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{
"id": "mp-1211725",
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"structure_string": "K2 Rb1 Nd1 V2 O8\n1.0\n3.076137 -5.328026 0.000000\n3.076137 5.328026 0.000000\n0.000000 0.000000 7.969118\nK Rb Nd V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.703607 K\n0.666667 0.333333 0.296393 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.248694 V\n0.666667 0.333333 0.751306 V\n0.333333 0.666667 0.037671 O\n0.666667 0.333333 0.962329 O\n0.177625 0.822375 0.325186 O\n0.822375 0.177625 0.674814 O\n0.177625 0.355250 0.325186 O\n0.822375 0.644750 0.674814 O\n0.644750 0.822375 0.325186 O\n0.355250 0.177625 0.674814 O\n",
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"formula_full": "K2 Rb1 Nd1 V2 O8",
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{
"id": "mp-1250606",
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"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n10.475195 0.000000 -2.383305\n0.244125 3.163461 8.270363\n0.244125 -3.163461 8.270363\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.826287 0.495647 0.577940 Ca\n0.673713 0.922060 0.004353 Ca\n0.173713 0.504353 0.422060 Ca\n0.326287 0.077940 0.995647 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.542981 0.379840 0.239447 H\n0.957019 0.260553 0.120160 H\n0.457019 0.620160 0.760553 H\n0.042981 0.739447 0.879840 H\n0.819842 0.911292 0.483053 H\n0.680158 0.016947 0.588708 H\n0.180158 0.088708 0.516947 H\n0.319842 0.983053 0.411292 H\n0.372894 0.794736 0.937631 H\n0.127106 0.562369 0.705264 H\n0.627106 0.205264 0.062369 H\n0.872894 0.437631 0.294736 H\n0.905030 0.739266 0.707852 H\n0.594970 0.792148 0.760734 H\n0.094970 0.260734 0.292148 H\n0.405030 0.207852 0.239266 H\n0.985697 0.713445 0.936474 H\n0.514303 0.563526 0.786555 H\n0.014303 0.286555 0.063526 H\n0.485697 0.436474 0.213446 H\n0.750000 0.235109 0.264891 Cl\n0.250000 0.764891 0.735109 Cl\n0.640314 0.616379 0.368254 O\n0.859686 0.131746 0.883621 O\n0.359686 0.383621 0.631746 O\n0.140314 0.868254 0.116379 O\n0.430667 0.844787 0.997558 O\n0.069333 0.502442 0.655213 O\n0.569333 0.155213 0.002442 O\n0.930667 0.497558 0.344787 O\n0.386354 0.684561 0.233241 O\n0.113646 0.266759 0.815439 O\n0.613646 0.315439 0.766759 O\n0.886354 0.733241 0.184561 O\n0.855637 0.761519 0.589460 O\n0.644363 0.910540 0.738481 O\n0.144363 0.238481 0.410540 O\n0.355637 0.089460 0.261519 O\n",
"nsites": 44,
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"density_atomic": 0.07973822677729292,
"volume": 551.8055991248841,
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"formula_full": "Ca4 Al2 H20 Cl2 O16",
"formula_reduced": "Ca2AlH10ClO8",
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"energy": -231.34653277,
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"updated_at": "2021-11-28T01:38:16.293000Z",
"spacegroup": 15
},
{
"id": "mp-1518239",
"created_at": "2022-09-04T14:47:30.337495Z",
"structure_string": "Ba1 Na1 Eu1 W1 O6\n1.0\n-0.000000 -4.260994 -4.260994\n4.260994 0.000000 -4.260994\n4.260994 -4.260994 -0.000000\nBa Na Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.729806 0.270194 0.270194 O\n0.270194 0.729806 0.729806 O\n0.729806 0.270194 0.729806 O\n0.270194 0.729806 0.270194 O\n0.729806 0.729806 0.270194 O\n0.270194 0.270194 0.729806 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.354684422081255,
"density_atomic": 0.06463045841908517,
"volume": 154.7258095425644,
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"formula_full": "Ba1 Na1 Eu1 W1 O6",
"formula_reduced": "BaNaEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.96427291,
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"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 216
},
{
"id": "mp-1177718",
"created_at": "2022-09-04T14:47:30.300476Z",
"structure_string": "Li6 Fe4 P4 C4 O28\n1.0\n6.455081 0.000000 0.000000\n0.000000 9.438438 0.000000\n0.000000 4.791541 9.077054\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.505272 0.111104 0.558203 Li\n0.494728 0.111104 0.058203 Li\n0.207645 0.715309 0.769003 Li\n0.792355 0.715309 0.269003 Li\n0.001409 0.900651 0.929354 Li\n0.998591 0.900651 0.429354 Li\n0.000502 0.329413 0.933776 Fe\n0.999498 0.329413 0.433776 Fe\n0.503056 0.667038 0.567110 Fe\n0.496944 0.667038 0.067110 Fe\n0.496534 0.422367 0.927818 P\n0.503466 0.422367 0.427818 P\n0.998422 0.579013 0.573852 P\n0.001578 0.579013 0.073852 P\n0.011846 0.037978 0.626758 C\n0.988154 0.037978 0.126758 C\n0.498655 0.957747 0.872389 C\n0.501345 0.957747 0.372389 C\n0.996377 0.071158 0.988573 O\n0.003623 0.071158 0.488573 O\n0.499941 0.094374 0.763865 O\n0.000395 0.161350 0.650848 O\n0.500059 0.094374 0.263865 O\n0.999605 0.161350 0.150848 O\n0.312599 0.307089 0.951908 O\n0.688383 0.319124 0.941396 O\n0.311617 0.319124 0.441396 O\n0.687401 0.307089 0.451908 O\n0.002517 0.426465 0.721108 O\n0.501162 0.475292 0.549581 O\n0.997483 0.426465 0.221108 O\n0.498838 0.475292 0.049581 O\n0.009939 0.536403 0.944357 O\n0.474346 0.578427 0.779501 O\n0.990061 0.536403 0.444357 O\n0.525654 0.578427 0.279501 O\n0.811638 0.691883 0.554514 O\n0.184771 0.692463 0.558312 O\n0.188362 0.691883 0.054514 O\n0.815229 0.692463 0.058312 O\n0.487947 0.830376 0.851555 O\n0.031314 0.897730 0.733907 O\n0.512053 0.830376 0.351555 O\n0.968686 0.897730 0.233907 O\n0.491860 0.926136 0.510485 O\n0.508140 0.926136 0.010485 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 2.6571718300636546,
"density_atomic": 0.08317850090452887,
"volume": 553.0275191277872,
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"formula_full": "Li6 Fe4 P4 C4 O28",
"formula_reduced": "Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -342.53970731,
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"spacegroup": 7
},
{
"id": "mp-1198442",
"created_at": "2022-09-04T14:47:30.296032Z",
"structure_string": "Cu8 P4 C8 S4 O52\n1.0\n6.875010 0.000000 0.000000\n0.000000 13.202326 0.000000\n0.000000 9.128905 13.753263\nCu P C S O\n8 4 8 4 52\ndirect\n0.948872 0.997011 0.252508 Cu\n0.551128 0.997011 0.752508 Cu\n0.051128 0.002989 0.747492 Cu\n0.448872 0.002989 0.247492 Cu\n0.303037 0.195605 0.746831 Cu\n0.196963 0.195605 0.246831 Cu\n0.696963 0.804395 0.253169 Cu\n0.803037 0.804395 0.753169 Cu\n0.701596 0.049537 0.088382 P\n0.798404 0.049537 0.588382 P\n0.298404 0.950463 0.911618 P\n0.201596 0.950463 0.411618 P\n0.728422 0.137013 0.962842 C\n0.771578 0.137013 0.462842 C\n0.271578 0.862987 0.037158 C\n0.228422 0.862987 0.537158 C\n0.766829 0.188095 0.876491 C\n0.733171 0.188095 0.376491 C\n0.233171 0.811905 0.123509 C\n0.266829 0.811905 0.623509 C\n0.799337 0.251507 0.753907 S\n0.700663 0.251507 0.253907 S\n0.200663 0.748493 0.246093 S\n0.299337 0.748493 0.746093 S\n0.512013 0.089261 0.114659 O\n0.987987 0.089261 0.614659 O\n0.487987 0.910739 0.885341 O\n0.012013 0.910739 0.385341 O\n0.693680 0.915998 0.117573 O\n0.806320 0.915998 0.617573 O\n0.306320 0.084002 0.882427 O\n0.193680 0.084002 0.382427 O\n0.890581 0.082333 0.121091 O\n0.609419 0.082333 0.621091 O\n0.109419 0.917667 0.878909 O\n0.390581 0.917667 0.378909 O\n0.975168 0.192676 0.747865 O\n0.524832 0.192676 0.247865 O\n0.024832 0.807324 0.252135 O\n0.475168 0.807324 0.752135 O\n0.812838 0.381068 0.708183 O\n0.687162 0.381068 0.208183 O\n0.187162 0.618932 0.291817 O\n0.312838 0.618932 0.791817 O\n0.628015 0.208975 0.727330 O\n0.871985 0.208975 0.227330 O\n0.371985 0.791025 0.272670 O\n0.128015 0.791025 0.772670 O\n0.197248 0.077173 0.217406 O\n0.302752 0.077173 0.717406 O\n0.802752 0.922827 0.782594 O\n0.697248 0.922827 0.282594 O\n0.287107 0.364743 0.633113 O\n0.212893 0.364743 0.133113 O\n0.712893 0.635257 0.366887 O\n0.787107 0.635257 0.866887 O\n0.289248 0.361150 0.712153 O\n0.210752 0.361150 0.212153 O\n0.710752 0.638850 0.287847 O\n0.789248 0.638850 0.787847 O\n0.966683 0.433851 0.870314 O\n0.533317 0.433851 0.370314 O\n0.033317 0.566149 0.129686 O\n0.466683 0.566149 0.629686 O\n0.382980 0.367096 0.985751 O\n0.117020 0.367096 0.485751 O\n0.617020 0.632904 0.014249 O\n0.882980 0.632904 0.514249 O\n0.935128 0.411711 0.951540 O\n0.564872 0.411711 0.451540 O\n0.064872 0.588289 0.048460 O\n0.435128 0.588289 0.548460 O\n0.651519 0.674996 0.062995 O\n0.848481 0.674996 0.562995 O\n0.348481 0.325004 0.937005 O\n0.151519 0.325004 0.437005 O\n",
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],
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"density": 2.246159268649368,
"density_atomic": 0.06088131967218693,
"volume": 1248.3303648675655,
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"formula_full": "Cu8 P4 C8 S4 O52",
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"energy": -444.52957284,
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"spacegroup": 14
},
{
"id": "mp-1209544",
"created_at": "2022-09-04T14:47:30.465869Z",
"structure_string": "Rb6 Li4 Ga2 Mo8 O32\n1.0\n-6.181915 6.181915 6.175719\n6.181915 -6.181915 6.175719\n6.181915 6.181915 -6.175719\nRb Li Ga Mo O\n6 4 2 8 32\ndirect\n0.762542 0.375000 0.887542 Rb\n0.487458 0.875000 0.112458 Rb\n0.125000 0.237458 0.612458 Rb\n0.625000 0.512542 0.387542 Rb\n0.000000 0.000000 0.000000 Rb\n0.250000 0.750000 0.500000 Rb\n0.249256 0.375000 0.374256 Li\n0.000744 0.875000 0.625744 Li\n0.125000 0.750744 0.125744 Li\n0.625000 0.999256 0.874256 Li\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.377999 0.125617 0.446606 Mo\n0.679011 0.931393 0.553394 Mo\n0.068607 0.622001 0.747618 Mo\n0.872001 0.818607 0.247618 Mo\n0.874383 0.320989 0.252382 Mo\n0.570989 0.624383 0.752382 Mo\n0.181393 0.429011 0.053394 Mo\n0.375617 0.127999 0.946606 Mo\n0.248271 0.375660 0.192091 O\n0.183569 0.056180 0.807909 O\n0.943820 0.751729 0.127389 O\n0.001729 0.693820 0.627389 O\n0.624340 0.816431 0.872611 O\n0.066431 0.374340 0.372611 O\n0.306180 0.933569 0.307909 O\n0.625660 0.998271 0.692091 O\n0.257890 0.196810 0.377327 O\n0.819483 0.880563 0.622673 O\n0.119437 0.742110 0.938920 O\n0.992110 0.869437 0.438920 O\n0.803190 0.180517 0.061080 O\n0.430517 0.553190 0.561080 O\n0.130563 0.569483 0.122673 O\n0.446810 0.007890 0.877327 O\n0.516711 0.764894 0.390719 O\n0.374174 0.125992 0.609281 O\n0.874008 0.483289 0.248182 O\n0.733289 0.624008 0.748182 O\n0.235106 0.625826 0.751818 O\n0.875826 0.985106 0.251818 O\n0.375992 0.124174 0.109281 O\n0.014894 0.266711 0.890719 O\n0.581887 0.254521 0.505810 O\n0.748712 0.076077 0.494190 O\n0.923923 0.418113 0.672634 O\n0.668113 0.673923 0.172634 O\n0.745479 0.251288 0.327366 O\n0.501288 0.495479 0.827366 O\n0.326077 0.498712 0.994190 O\n0.504521 0.331887 0.005810 O\n",
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"formula_full": "Rb6 Li4 Ga2 Mo8 O32",
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"energy": -378.21091144,
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"spacegroup": 122
},
{
"id": "mp-1228161",
"created_at": "2022-09-04T14:47:30.393958Z",
"structure_string": "Ba6 Ca3 Cu6 Hg3 O19\n1.0\n2.727882 8.221796 0.000000\n-2.727882 8.221796 0.000000\n0.000000 5.489732 12.893836\nBa Ca Cu Hg O\n6 3 6 3 19\ndirect\n0.569205 0.569205 0.792407 Ba\n0.906611 0.906611 0.780692 Ba\n0.239613 0.239613 0.780450 Ba\n0.760387 0.760387 0.219550 Ba\n0.093389 0.093389 0.219308 Ba\n0.430795 0.430795 0.207593 Ba\n0.666143 0.666143 0.501659 Ca\n0.000000 0.000000 0.500000 Ca\n0.333857 0.333857 0.498341 Ca\n0.792027 0.792027 0.622467 Cu\n0.125481 0.125481 0.623688 Cu\n0.459629 0.459629 0.622461 Cu\n0.874519 0.874519 0.376312 Cu\n0.207973 0.207973 0.377533 Cu\n0.540371 0.540371 0.377539 Cu\n0.000000 0.000000 0.000000 Hg\n0.338193 0.338193 0.000011 Hg\n0.661807 0.661807 0.999989 Hg\n0.962373 0.458616 0.621066 O\n0.290612 0.793990 0.621002 O\n0.625656 0.125994 0.622273 O\n0.458616 0.962373 0.621066 O\n0.793990 0.290612 0.621002 O\n0.125994 0.625656 0.622273 O\n0.037627 0.541384 0.378934 O\n0.374344 0.874006 0.377727 O\n0.709388 0.206010 0.378998 O\n0.541384 0.037627 0.378934 O\n0.874006 0.374344 0.377727 O\n0.206010 0.709388 0.378998 O\n0.723179 0.723179 0.841591 O\n0.053247 0.053247 0.840315 O\n0.382444 0.382444 0.841623 O\n0.946753 0.946753 0.159685 O\n0.276821 0.276821 0.158409 O\n0.617556 0.617556 0.158377 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ba6 Ca3 Cu6 Hg3 O19",
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