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{
"id": "mp-974757",
"created_at": "2022-09-04T14:40:14.143519Z",
"structure_string": "K4 Be4 H12\n1.0\n5.497438 0.000000 0.000000\n0.000000 6.861258 0.000000\n0.000000 2.476452 8.698569\nK Be H\n4 4 12\ndirect\n0.248592 0.769076 0.698215 K\n0.748592 0.230924 0.801785 K\n0.251408 0.769076 0.198215 K\n0.751408 0.230924 0.301785 K\n0.255941 0.245890 0.502971 Be\n0.755941 0.754110 0.997029 Be\n0.244059 0.245890 0.002971 Be\n0.744059 0.754110 0.497029 Be\n0.027162 0.182778 0.566472 H\n0.467079 0.161144 0.580526 H\n0.725941 0.624333 0.646142 H\n0.225941 0.375667 0.853858 H\n0.967079 0.838856 0.919474 H\n0.527162 0.817222 0.933528 H\n0.472838 0.182778 0.066472 H\n0.032921 0.161144 0.080526 H\n0.774059 0.624333 0.146142 H\n0.274059 0.375667 0.353858 H\n0.532921 0.838856 0.419474 H\n0.972838 0.817222 0.433528 H\n",
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{
"id": "mp-1197890",
"created_at": "2022-09-04T14:40:14.144871Z",
"structure_string": "Li8 Ti8 P12 O48\n1.0\n8.680367 0.000000 0.000000\n0.000000 8.767732 0.000000\n0.000000 0.000000 12.159726\nLi Ti P O\n8 8 12 48\ndirect\n0.714263 0.720059 0.181216 Li\n0.785737 0.220059 0.318784 Li\n0.785737 0.279941 0.681216 Li\n0.714263 0.779941 0.818784 Li\n0.285737 0.279941 0.818784 Li\n0.214263 0.779941 0.681216 Li\n0.214263 0.720059 0.318784 Li\n0.285737 0.220059 0.181216 Li\n0.747414 0.538356 0.388061 Ti\n0.752586 0.038356 0.111939 Ti\n0.752586 0.461644 0.888061 Ti\n0.747414 0.961644 0.611939 Ti\n0.252586 0.461644 0.611939 Ti\n0.247414 0.961644 0.888061 Ti\n0.247414 0.538356 0.111939 Ti\n0.252586 0.038356 0.388061 Ti\n0.460553 0.750000 0.500000 P\n0.039447 0.250000 0.000000 P\n0.539447 0.250000 0.500000 P\n0.960553 0.750000 0.000000 P\n0.895526 0.894029 0.352554 P\n0.604474 0.394029 0.147446 P\n0.604474 0.105971 0.852554 P\n0.895526 0.605971 0.647446 P\n0.104474 0.105971 0.647446 P\n0.395526 0.605971 0.852554 P\n0.395526 0.894029 0.147446 P\n0.104474 0.394029 0.352554 P\n0.646516 0.337276 0.419689 O\n0.853484 0.837276 0.080311 O\n0.853484 0.662724 0.919689 O\n0.646516 0.162724 0.580311 O\n0.353484 0.662724 0.580311 O\n0.146516 0.162724 0.919689 O\n0.146516 0.337276 0.080311 O\n0.353484 0.837276 0.419689 O\n0.558861 0.640741 0.430649 O\n0.941139 0.140741 0.069351 O\n0.941139 0.359259 0.930649 O\n0.558861 0.859259 0.569351 O\n0.441139 0.359259 0.569351 O\n0.058861 0.859259 0.930649 O\n0.058861 0.640741 0.069351 O\n0.441139 0.140741 0.430649 O\n0.844016 0.561448 0.530359 O\n0.655984 0.061448 0.969641 O\n0.655984 0.438552 0.030359 O\n0.844016 0.938552 0.469641 O\n0.155984 0.438552 0.469641 O\n0.344016 0.938552 0.030359 O\n0.344016 0.561448 0.969641 O\n0.155984 0.061448 0.530359 O\n0.673015 0.513230 0.227773 O\n0.826985 0.013230 0.272227 O\n0.826985 0.486770 0.727773 O\n0.673015 0.986770 0.772227 O\n0.326985 0.486770 0.772227 O\n0.173015 0.986770 0.727773 O\n0.173015 0.513230 0.272227 O\n0.326985 0.013230 0.227773 O\n0.837057 0.731898 0.322305 O\n0.662943 0.231898 0.177695 O\n0.662943 0.268102 0.822305 O\n0.837057 0.768102 0.677695 O\n0.162943 0.268102 0.677695 O\n0.337057 0.768102 0.822305 O\n0.337057 0.731898 0.177695 O\n0.162943 0.231898 0.322305 O\n0.926900 0.395227 0.344108 O\n0.573100 0.895227 0.155892 O\n0.573100 0.604773 0.844108 O\n0.926900 0.104773 0.655892 O\n0.073100 0.604773 0.655892 O\n0.426900 0.104773 0.844108 O\n0.426900 0.395227 0.155892 O\n0.073100 0.895227 0.344108 O\n",
"nsites": 76,
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"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
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"density_atomic": 0.08212293262316056,
"volume": 925.4418659005153,
"volume_molar": 7.333080502170983,
"formula_full": "Li8 Ti8 P12 O48",
"formula_reduced": "Li2Ti2(PO4)3",
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"spacegroup": 60
},
{
"id": "mp-759780",
"created_at": "2022-09-04T14:40:14.102769Z",
"structure_string": "Li4 Nb12 Ni2 O36\n1.0\n7.671831 0.000000 0.000000\n-3.497311 8.259894 0.000000\n-1.194400 -3.754754 10.438224\nLi Nb Ni O\n4 12 2 36\ndirect\n0.551755 0.664244 0.947678 Li\n0.875561 0.325319 0.613365 Li\n0.544080 0.667885 0.447708 Li\n0.889349 0.339871 0.121693 Li\n0.508563 0.985970 0.993024 Nb\n0.176958 0.345917 0.826115 Nb\n0.666575 0.331050 0.844437 Nb\n0.321208 0.659292 0.658135 Nb\n0.820246 0.656705 0.658125 Nb\n0.493962 0.002959 0.501993 Nb\n0.160279 0.331153 0.330334 Nb\n0.030249 0.012257 0.504962 Nb\n0.655399 0.342495 0.319437 Nb\n0.326224 0.647418 0.158261 Nb\n0.851944 0.681278 0.173801 Nb\n0.996103 0.998699 0.003808 Nb\n0.198075 0.001090 0.805760 Ni\n0.698016 0.999660 0.304327 Ni\n0.690842 0.212253 0.955447 O\n0.047959 0.115197 0.851462 O\n0.709438 0.538114 0.966976 O\n0.715028 0.906609 0.951593 O\n0.376345 0.218415 0.796366 O\n0.962720 0.388618 0.839699 O\n0.355131 0.543738 0.778204 O\n0.003850 0.818044 0.830005 O\n0.644165 0.145590 0.663735 O\n0.059666 0.216653 0.628949 O\n0.369481 0.886760 0.792157 O\n0.709947 0.469658 0.710277 O\n0.053268 0.574317 0.627494 O\n0.296911 0.084223 0.492788 O\n0.629601 0.735072 0.661964 O\n0.042652 0.896519 0.627675 O\n0.299130 0.464773 0.502181 O\n0.692708 0.189584 0.424781 O\n0.368968 0.793731 0.527820 O\n0.980360 0.110006 0.349784 O\n0.726882 0.543509 0.465043 O\n0.724410 0.923986 0.444524 O\n0.389377 0.256197 0.294922 O\n0.965516 0.401951 0.322312 O\n0.347279 0.539942 0.278578 O\n0.968067 0.795296 0.345055 O\n0.647253 0.110009 0.178458 O\n0.433363 0.888435 0.291728 O\n0.053754 0.210262 0.124271 O\n0.697019 0.457043 0.191382 O\n0.059634 0.589724 0.135831 O\n0.296994 0.068859 0.981085 O\n0.655552 0.778439 0.182381 O\n0.009651 0.867348 0.104996 O\n0.324352 0.477569 0.003622 O\n0.366035 0.790289 0.025924 O\n",
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"elements": [
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],
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"volume": 661.4547107560797,
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"formula_full": "Li4 Nb12 Ni2 O36",
"formula_reduced": "Li2Nb6NiO18",
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"energy": -463.1062476,
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"spacegroup": 1
},
{
"id": "mp-1247235",
"created_at": "2022-09-04T14:40:14.514633Z",
"structure_string": "V3 Cr1 O8\n1.0\n4.941466 -0.089705 3.107303\n1.598627 4.678335 3.050015\n0.027588 -0.067047 6.203772\nV Cr O\n3 1 8\ndirect\n0.920825 0.837078 0.911280 V\n0.162176 0.079940 0.165836 V\n0.539613 0.456928 0.538311 V\n0.542927 0.460064 0.035047 Cr\n0.787730 0.712704 0.256415 O\n0.287739 0.210944 0.256770 O\n0.800097 0.707101 0.814799 O\n0.293856 0.199865 0.821090 O\n0.305503 0.699185 0.280528 O\n0.770488 0.234172 0.281841 O\n0.776847 0.218180 0.793319 O\n0.312196 0.683858 0.791592 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.8225748996517668,
"density_atomic": 0.0830011704467194,
"volume": 144.576274471974,
"volume_molar": 7.255488961888517,
"formula_full": "V3 Cr1 O8",
"formula_reduced": "V3CrO8",
"formula_anonymous": "AB3C8",
"energy": -104.55344412,
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{
"id": "mp-1206364",
"created_at": "2022-09-04T14:40:14.533655Z",
"structure_string": "Mn2 Ni1 Sb1\n1.0\n0.000000 3.020255 3.020255\n3.020255 0.000000 3.020255\n3.020255 3.020255 0.000000\nMn Ni Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Sb\n",
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"formula_full": "Mn2 Ni1 Sb1",
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},
{
"id": "mp-1198032",
"created_at": "2022-09-04T14:40:14.553108Z",
"structure_string": "Cs4 Br8 F28\n1.0\n7.925172 0.000000 0.000000\n0.000000 8.336944 0.000000\n-7.792556 0.000000 12.346371\nCs Br F\n4 8 28\ndirect\n0.878563 0.918225 0.309163 Cs\n0.121437 0.418225 0.190837 Cs\n0.121437 0.081775 0.690837 Cs\n0.878563 0.581775 0.809163 Cs\n0.240162 0.922693 0.120694 Br\n0.759838 0.422693 0.379306 Br\n0.759838 0.077307 0.879306 Br\n0.240162 0.577307 0.620694 Br\n0.517734 0.722643 0.983004 Br\n0.482266 0.222643 0.516996 Br\n0.482266 0.277357 0.016996 Br\n0.517734 0.777357 0.483004 Br\n0.383160 0.108967 0.198011 F\n0.616840 0.608967 0.301989 F\n0.616840 0.891033 0.801989 F\n0.383160 0.391033 0.698011 F\n0.087702 0.735002 0.045118 F\n0.912298 0.235002 0.454882 F\n0.912298 0.264998 0.954882 F\n0.087702 0.764998 0.545118 F\n0.051560 0.972825 0.153326 F\n0.948440 0.472825 0.346674 F\n0.948440 0.027175 0.846674 F\n0.051560 0.527175 0.653326 F\n0.461834 0.878372 0.081984 F\n0.538166 0.378372 0.418016 F\n0.538166 0.121628 0.918016 F\n0.461834 0.621628 0.581984 F\n0.274547 0.774824 0.850373 F\n0.725453 0.274824 0.649627 F\n0.725453 0.225176 0.149627 F\n0.274547 0.725176 0.350373 F\n0.582839 0.589914 0.906329 F\n0.417161 0.089914 0.593671 F\n0.417161 0.410086 0.093671 F\n0.582839 0.910086 0.406329 F\n0.762853 0.660618 0.110106 F\n0.237147 0.160618 0.389894 F\n0.237147 0.339382 0.889894 F\n0.762853 0.839382 0.610106 F\n",
"nsites": 40,
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"volume": 815.7459079021496,
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"formula_full": "Cs4 Br8 F28",
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"formula_anonymous": "AB2C7",
"energy": -138.12306843,
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"spacegroup": 14
},
{
"id": "mp-1174181",
"created_at": "2022-09-04T14:40:14.648099Z",
"structure_string": "Li6 Co4 O10\n1.0\n2.926706 -0.000000 0.000000\n-1.463353 2.528549 -0.175061\n0.000000 -0.017021 24.218785\nLi Co O\n6 4 10\ndirect\n0.098543 0.197087 0.295630 Li\n0.499442 0.998885 0.498327 Li\n0.900000 0.800000 0.700000 Li\n0.300558 0.601115 0.901673 Li\n0.701457 0.402913 0.104370 Li\n0.400000 0.800000 0.200000 Li\n0.999846 0.999692 0.999538 Co\n0.800154 0.600308 0.400462 Co\n0.200038 0.400076 0.600113 Co\n0.599962 0.199924 0.799887 Co\n0.149291 0.298582 0.447873 O\n0.548377 0.096754 0.645131 O\n0.947798 0.895596 0.843394 O\n0.347888 0.695776 0.043664 O\n0.750159 0.500317 0.250476 O\n0.049841 0.099683 0.149524 O\n0.452112 0.904224 0.356336 O\n0.852202 0.704404 0.556606 O\n0.251623 0.503246 0.754869 O\n0.650709 0.301418 0.952127 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Co-Li-O",
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"density_atomic": 0.1115959167103394,
"volume": 179.21802687380043,
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"formula_full": "Li6 Co4 O10",
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{
"id": "mp-977368",
"created_at": "2022-09-04T14:40:14.712875Z",
"structure_string": "K2 Dy4 Cu4 Se9\n1.0\n2.057442 7.165663 0.000000\n-2.057442 7.165663 0.000000\n0.000000 5.479139 15.584713\nK Dy Cu Se\n2 4 4 9\ndirect\n0.032713 0.032713 0.730593 K\n0.967287 0.967287 0.269407 K\n0.231816 0.231816 0.896846 Dy\n0.344965 0.344965 0.556263 Dy\n0.655035 0.655035 0.443737 Dy\n0.768184 0.768184 0.103154 Dy\n0.424365 0.424365 0.971343 Cu\n0.759795 0.759795 0.728642 Cu\n0.240205 0.240205 0.271358 Cu\n0.575635 0.575635 0.028657 Cu\n0.864818 0.864818 0.922031 Se\n0.607066 0.607066 0.870293 Se\n0.355662 0.355662 0.722870 Se\n0.698576 0.698576 0.604305 Se\n0.000000 0.000000 0.500000 Se\n0.301424 0.301424 0.395695 Se\n0.644338 0.644338 0.277130 Se\n0.392934 0.392934 0.129707 Se\n0.135182 0.135182 0.077969 Se\n",
"nsites": 19,
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"elements": [
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"volume": 459.5288531125418,
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"formula_full": "K2 Dy4 Cu4 Se9",
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},
{
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{
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{
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{
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}