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{
"id": "jvasp-52253",
"created_at": "2022-09-04T14:37:58.849168Z",
"updated_at": "2022-09-04T14:37:58.849192Z",
"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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"structure_string": "Li4 Cu2 P2 O8\n1.0\n5.015690 -0.013185 0.016777\n-0.043693 5.271990 -0.056889\n0.020551 -0.105909 6.226106\nLi Cu P O\n4 2 2 8\ndirect\n0.495412 0.160642 0.001869 Li\n-0.000179 0.327082 0.752067 Li\n0.490095 0.673107 0.745410 Li\n0.482781 0.674850 0.249150 Li\n-0.006769 0.787114 0.491051 Cu\n0.016930 0.359922 0.274084 Cu\n0.991826 0.835129 0.990030 P\n0.503441 0.172770 0.507336 P\n0.892437 0.111875 0.986446 O\n0.300734 0.823541 0.998825 O\n0.885613 0.680459 0.790202 O\n0.391187 0.312934 0.711274 O\n0.812697 0.178414 0.514113 O\n0.407125 0.890827 0.501772 O\n0.416567 0.307109 0.297535 O\n0.862694 0.704214 0.188842 O\n",
"nsites": 16,
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"volume": 164.59931964351193,
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"formula_full": "Li4 Cu2 P2 O8",
"formula_reduced": "Li2CuPO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 1
},
{
"id": "jvasp-50684",
"created_at": "2022-09-04T14:37:26.965956Z",
"updated_at": "2022-09-04T14:37:26.965974Z",
"structure_string": "Li2 Cu4 P2 O8\n1.0\n0.000000 5.183974 -0.057542\n5.321998 0.000000 0.000000\n0.000000 -5.074470 -6.221246\nLi Cu P O\n2 4 2 8\ndirect\n0.997746 0.179888 0.999290 Li\n0.997746 0.820112 0.499290 Li\n0.450469 0.839515 0.978722 Cu\n0.268933 0.267060 0.753570 Cu\n0.450468 0.160486 0.478722 Cu\n0.268933 0.732941 0.253570 Cu\n0.737245 0.665011 0.747211 P\n0.737244 0.334989 0.247211 P\n0.022339 0.818237 0.947941 O\n0.844121 0.390470 0.758062 O\n0.425222 0.677946 0.732458 O\n0.671261 0.797698 0.549518 O\n0.022339 0.181763 0.447940 O\n0.844121 0.609530 0.258062 O\n0.425221 0.322055 0.232457 O\n0.671261 0.202303 0.049518 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 173.19257103409342,
"volume_molar": 6.518687758460058,
"formula_full": "Li2 Cu4 P2 O8",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 7
},
{
"id": "jvasp-50686",
"created_at": "2022-09-04T14:37:28.036817Z",
"updated_at": "2022-09-04T14:37:28.036847Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n5.252208 0.000000 -0.835176\n-2.626103 4.538614 0.417588\n-1.215482 -0.000000 7.696592\nLi Cu P O\n2 2 2 8\ndirect\n-0.013981 0.181915 0.970403 Li\n0.804104 0.818084 0.470403 Li\n0.301352 0.889137 0.326752 Cu\n0.412214 0.110862 0.826752 Cu\n0.326222 0.642448 0.696754 P\n0.683775 0.357551 0.196754 P\n0.104598 0.770078 0.661899 O\n0.405337 0.643046 0.521249 O\n0.192105 0.328232 0.774920 O\n0.603072 -0.132913 0.839424 O\n0.334519 0.229921 0.161899 O\n0.762291 0.356953 0.021248 O\n0.863873 0.671767 0.274920 O\n0.735985 0.132913 0.339425 O\n",
"nsites": 14,
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"density_atomic": 0.07827260821903526,
"volume": 178.86206066907727,
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"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-50751",
"created_at": "2022-09-04T14:37:29.583740Z",
"updated_at": "2022-09-04T14:37:29.583761Z",
"structure_string": "Li1 Cu2 P1 O4\n1.0\n-4.670818 0.086231 0.000000\n2.290514 2.141243 4.272122\n-0.089789 4.368717 0.000000\nLi Cu P O\n1 2 1 4\ndirect\n0.251770 0.503538 0.248231 Li\n0.736336 0.472670 0.763665 Cu\n0.546770 0.093539 0.453231 Cu\n-0.010502 -0.021003 0.010502 P\n0.924126 0.201997 0.119598 O\n0.277871 0.201997 0.678405 O\n0.679690 0.773631 0.930840 O\n0.093944 0.773631 0.295529 O\n",
"nsites": 8,
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"density_atomic": 0.0918045701464619,
"volume": 87.14163126342262,
"volume_molar": 6.559739619054346,
"formula_full": "Li1 Cu2 P1 O4",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 5
},
{
"id": "jvasp-42383",
"created_at": "2022-09-04T14:37:29.043338Z",
"updated_at": "2022-09-04T14:37:29.043370Z",
"structure_string": "Li6 Cu2 P4 O14\n1.0\n5.144499 -0.011892 -0.107506\n-2.544384 7.014253 0.182254\n-0.535141 -3.033386 8.530554\nLi Cu P O\n6 2 4 14\ndirect\n0.079305 0.872237 0.558958 Li\n0.640026 0.122345 0.942575 Li\n0.015559 0.139101 0.782876 Li\n0.984441 0.860898 0.217123 Li\n0.359975 0.877653 0.057423 Li\n0.920695 0.127762 0.441041 Li\n0.000000 0.499999 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.239555 0.255618 0.158423 P\n0.454600 0.710594 0.345452 P\n0.760446 0.744381 0.841575 P\n0.545400 0.289405 0.654547 P\n0.772509 0.834205 0.390496 O\n0.054519 0.151013 0.256444 O\n0.310217 0.779077 0.231012 O\n0.436043 0.484875 0.263154 O\n0.689104 0.288568 0.511170 O\n0.227491 0.165793 0.609503 O\n0.936980 0.728155 0.982197 O\n0.563958 0.515124 0.736844 O\n0.689783 0.220922 0.768987 O\n0.945481 0.848986 0.743554 O\n0.560030 0.842535 0.900466 O\n0.439970 0.157464 0.099532 O\n0.310896 0.711431 0.488829 O\n0.063020 0.271844 0.017801 O\n",
"nsites": 26,
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"formula_full": "Li6 Cu2 P4 O14",
"formula_reduced": "Li3CuP2O7",
"formula_anonymous": "AB2C3D7",
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"spacegroup": 2
},
{
"id": "jvasp-50077",
"created_at": "2022-09-04T14:36:45.107888Z",
"updated_at": "2022-09-04T14:36:45.107922Z",
"structure_string": "Li5 Cu1 S1 O2\n1.0\n3.806335 -0.000000 0.000000\n-0.000000 3.806335 -0.000000\n0.000000 -0.000000 7.725608\nLi Cu S O\n5 1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.499999 0.279419 Li\n0.000000 0.499999 0.720581 Li\n0.499999 0.000000 0.279419 Li\n0.499999 0.000000 0.720581 Li\n0.000000 0.000000 0.000000 Cu\n0.499999 0.499999 0.500000 S\n0.000000 0.000000 0.236259 O\n0.000000 0.000000 0.763742 O\n",
"nsites": 9,
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],
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"density": 2.4080224610037746,
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"volume": 111.93004668860651,
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"formula_full": "Li5 Cu1 S1 O2",
"formula_reduced": "Li5CuSO2",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.105874161111111,
"spacegroup": 123
},
{
"id": "jvasp-110339",
"created_at": "2022-09-04T14:38:38.741830Z",
"updated_at": "2022-09-04T14:38:38.741847Z",
"structure_string": "Li2 Cu1 Sb1 Cl6\n1.0\n6.237082 0.000000 3.600981\n2.079027 5.880377 3.600981\n0.000000 0.000000 7.201962\nLi Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740531 0.259469 0.259469 Cl\n0.259469 0.259469 0.740530 Cl\n0.259469 0.740531 0.740530 Cl\n0.259469 0.740531 0.259469 Cl\n0.740531 0.259469 0.740530 Cl\n0.740531 0.740531 0.259469 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.5894633341261595,
"density_atomic": 0.037858425699930656,
"volume": 264.14199257150614,
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"formula_full": "Li2 Cu1 Sb1 Cl6",
"formula_reduced": "Li2CuSbCl6",
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"spacegroup": 225
},
{
"id": "jvasp-50508",
"created_at": "2022-09-04T14:35:47.551099Z",
"updated_at": "2022-09-04T14:35:47.551116Z",
"structure_string": "Li5 Cu3 Sb2 O10\n1.0\n5.252020 -0.034337 -0.032592\n-1.372294 5.372989 0.074719\n-1.983997 -2.309407 7.226307\nLi Cu Sb O\n5 3 2 10\ndirect\n0.226910 0.884495 0.377196 Li\n0.411524 0.303584 0.806438 Li\n0.500000 0.500000 0.500000 Li\n0.588476 0.696415 0.193563 Li\n0.773091 0.115504 0.622805 Li\n0.000000 0.500000 0.000000 Cu\n0.711435 0.886210 0.901240 Cu\n0.288566 0.113789 0.098760 Cu\n0.889552 0.303212 0.300780 Sb\n0.110448 0.696787 0.699221 Sb\n0.648765 0.337706 0.069716 O\n0.061548 0.028359 0.824505 O\n0.351236 0.662293 0.930285 O\n0.142149 0.342359 0.555493 O\n0.214611 0.524193 0.249990 O\n0.450823 0.884587 0.655935 O\n0.549178 0.115412 0.344065 O\n0.785389 0.475807 0.750011 O\n0.857851 0.657641 0.444508 O\n0.938453 0.971640 0.175495 O\n",
"nsites": 20,
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"volume": 204.03962068052758,
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"formula_full": "Li5 Cu3 Sb2 O10",
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},
{
"id": "jvasp-42676",
"created_at": "2022-09-04T14:36:12.784293Z",
"updated_at": "2022-09-04T14:36:12.784319Z",
"structure_string": "Li2 Cu2 Sb2 O8\n1.0\n6.104366 -0.000000 -0.000000\n3.052182 5.465155 0.327464\n3.052182 2.130454 5.043442\nLi Cu Sb O\n2 2 2 8\ndirect\n0.094680 0.155321 0.155321 Li\n0.905322 0.844678 0.844678 Li\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.499999 0.499999 Sb\n0.500001 0.499999 0.499999 Sb\n0.244275 0.284344 0.284344 O\n0.235414 0.280946 0.748226 O\n0.235414 0.748226 0.280947 O\n0.687038 0.284344 0.284344 O\n0.312963 0.715655 0.715655 O\n0.764587 0.719052 0.251773 O\n0.764587 0.251773 0.719052 O\n0.755726 0.715655 0.715655 O\n",
"nsites": 14,
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],
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"volume": 163.9971211472794,
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"formula_full": "Li2 Cu2 Sb2 O8",
"formula_reduced": "LiCuSbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-52346",
"created_at": "2022-09-04T14:36:16.015172Z",
"updated_at": "2022-09-04T14:36:16.015188Z",
"structure_string": "Li4 Cu2 Sb2 O10\n1.0\n5.083281 -0.013877 0.039021\n-1.553890 5.305782 -0.016993\n-1.415605 -2.351860 7.366927\nLi Cu Sb O\n4 2 2 10\ndirect\n0.201104 0.898635 0.331537 Li\n0.417744 0.297182 0.825051 Li\n0.604402 0.712109 0.240285 Li\n0.766500 0.100776 0.607837 Li\n0.015928 0.507848 0.002544 Cu\n0.696082 0.901517 0.910081 Cu\n0.090798 0.687018 0.687640 Sb\n0.888036 0.297254 0.297771 Sb\n0.887824 0.672248 0.442185 O\n0.792474 0.471929 0.777575 O\n0.576864 0.079523 0.363034 O\n0.470417 0.928987 0.704460 O\n0.012379 0.014229 0.812927 O\n0.137263 0.346984 0.543124 O\n0.333211 0.649145 0.914594 O\n0.691528 0.351506 0.069573 O\n0.214634 0.524452 0.223993 O\n0.905939 0.948926 0.146933 O\n",
"nsites": 18,
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],
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"density_atomic": 0.09055915019855848,
"volume": 198.76511606539484,
"volume_molar": 6.649952817353028,
"formula_full": "Li4 Cu2 Sb2 O10",
"formula_reduced": "Li2CuSbO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 1
},
{
"id": "jvasp-46814",
"created_at": "2022-09-04T14:38:08.166721Z",
"updated_at": "2022-09-04T14:38:08.166737Z",
"structure_string": "Li6 Cu2 Sb2 O10\n1.0\n5.182487 -0.033228 -0.040112\n-1.327209 5.329599 0.057405\n-1.781640 -2.419657 7.188305\nLi Cu Sb O\n6 2 2 10\ndirect\n0.222800 0.877362 0.362612 Li\n0.415737 0.299051 0.812380 Li\n0.497788 0.469655 0.491548 Li\n0.286593 0.131585 0.104828 Li\n0.597596 0.696680 0.197652 Li\n0.776195 0.109313 0.615626 Li\n0.005674 0.498227 -0.000453 Cu\n0.708811 0.892160 0.904530 Cu\n0.885207 0.294654 0.297107 Sb\n0.108890 0.703580 0.700357 Sb\n0.664832 0.346172 0.069965 O\n0.054651 0.036716 0.827476 O\n0.346688 0.679623 0.939424 O\n0.146010 0.344672 0.553480 O\n0.223338 0.501961 0.240274 O\n0.462423 0.892009 0.668892 O\n0.552729 0.118273 0.352751 O\n0.788963 0.479047 0.756036 O\n0.866727 0.664044 0.445597 O\n0.933289 0.957368 0.166362 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.788544436342946,
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"volume": 198.44167984075247,
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"formula_full": "Li6 Cu2 Sb2 O10",
"formula_reduced": "Li3CuSbO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.6612994049999998,
"spacegroup": 1
}
]
}