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{
"id": "mp-850027",
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"structure_string": "Cu8 H96 N16 O16 F32\n1.0\n7.324229 0.000000 -0.072005\n0.000000 6.789581 0.000000\n-1.600319 0.000000 28.244901\nCu H N O F\n8 96 16 16 32\ndirect\n0.130317 0.253513 0.938150 Cu\n0.144484 0.927062 0.310898 Cu\n0.369683 0.753513 0.561850 Cu\n0.355516 0.427062 0.189102 Cu\n0.644484 0.572938 0.810898 Cu\n0.630317 0.246487 0.438150 Cu\n0.855516 0.072938 0.689102 Cu\n0.869683 0.746487 0.061850 Cu\n0.991195 0.779216 0.851000 H\n0.970270 0.510083 0.770305 H\n0.997579 0.556042 0.602835 H\n0.005973 0.285090 0.850096 H\n0.019576 0.263824 0.478809 H\n0.082137 0.665972 0.732781 H\n0.134351 0.882771 0.894373 H\n0.023991 0.937780 0.401031 H\n0.096005 0.638519 0.894981 H\n0.105268 0.411209 0.728174 H\n0.106217 0.413247 0.345327 H\n0.160682 0.374872 0.520629 H\n0.142852 0.128505 0.519346 H\n0.216740 0.738774 0.851771 H\n0.340766 0.524892 0.807840 H\n0.227433 0.285143 0.852395 H\n0.121592 0.631334 0.375204 H\n0.132915 0.053304 0.224654 H\n0.132840 0.818480 0.223600 H\n0.135718 0.139530 0.024881 H\n0.116078 0.376054 0.024205 H\n0.235231 0.437719 0.397935 H\n0.250244 0.922068 0.396312 H\n0.272567 0.785143 0.647605 H\n0.159234 0.024892 0.692160 H\n0.283260 0.238774 0.648229 H\n0.357148 0.628505 0.980654 H\n0.247754 0.254702 0.474970 H\n0.339318 0.874872 0.979371 H\n0.252246 0.754702 0.025030 H\n0.249756 0.422068 0.103688 H\n0.264769 0.937719 0.102065 H\n0.394732 0.911209 0.771826 H\n0.403995 0.138519 0.605019 H\n0.365649 0.382771 0.605627 H\n0.417863 0.165972 0.767219 H\n0.383922 0.876054 0.475795 H\n0.364282 0.639530 0.475119 H\n0.367160 0.318480 0.276400 H\n0.494027 0.785090 0.649904 H\n0.367085 0.553304 0.275346 H\n0.378408 0.131334 0.124796 H\n0.502421 0.056042 0.897165 H\n0.519576 0.236176 0.978809 H\n0.529730 0.010083 0.729695 H\n0.393783 0.913247 0.154673 H\n0.508805 0.279216 0.649000 H\n0.523991 0.562220 0.901031 H\n0.476009 0.437780 0.098969 H\n0.491195 0.720784 0.351000 H\n0.606217 0.086753 0.845327 H\n0.470270 0.989917 0.270305 H\n0.480424 0.763824 0.021191 H\n0.497579 0.943958 0.102835 H\n0.621592 0.868666 0.875204 H\n0.632915 0.446696 0.724654 H\n0.505973 0.214910 0.350096 H\n0.632840 0.681520 0.723600 H\n0.635718 0.360470 0.524881 H\n0.616078 0.123946 0.524205 H\n0.582137 0.834028 0.232781 H\n0.634351 0.617229 0.394373 H\n0.596005 0.861481 0.394981 H\n0.605268 0.088791 0.228174 H\n0.735231 0.062281 0.897935 H\n0.750244 0.577932 0.896312 H\n0.747754 0.245298 0.974970 H\n0.660682 0.125128 0.020629 H\n0.752246 0.745298 0.525030 H\n0.642852 0.371495 0.019346 H\n0.716740 0.761226 0.351771 H\n0.840766 0.975108 0.307840 H\n0.727433 0.214857 0.352395 H\n0.749756 0.077932 0.603688 H\n0.764769 0.562281 0.602065 H\n0.883922 0.623946 0.975795 H\n0.864282 0.860470 0.975119 H\n0.867160 0.181520 0.776400 H\n0.867085 0.946696 0.775346 H\n0.878408 0.368666 0.624796 H\n0.772567 0.714857 0.147605 H\n0.659234 0.475108 0.192160 H\n0.783260 0.261226 0.148229 H\n0.857148 0.871495 0.480654 H\n0.839318 0.625128 0.479371 H\n0.893783 0.586753 0.654673 H\n0.894732 0.588791 0.271826 H\n0.903995 0.361481 0.105018 H\n0.976009 0.062220 0.598969 H\n0.865649 0.117229 0.105627 H\n0.917863 0.334028 0.267219 H\n0.980424 0.736176 0.521191 H\n0.994027 0.714910 0.149904 H\n0.002421 0.443958 0.397165 H\n0.029730 0.489917 0.229695 H\n0.008805 0.220784 0.149000 H\n0.109735 0.760084 0.873828 N\n0.056235 0.529722 0.744319 N\n0.115026 0.477573 0.378291 N\n0.143651 0.253340 0.497808 N\n0.443765 0.029722 0.755681 N\n0.390265 0.260084 0.626172 N\n0.356349 0.753340 0.002192 N\n0.384974 0.977573 0.121709 N\n0.615026 0.022427 0.878291 N\n0.643651 0.246660 0.997808 N\n0.609735 0.739916 0.373828 N\n0.556235 0.970278 0.244319 N\n0.856349 0.746660 0.502192 N\n0.884974 0.522427 0.621709 N\n0.943765 0.470278 0.255681 N\n0.890265 0.239916 0.126172 N\n0.120277 0.237176 0.868977 O\n0.133610 0.883600 0.379514 O\n0.098206 0.933449 0.243420 O\n0.170949 0.264487 0.006966 O\n0.379723 0.737176 0.631023 O\n0.329051 0.764487 0.493034 O\n0.401795 0.433449 0.256580 O\n0.366390 0.383600 0.120486 O\n0.633610 0.616400 0.879514 O\n0.598206 0.566551 0.743420 O\n0.670949 0.235513 0.506966 O\n0.620277 0.262824 0.368977 O\n0.829051 0.735513 0.993034 O\n0.901794 0.066551 0.756580 O\n0.866390 0.116400 0.620486 O\n0.879723 0.762824 0.131023 O\n0.123977 0.863715 0.685327 F\n0.153839 0.196917 0.690664 F\n0.054435 0.529346 0.064042 F\n0.098884 0.002374 0.570929 F\n0.099602 0.970521 0.056495 F\n0.170559 0.550024 0.560757 F\n0.166007 0.664247 0.181351 F\n0.329441 0.050024 0.939243 F\n0.166557 0.208338 0.188965 F\n0.401116 0.502374 0.929071 F\n0.333443 0.708338 0.311035 F\n0.346161 0.696917 0.809336 F\n0.333993 0.164247 0.318649 F\n0.376023 0.363715 0.814673 F\n0.400398 0.470521 0.443505 F\n0.445565 0.029346 0.435958 F\n0.554435 0.970654 0.564042 F\n0.599602 0.529479 0.556495 F\n0.623977 0.636285 0.185327 F\n0.666007 0.835753 0.681351 F\n0.653839 0.303083 0.190664 F\n0.666557 0.291662 0.688965 F\n0.598884 0.497626 0.070929 F\n0.833443 0.791662 0.811035 F\n0.670559 0.949976 0.060757 F\n0.833993 0.335753 0.818649 F\n0.829441 0.449976 0.439243 F\n0.900398 0.029479 0.943505 F\n0.901116 0.997626 0.429071 F\n0.945565 0.470654 0.935958 F\n0.846161 0.803083 0.309336 F\n0.876023 0.136285 0.314673 F\n",
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"elements": [
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"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 2.0028499905491013,
"density_atomic": 0.1196757926536519,
"volume": 1403.7926657916603,
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"formula_full": "Cu8 H96 N16 O16 F32",
"formula_reduced": "CuH12N2(OF2)2",
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"energy": -829.8022380200001,
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"updated_at": "2021-11-28T01:37:03.292000Z",
"spacegroup": 14
},
{
"id": "mp-755817",
"created_at": "2022-09-04T14:39:33.355476Z",
"structure_string": "Li8 Mn1 O6\n1.0\n5.400038 0.000001 0.000006\n-2.700013 1.558851 4.961979\n2.700017 -4.676551 0.000002\nLi Mn O\n8 1 6\ndirect\n0.097596 0.350884 0.489809 Li\n0.510195 0.649116 0.236521 Li\n0.236520 0.649114 0.902406 Li\n0.342011 0.026035 0.342012 Li\n0.657988 0.973967 0.657992 Li\n0.763479 0.350888 0.097597 Li\n0.489805 0.350885 0.763483 Li\n0.902403 0.649117 0.510194 Li\n0.000005 0.999988 0.999978 Mn\n0.229549 0.768147 0.628441 O\n0.371556 0.231856 0.089857 O\n0.089849 0.231849 0.770447 O\n0.910149 0.768154 0.229556 O\n0.628444 0.768146 0.910147 O\n0.770451 0.231854 0.371562 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 2.7359771813738782,
"density_atomic": 0.11970535155734097,
"volume": 125.30768094202318,
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"formula_full": "Li8 Mn1 O6",
"formula_reduced": "Li8MnO6",
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"energy": -85.30600316,
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},
{
"id": "mp-24638",
"created_at": "2022-09-04T14:42:26.217737Z",
"structure_string": "Mg3 P2 H16 O16\n1.0\n6.717054 5.083025 0.000000\n-6.717054 5.083025 0.000000\n0.000000 1.245393 4.525956\nMg P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.610496 0.389504 0.000000 Mg\n0.389504 0.610496 0.000000 Mg\n0.313500 0.313500 0.613919 P\n0.686500 0.686500 0.386081 P\n0.258972 0.820712 0.712217 H\n0.179288 0.741028 0.287783 H\n0.741028 0.179288 0.287783 H\n0.820712 0.258972 0.712217 H\n0.432764 0.820655 0.511014 H\n0.820655 0.432764 0.511014 H\n0.686522 0.934414 0.960836 H\n0.065586 0.313478 0.039164 H\n0.313478 0.065586 0.039164 H\n0.934414 0.686522 0.960836 H\n0.794057 0.955890 0.640371 H\n0.044110 0.205943 0.359629 H\n0.205943 0.044110 0.359629 H\n0.955890 0.794057 0.640371 H\n0.179345 0.567236 0.488986 H\n0.567236 0.179345 0.488986 H\n0.787467 0.013392 0.811236 O\n0.819388 0.375301 0.714393 O\n0.624699 0.180612 0.285607 O\n0.180612 0.624699 0.285607 O\n0.375301 0.819388 0.714393 O\n0.013392 0.787467 0.811236 O\n0.438540 0.245415 0.771749 O\n0.754585 0.561460 0.228251 O\n0.561460 0.754585 0.228251 O\n0.245415 0.438540 0.771749 O\n0.602413 0.602413 0.714080 O\n0.397587 0.397587 0.285920 O\n0.842085 0.842085 0.381028 O\n0.157915 0.157915 0.618972 O\n0.986608 0.212533 0.188764 O\n0.212533 0.986608 0.188764 O\n",
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"elements": [
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],
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"density": 2.186657267366598,
"density_atomic": 0.11971823775404446,
"volume": 309.0590096724843,
"volume_molar": 5.030261782145681,
"formula_full": "Mg3 P2 H16 O16",
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"energy": -219.02753834,
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"updated_at": "2021-11-28T01:35:49.227000Z",
"spacegroup": 12
},
{
"id": "mp-11000",
"created_at": "2022-09-04T14:41:02.751223Z",
"structure_string": "Ca2 B8 O14\n1.0\n4.235417 0.000000 0.000000\n0.000000 4.414726 0.000000\n0.000000 0.000000 10.721263\nCa B O\n2 8 14\ndirect\n0.586630 0.810395 0.500000 Ca\n0.086630 0.189605 0.000000 Ca\n0.615808 0.177538 0.749205 B\n0.115808 0.822462 0.750795 B\n0.591309 0.672963 0.879305 B\n0.091309 0.327037 0.620695 B\n0.091309 0.327037 0.379305 B\n0.591309 0.672963 0.120695 B\n0.115808 0.822462 0.249205 B\n0.615808 0.177538 0.250795 B\n0.167178 0.646626 0.361107 O\n0.667178 0.353374 0.861107 O\n0.167178 0.646626 0.638893 O\n0.753049 0.273447 0.366010 O\n0.753049 0.273447 0.633990 O\n0.253049 0.726553 0.866010 O\n0.701182 0.778339 0.000000 O\n0.201182 0.221661 0.500000 O\n0.757650 0.864724 0.776572 O\n0.257650 0.135276 0.723428 O\n0.257650 0.135276 0.276572 O\n0.757650 0.864724 0.223428 O\n0.253049 0.726553 0.133990 O\n0.667178 0.353374 0.138893 O\n",
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"density_atomic": 0.11971962899738349,
"volume": 200.46837933756484,
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"formula_full": "Ca2 B8 O14",
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"spacegroup": 31
},
{
"id": "mp-625621",
"created_at": "2022-09-04T14:41:24.134596Z",
"structure_string": "Ga4 H4 O8\n1.0\n0.000000 3.834512 4.888586\n3.564183 0.000000 4.888586\n3.564183 3.834512 0.000000\nGa H O\n4 4 8\ndirect\n0.808666 0.686300 0.083437 Ga\n0.421596 0.083437 0.686300 Ga\n0.166563 0.828404 0.441334 Ga\n0.563700 0.441334 0.828404 Ga\n0.176621 0.535078 0.260008 H\n0.714922 0.073379 0.221707 H\n0.989992 0.221707 0.073379 H\n0.028293 0.260008 0.535078 H\n0.757258 0.011855 0.746441 O\n0.484445 0.746441 0.011855 O\n0.238145 0.492742 0.765555 O\n0.503559 0.765555 0.492742 O\n0.008738 0.737016 0.256045 O\n0.512984 0.241262 0.251799 O\n0.993955 0.251799 0.241262 O\n0.998201 0.256045 0.737016 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.106483426887475,
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"volume": 133.623656290323,
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"formula_full": "Ga4 H4 O8",
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"updated_at": "2021-11-28T01:35:21.091000Z",
"spacegroup": 43
},
{
"id": "mp-1188011",
"created_at": "2022-09-04T14:48:15.136299Z",
"structure_string": "Zr1 Be1 O3\n1.0\n3.469162 0.000000 0.000000\n0.000000 3.469162 0.000000\n0.000000 0.000000 3.469162\nZr Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1175506",
"created_at": "2022-09-04T14:47:26.246378Z",
"structure_string": "Li9 Co7 O16\n1.0\n11.367971 0.000000 0.000000\n0.000000 4.954905 0.000000\n0.000000 1.700905 4.743148\nLi Co O\n9 7 16\ndirect\n0.251416 0.000000 0.500000 Li\n0.126259 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.873741 0.500000 0.500000 Li\n0.748584 0.000000 0.500000 Li\n0.616473 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.383527 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.375781 0.000000 0.000000 Co\n0.624219 0.000000 0.000000 Co\n0.254186 0.500000 0.000000 Co\n0.125381 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.874619 0.000000 0.000000 Co\n0.745814 0.500000 0.000000 Co\n0.249234 0.755870 0.218235 O\n0.126038 0.259755 0.212014 O\n0.000000 0.774944 0.231651 O\n0.873962 0.259755 0.212014 O\n0.750766 0.755870 0.218235 O\n0.636176 0.252866 0.218785 O\n0.500000 0.779812 0.230453 O\n0.363824 0.252866 0.218785 O\n0.249234 0.244130 0.781765 O\n0.126038 0.740245 0.787986 O\n0.000000 0.225056 0.768349 O\n0.873962 0.740245 0.787986 O\n0.750766 0.244130 0.781765 O\n0.636176 0.747134 0.781215 O\n0.500000 0.220188 0.769547 O\n0.363824 0.747134 0.781215 O\n",
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