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{
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{
"id": "mp-29210",
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"structure_string": "Li4 Ga2\n1.0\n2.265675 -4.692097 0.000000\n2.265675 4.692097 0.000000\n0.000000 0.000000 4.380613\nLi Ga\n4 2\ndirect\n0.413065 0.586935 0.250000 Li\n0.586935 0.413065 0.750000 Li\n0.241826 0.758174 0.750000 Li\n0.758174 0.241826 0.250000 Li\n0.078619 0.921381 0.250000 Ga\n0.921381 0.078619 0.750000 Ga\n",
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{
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"structure_string": "Li2 Ni2 H24 C6 N12 O15\n1.0\n-0.006375 -4.974363 -0.012643\n-9.641844 -0.011482 0.366040\n-0.020520 -0.026683 -11.569008\nLi Ni H C N O\n2 2 24 6 12 15\ndirect\n0.236924 0.203498 0.809692 Li\n0.741322 0.796340 0.189049 Li\n0.721804 0.736197 0.670531 Ni\n0.218728 0.265921 0.329113 Ni\n0.800284 0.336741 0.696201 H\n0.297018 0.662727 0.304789 H\n0.934892 0.503023 0.559669 H\n0.446478 0.493491 0.437753 H\n0.872315 0.937604 0.958058 H\n0.370109 0.067276 0.041695 H\n0.182713 0.801296 0.553849 H\n0.680257 0.198104 0.442334 H\n0.084262 0.540218 0.685083 H\n0.576294 0.461721 0.307165 H\n0.884737 0.709749 0.890120 H\n0.395916 0.298059 0.115997 H\n0.966203 0.929886 0.403312 H\n0.463523 0.070464 0.595314 H\n0.036419 0.943004 0.613511 H\n0.530560 0.056984 0.385308 H\n0.782496 0.179474 0.908421 H\n0.291468 0.821839 0.090366 H\n0.913631 0.320864 0.950847 H\n0.409948 0.672636 0.064019 H\n0.129655 0.784819 0.817563 H\n0.630549 0.210656 0.186339 H\n0.383013 0.455018 0.945548 H\n0.599887 0.492740 0.042834 H\n0.508520 0.483048 0.753702 C\n0.006921 0.519231 0.245169 C\n0.615449 0.972665 0.820698 C\n0.111111 0.031285 0.178524 C\n0.636951 0.805742 0.437035 C\n0.134583 0.196438 0.563842 C\n0.870207 0.874821 0.465275 N\n0.369857 0.128446 0.535049 N\n0.735039 0.438102 0.696646 N\n0.221500 0.564267 0.311340 N\n0.832673 0.913122 0.872685 N\n0.326225 0.092507 0.126377 N\n0.999788 0.849727 0.570835 N\n0.496332 0.150871 0.427883 N\n0.925158 0.782454 0.830023 N\n0.427582 0.219102 0.172364 N\n0.901238 0.536201 0.643798 N\n0.399596 0.463824 0.354332 N\n0.519895 0.083447 0.870174 O\n0.013087 0.923272 0.126283 O\n0.957353 0.225355 0.929407 O\n0.461087 0.771144 0.071292 O\n0.525932 0.919100 0.725261 O\n0.024974 0.081176 0.276474 O\n0.371245 0.393903 0.808313 O\n0.874794 0.607711 0.189998 O\n0.441705 0.611862 0.750495 O\n0.943374 0.389348 0.247553 O\n0.537638 0.825689 0.337787 O\n0.035685 0.176308 0.664188 O\n0.528828 0.728507 0.513589 O\n0.024643 0.273681 0.488711 O\n0.407186 0.480897 0.029618 O\n",
"nsites": 61,
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"elements": [
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"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Li-N-Ni-O",
"density": 1.9019971330509513,
"density_atomic": 0.10992846172391951,
"volume": 554.9063367519761,
"volume_molar": 5.478236177928461,
"formula_full": "Li2 Ni2 H24 C6 N12 O15",
"formula_reduced": "Li2Ni2H24C6(N4O5)3",
"formula_anonymous": "A2B2C6D12E15F24",
"energy": -379.78036505,
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"updated_at": "2021-11-28T01:35:11.381000Z",
"spacegroup": 1
},
{
"id": "mp-1182693",
"created_at": "2022-09-04T14:40:52.250772Z",
"structure_string": "Ce8 Ag8 As16\n1.0\n5.767054 0.000000 0.000000\n0.000000 5.817481 0.000000\n0.000000 0.000000 20.255846\nCe Ag As\n8 8 16\ndirect\n0.009752 0.750000 0.887140 Ce\n0.990248 0.750000 0.387140 Ce\n0.509025 0.750000 0.609446 Ce\n0.490975 0.750000 0.109446 Ce\n0.509025 0.250000 0.890554 Ce\n0.990248 0.250000 0.112860 Ce\n0.490975 0.250000 0.390554 Ce\n0.009752 0.250000 0.612860 Ce\n0.761965 0.000000 0.750000 Ag\n0.238035 0.500000 0.250000 Ag\n0.263818 0.000000 0.750000 Ag\n0.238035 0.000000 0.250000 Ag\n0.761965 0.500000 0.750000 Ag\n0.736182 0.500000 0.250000 Ag\n0.263818 0.500000 0.750000 Ag\n0.736182 0.000000 0.250000 Ag\n0.510985 0.250000 0.656261 As\n0.489015 0.750000 0.343739 As\n0.989625 0.750000 0.156862 As\n0.766561 0.504735 0.999806 As\n0.766561 0.495265 0.500194 As\n0.989625 0.250000 0.343138 As\n0.233439 0.504735 0.499806 As\n0.766561 0.995265 0.999806 As\n0.233439 0.995265 0.499806 As\n0.766561 0.004735 0.500194 As\n0.233439 0.495265 0.000194 As\n0.489015 0.250000 0.156261 As\n0.010375 0.250000 0.843138 As\n0.010375 0.750000 0.656862 As\n0.510985 0.750000 0.843739 As\n0.233439 0.004735 0.000194 As\n",
"nsites": 32,
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"elements": [
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"As"
],
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"density": 7.776683029765365,
"density_atomic": 0.047088038548711866,
"volume": 679.5781048916804,
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"formula_full": "Ce8 Ag8 As16",
"formula_reduced": "CeAgAs2",
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"energy": -169.71355595,
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"spacegroup": 57
},
{
"id": "mp-780297",
"created_at": "2022-09-04T14:40:52.265530Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.170523 0.000000 0.000000\n0.000000 8.253932 0.000000\n0.000000 0.015808 14.316565\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.708057 0.991098 Li\n0.500000 0.659742 0.357837 Li\n0.500000 0.633457 0.651003 Li\n0.500000 0.206636 0.491533 Li\n0.500000 0.158136 0.857898 Li\n0.500000 0.131860 0.150664 Li\n0.000000 0.864587 0.505791 Mn\n0.000000 0.366643 0.006112 Mn\n0.000000 0.326410 0.314609 Mn\n0.000000 0.308890 0.679770 Mn\n0.000000 0.824402 0.816136 Fe\n0.000000 0.812053 0.179644 Fe\n0.500000 0.998308 0.667705 B\n0.000000 0.998827 0.999140 B\n0.500000 0.998958 0.332189 B\n0.500000 0.502602 0.167014 B\n0.000000 0.499909 0.500013 B\n0.500000 0.502255 0.833467 B\n0.500000 0.987888 0.428929 O\n0.500000 0.981807 0.764292 O\n0.500000 0.861259 0.610852 O\n0.500000 0.859541 0.277672 O\n0.000000 0.845949 0.957712 O\n0.500000 0.655690 0.126655 O\n0.500000 0.653585 0.790798 O\n0.000000 0.635733 0.442154 O\n0.000000 0.518586 0.596764 O\n0.500000 0.490554 0.930305 O\n0.500000 0.486243 0.263891 O\n0.500000 0.363546 0.111308 O\n0.500000 0.362222 0.779792 O\n0.000000 0.345000 0.460956 O\n0.500000 0.151627 0.626555 O\n0.500000 0.150260 0.289589 O\n0.000000 0.136621 0.943665 O\n0.000000 0.012160 0.096489 O\n",
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"elements": [
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],
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"formula_full": "Li6 Mn4 Fe2 B6 O18",
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},
{
"id": "mp-753515",
"created_at": "2022-09-04T14:40:52.303627Z",
"structure_string": "Sb6 O8 F2\n1.0\n2.727688 8.907967 0.000000\n-2.727688 8.907967 0.000000\n0.000000 1.200795 5.533058\nSb O F\n6 8 2\ndirect\n0.948139 0.366312 0.713067 Sb\n0.309719 0.686212 0.744978 Sb\n0.366312 0.948139 0.213067 Sb\n0.686212 0.309719 0.244978 Sb\n0.637059 0.038564 0.782441 Sb\n0.038564 0.637059 0.282441 Sb\n0.647317 0.477312 0.865892 O\n0.054374 0.166051 0.447783 O\n0.833949 0.945626 0.052217 O\n0.477312 0.647317 0.365892 O\n0.514922 0.348784 0.625350 O\n0.166051 0.054374 0.947783 O\n0.945626 0.833949 0.552217 O\n0.348784 0.514922 0.125350 O\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n",
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{
"id": "mp-1244970",
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"structure_string": "Al40 O60\n1.0\n10.248904 -0.169047 0.239287\n-0.178898 10.374188 -0.303098\n0.247243 -0.293719 10.451658\nAl O\n40 60\ndirect\n0.092315 0.320090 0.552752 Al\n0.673296 0.190765 0.486262 Al\n0.039456 0.776653 0.541510 Al\n0.063498 0.456048 0.849125 Al\n0.723210 0.743149 0.451004 Al\n0.299515 0.352194 0.756959 Al\n0.422343 0.328711 0.488183 Al\n0.025650 0.062419 0.747108 Al\n0.190362 0.416791 0.082670 Al\n0.713214 0.587784 0.896110 Al\n0.307524 0.638125 0.211809 Al\n0.497331 0.161348 0.935447 Al\n0.570887 0.126591 0.260468 Al\n0.716454 0.020653 0.656263 Al\n0.442243 0.600436 0.910489 Al\n0.882460 0.059734 0.030984 Al\n0.332558 0.086123 0.644897 Al\n0.174100 0.742841 0.960377 Al\n0.335842 0.925669 0.884187 Al\n0.503335 0.836521 0.635649 Al\n0.576781 0.278426 0.716702 Al\n0.035464 0.779172 0.257121 Al\n0.038341 0.463976 0.346424 Al\n0.077667 0.166420 0.265759 Al\n0.281283 0.935469 0.336770 Al\n0.089270 0.030141 0.507858 Al\n0.838580 0.027602 0.322297 Al\n0.511155 0.433810 0.098029 Al\n0.818874 0.231219 0.859475 Al\n0.511230 0.553900 0.566777 Al\n0.592941 0.549223 0.314963 Al\n0.627756 0.867039 0.924291 Al\n0.545645 0.845560 0.264005 Al\n0.845062 0.433327 0.648435 Al\n0.175764 0.166063 0.933836 Al\n0.788586 0.299215 0.187715 Al\n0.324583 0.124911 0.150412 Al\n0.921972 0.543613 0.134453 Al\n0.761930 0.793451 0.128051 Al\n0.234891 0.608013 0.693150 Al\n0.184980 0.246249 0.124258 O\n0.352701 0.518222 0.784310 O\n0.780438 0.558601 0.742842 O\n0.418998 0.682469 0.631876 O\n0.916520 0.364310 0.798923 O\n0.963270 0.435255 0.515547 O\n0.120511 0.305021 0.379189 O\n0.044341 0.171255 0.612137 O\n0.486606 0.233178 0.112697 O\n0.681431 0.714361 0.281776 O\n0.420823 0.249439 0.813259 O\n0.268901 0.024320 0.491946 O\n0.764841 0.046503 0.493772 O\n0.154384 0.429147 0.682265 O\n0.044002 0.926138 0.634705 O\n0.515984 0.214504 0.404822 O\n0.380603 0.936777 0.710692 O\n0.318228 0.089260 0.983066 O\n0.580049 0.481392 0.948589 O\n0.149203 0.661249 0.568478 O\n0.429257 0.023579 0.241913 O\n0.162102 0.897915 0.911240 O\n0.197053 0.042835 0.237416 O\n0.841126 0.084028 0.760389 O\n0.647003 0.231060 0.856203 O\n0.577070 0.838354 0.476398 O\n0.659625 0.581301 0.475933 O\n0.877298 0.767162 0.500400 O\n0.119529 0.848119 0.390576 O\n0.514045 0.990381 0.925719 O\n0.669489 0.984082 0.265273 O\n0.471771 0.574374 0.204968 O\n0.659633 0.422562 0.199834 O\n0.792477 0.914554 0.990769 O\n0.969573 0.620889 0.282549 O\n0.925006 0.395718 0.223416 O\n0.895570 0.864904 0.221810 O\n0.439328 0.480170 0.422051 O\n0.183141 0.336049 0.898541 O\n0.592423 0.814867 0.094926 O\n0.345188 0.492227 0.036303 O\n0.043668 0.486690 0.023521 O\n0.509078 0.398324 0.627336 O\n0.735024 0.206742 0.316073 O\n0.563332 0.122483 0.625359 O\n0.163772 0.732662 0.134961 O\n0.371433 0.790123 0.292889 O\n0.993001 0.073384 0.388161 O\n0.192189 0.504559 0.245861 O\n0.007626 0.115303 0.921146 O\n0.120397 0.626344 0.837961 O\n0.350242 0.749310 0.931843 O\n0.795655 0.216113 0.031481 O\n0.646807 0.883410 0.725290 O\n0.203400 0.105635 0.768624 O\n0.813848 0.634342 0.041547 O\n0.592787 0.701039 0.873237 O\n0.732572 0.304765 0.609626 O\n0.303678 0.258235 0.592658 O\n0.930979 0.114394 0.182765 O\n",
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{
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"structure_string": "Ba2 Ni7 F18\n1.0\n7.004019 0.000000 0.000000\n-3.178526 6.584915 0.000000\n-0.408929 -0.846754 7.496427\nBa Ni F\n2 7 18\ndirect\n0.686133 0.306418 0.366462 Ba\n0.313867 0.693582 0.633538 Ba\n0.394380 0.278035 0.882035 Ni\n0.605620 0.721965 0.117965 Ni\n0.181104 0.384143 0.195200 Ni\n0.818896 0.615857 0.804800 Ni\n0.810459 0.124689 0.818120 Ni\n0.189541 0.875311 0.181880 Ni\n0.000000 0.000000 0.500000 Ni\n0.319015 0.512344 0.973737 F\n0.680985 0.487656 0.026263 F\n0.504430 0.078031 0.817464 F\n0.495570 0.921969 0.182536 F\n0.900279 0.394936 0.719384 F\n0.099721 0.605064 0.280616 F\n0.293917 0.174144 0.119374 F\n0.706083 0.825856 0.880626 F\n0.097556 0.127850 0.758002 F\n0.479256 0.559132 0.321374 F\n0.520744 0.440868 0.678626 F\n0.107609 0.770129 0.927305 F\n0.892391 0.229871 0.072695 F\n0.718329 0.992659 0.558553 F\n0.281671 0.007341 0.441447 F\n0.922303 0.719384 0.574524 F\n0.077697 0.280616 0.425476 F\n0.902444 0.872150 0.241998 F\n",
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{
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