n0.676679 0.780279 0.914504 H\n0.323322 0.719721 0.414505 H\n0.091005 0.256362 0.122717 H\n0.908995 0.243637 0.622717 H\n0.908996 0.743637 0.877283 H\n0.091005 0.756363 0.377283 H\n0.927407 0.727252 0.101200 H\n0.072594 0.772748 0.601200 H\n0.072594 0.272748 0.898799 H\n-0.000518 0.643561 0.694269 H\n0.000519 0.856439 0.194269 H\n0.323322 0.219721 0.085495 H\n-0.000519 0.143561 0.805731 H\n0.000519 0.356439 0.305731 H\n0.340599 0.896472 0.942132 H\n0.659402 0.603528 0.442132 H\n0.659401 0.103528 0.057868 H\n0.340599 0.396472 0.557868 H\n0.334153 0.028512 0.853210 H\n0.665848 0.471488 0.353211 H\n0.927407 0.227252 0.398800 H\n0.665848 0.971488 0.146789 H\n0.334153 0.528512 0.646789 H\n0.722285 0.413988 0.130358 S\n0.277716 0.086012 0.630357 S\n0.277716 0.586012 0.869642 S\n0.722285 0.913988 0.369642 S\n0.831136 0.827983 0.886055 O\n0.572185 0.410295 0.229241 O\n0.427816 0.089705 0.729241 O\n0.427816 0.589705 0.770758 O\n0.572185 0.910295 0.270759 O\n0.745228 0.560574 0.068410 O\n0.254773 0.939426 0.568410 O\n0.254772 0.439426 0.931590 O\n0.745228 0.060574 0.431590 O\n0.614244 0.282224 0.055880 O\n0.385757 0.217776 0.555880 O\n0.385757 0.717776 0.944120 O\n0.614244 0.782224 0.444120 O\n0.948790 0.397754 0.167878 O\n0.051211 0.102246 0.667877 O\n0.051211 0.602246 0.832122 O\n0.948790 0.897754 0.332122 O\n0.168864 0.172017 0.113945 O\n0.831136 0.327983 0.613945 O\n0.299525 0.496556 0.567829 O\n0.700476 0.003444 0.067829 O\n0.700476 0.503444 0.432171 O\n0.299525 0.996556 0.932171 O\n0.039418 0.326751 0.381534 O\n0.960582 0.173249 0.881534 O\n0.960582 0.673249 0.618466 O\n0.168865 0.672017 0.386055 O\n0.039418 0.826751 0.118466 O\n",
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{
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"structure_string": "Li4 Ni6 Sn2 O16\n1.0\n5.810193 0.042623 -0.011131\n-0.044806 5.952090 0.210269\n0.015788 -0.004513 8.315877\nLi Ni Sn O\n4 6 2 16\ndirect\n0.000026 0.238422 0.119194 Li\n0.500020 0.738425 0.619192 Li\n-0.000020 0.761577 0.880808 Li\n0.499973 0.261576 0.380807 Li\n0.250000 0.750000 0.250002 Ni\n-0.000003 0.499999 0.500000 Ni\n0.749997 0.250000 0.750001 Ni\n0.750000 0.749999 0.250001 Ni\n0.500002 0.000002 -0.000000 Ni\n0.250001 0.250002 0.750001 Ni\n-0.000000 -0.000005 0.500001 Sn\n0.500000 0.500002 -0.000001 Sn\n0.000015 0.966410 0.251791 O\n0.731339 0.764906 0.016730 O\n0.231334 0.264902 0.516731 O\n0.499985 0.533591 0.248209 O\n-0.000012 0.033592 0.748211 O\n0.500010 0.466408 0.751790 O\n0.268666 0.235097 0.983270 O\n0.500073 0.029455 0.764758 O\n0.731347 0.235202 0.983304 O\n0.231343 0.735199 0.483306 O\n0.499937 0.970551 0.235243 O\n-0.000076 0.470545 0.735245 O\n0.768650 0.264795 0.516697 O\n0.000064 0.529451 0.264756 O\n0.768660 0.735094 0.483269 O\n0.268658 0.764805 0.016693 O\n",
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"structure_string": "Na8 H8 N8 O16\n1.0\n6.361084 -0.000073 -0.000157\n-0.000112 9.688129 -0.000165\n-0.000168 -0.000114 6.667072\nNa H N O\n8 8 8 16\ndirect\n0.000000 0.500000 0.500001 Na\n0.000001 0.500000 0.000001 Na\n-0.000000 0.000000 0.500000 Na\n0.999998 0.000001 -0.000001 Na\n0.327801 0.250002 0.500004 Na\n0.672201 0.750001 0.999996 Na\n0.672198 0.749998 0.499996 Na\n0.327798 0.250001 0.000004 Na\n0.820338 0.277396 0.106784 H\n0.179668 0.722613 0.606786 H\n0.820332 0.222608 0.893212 H\n0.179661 0.777392 0.393217 H\n0.179669 0.777395 0.106789 H\n0.820331 0.277388 0.393211 H\n0.820338 0.222609 0.606780 H\n0.179659 0.722607 0.893217 H\n0.612511 0.025568 0.249991 N\n0.612510 0.474436 0.749991 N\n0.387489 0.525566 0.250010 N\n0.387487 0.974434 0.750007 N\n0.425331 0.526128 0.750005 N\n0.574665 0.473872 0.249996 N\n0.425335 0.973871 0.250005 N\n0.574667 0.026129 0.749994 N\n0.078542 0.749999 -0.000001 O\n0.921456 0.250001 0.500000 O\n0.764014 0.571176 0.749989 O\n0.235986 0.428825 0.250012 O\n0.764013 0.928828 0.249989 O\n0.235985 0.071173 0.750009 O\n0.391994 0.661308 0.750013 O\n0.608006 0.338693 0.249987 O\n0.391989 0.838692 0.250013 O\n0.608009 0.161309 0.749986 O\n0.262169 0.441346 0.750010 O\n0.737831 0.558655 0.249991 O\n0.262172 0.058651 0.250009 O\n0.737827 0.941349 0.749990 O\n0.078542 0.749998 0.500004 O\n0.921457 0.250003 0.999997 O\n",
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{
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"created_at": "2022-09-04T14:38:10.779988Z",
"updated_at": "2022-09-04T14:38:10.780009Z",
"structure_string": "K2 Li8 Cr2 O10\n1.0\n5.544533 -0.010260 0.007481\n-2.755481 5.067325 -0.032409\n-1.185305 -0.900496 8.055575\nK Li Cr O\n2 8 2 10\ndirect\n0.396522 0.251118 0.590719 K\n0.603476 0.748880 0.409281 K\n0.439006 0.640276 0.914509 Li\n0.330371 -0.000378 0.874628 Li\n0.899540 0.614496 0.914628 Li\n0.115637 0.669644 0.623611 Li\n0.884361 0.330354 0.376389 Li\n0.100458 0.385502 0.085372 Li\n0.669627 0.000377 0.125372 Li\n0.560993 0.359722 0.085491 Li\n0.136159 0.909523 0.220976 Cr\n0.863840 0.090475 0.779024 Cr\n0.224441 0.267050 0.913507 O\n0.748870 0.232433 0.940666 O\n0.487708 0.833939 0.726355 O\n0.942342 0.824851 0.729939 O\n0.911056 0.275297 0.617418 O\n0.088943 0.724702 0.382582 O\n0.057656 0.175147 0.270061 O\n0.512290 0.166059 0.273646 O\n0.251128 0.767565 0.059334 O\n0.775557 0.732948 0.086493 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-K-Li-O",
"density": 2.9221538220099808,
"density_atomic": 0.09734401886525182,
"volume": 226.00258604951821,
"volume_molar": 6.1864517514282324,
"formula_full": "K2 Li8 Cr2 O10",
"formula_reduced": "KLi4CrO5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 1.866030263636364,
"spacegroup": 2
},
{
"id": "jvasp-112757",
"created_at": "2022-09-04T14:38:42.928035Z",
"updated_at": "2022-09-04T14:38:42.928054Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.557074 0.028438 0.052816\n-0.053695 8.902489 -0.065025\n-0.040240 0.033710 4.557083\nMn O F\n6 8 4\ndirect\n-0.000005 0.650185 -0.000005 Mn\n0.499997 0.148289 0.499996 Mn\n0.499997 0.514853 0.499998 Mn\n0.000000 0.329897 -0.000001 Mn\n0.500009 0.836660 0.500011 Mn\n0.000004 0.019814 0.000004 Mn\n0.196029 0.495410 0.803955 O\n0.199872 0.168463 0.800104 O\n0.695874 0.669199 0.695891 O\n0.695888 0.999823 0.695908 O\n0.304129 -0.000159 0.304111 O\n0.803969 0.495408 0.196046 O\n0.800123 0.168462 0.199890 O\n0.304116 0.669215 0.304101 O\n0.684970 0.329192 0.684994 F\n0.814741 0.838041 0.185294 F\n0.315019 0.329210 0.314996 F\n0.185270 0.838042 0.814719 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.791926594328958,
"density_atomic": 0.09734280128015456,
"volume": 184.9135196776969,
"volume_molar": 6.186529132922892,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.676865143237548,
"spacegroup": 113
}
]
}