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{
"id": "mp-758617",
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.692560 0.000000 0.000000\n0.000000 5.692560 0.000000\n0.000000 0.000000 8.026787\nLi Co Si O\n4 4 4 16\ndirect\n0.000000 0.226395 0.000000 Li\n0.000000 0.773605 0.500000 Li\n0.226395 0.000000 0.250000 Li\n0.773605 0.000000 0.750000 Li\n0.228666 0.500000 0.250000 Co\n0.500000 0.228666 0.000000 Co\n0.500000 0.771334 0.500000 Co\n0.771334 0.500000 0.750000 Co\n0.256748 0.256748 0.625000 Si\n0.256748 0.743252 0.875000 Si\n0.743252 0.256748 0.375000 Si\n0.743252 0.743252 0.125000 Si\n0.985263 0.260108 0.261530 O\n0.985263 0.739892 0.238470 O\n0.260108 0.985263 0.988470 O\n0.260108 0.014737 0.511530 O\n0.259989 0.504755 0.999633 O\n0.259989 0.495245 0.500367 O\n0.504755 0.259989 0.250367 O\n0.504755 0.740011 0.249633 O\n0.495245 0.259989 0.749633 O\n0.495245 0.740011 0.750367 O\n0.740011 0.495245 0.499633 O\n0.740011 0.504755 0.000367 O\n0.739892 0.014737 0.488470 O\n0.739892 0.985263 0.011530 O\n0.014737 0.260108 0.738470 O\n0.014737 0.739892 0.761530 O\n",
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"formula_full": "Li4 Co4 Si4 O16",
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"spacegroup": 95
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{
"id": "mp-542281",
"created_at": "2022-09-04T14:43:54.169597Z",
"structure_string": "K2 Gd2 Te8\n1.0\n6.859354 0.000000 0.000000\n0.000000 6.859354 0.000000\n0.000000 0.000000 8.947984\nK Gd Te\n2 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Gd\n0.353495 0.853495 0.289299 Te\n0.146505 0.353495 0.289299 Te\n0.853495 0.646505 0.289299 Te\n0.353495 0.146505 0.710701 Te\n0.646505 0.853495 0.710701 Te\n0.646505 0.146505 0.289299 Te\n0.853495 0.353495 0.710701 Te\n0.146505 0.646505 0.710701 Te\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.57509450286952,
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"volume": 421.0092445245868,
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"formula_full": "K2 Gd2 Te8",
"formula_reduced": "KGdTe4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:18.604000Z",
"spacegroup": 125
},
{
"id": "mp-754595",
"created_at": "2022-09-04T14:43:38.858671Z",
"structure_string": "Li2 Ti3 Fe1 O8\n1.0\n5.071523 -2.992534 0.000000\n5.071523 2.992534 0.000000\n3.305730 0.000000 4.873167\nLi Ti Fe O\n2 3 1 8\ndirect\n0.879568 0.879568 0.879568 Li\n0.120432 0.120432 0.120432 Li\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Fe\n0.740333 0.740333 0.740333 O\n0.743590 0.743590 0.288834 O\n0.743590 0.288834 0.743590 O\n0.288834 0.743590 0.743590 O\n0.711166 0.256410 0.256410 O\n0.256410 0.711166 0.256410 O\n0.256410 0.256410 0.711166 O\n0.259667 0.259667 0.259667 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8317407971570177,
"density_atomic": 0.09464752299874105,
"volume": 147.91723603993546,
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"formula_full": "Li2 Ti3 Fe1 O8",
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"spacegroup": 166
},
{
"id": "mp-1183286",
"created_at": "2022-09-04T14:43:38.911113Z",
"structure_string": "Ba1 Dy1 O3\n1.0\n4.428139 0.000000 0.000000\n0.000000 4.428139 0.000000\n0.000000 0.000000 4.428139\nBa Dy O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Dy\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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"density": 6.651910634066194,
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"volume": 86.82878720439085,
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"formula_full": "Ba1 Dy1 O3",
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"updated_at": "2021-11-28T01:36:22.520000Z",
"spacegroup": 221
},
{
"id": "mp-1182678",
"created_at": "2022-09-04T14:43:38.937395Z",
"structure_string": "Mn16 O24\n1.0\n9.456131 0.000000 -3.343247\n-4.728066 8.189249 -3.343247\n0.000000 0.000000 10.029741\nMn O\n16 24\ndirect\n0.750000 0.868883 0.118883 Mn\n0.381117 0.250000 0.631117 Mn\n0.631117 0.381117 0.250000 Mn\n0.118883 0.750000 0.868883 Mn\n0.868883 0.118883 0.750000 Mn\n0.250000 0.631117 0.381117 Mn\n0.750000 0.365039 0.615039 Mn\n0.884961 0.250000 0.134961 Mn\n0.134961 0.884961 0.250000 Mn\n0.615039 0.750000 0.365039 Mn\n0.365039 0.615039 0.750000 Mn\n0.250000 0.134961 0.884961 Mn\n0.978245 0.500000 0.000000 Mn\n0.500000 0.000000 0.978245 Mn\n0.000000 0.978245 0.500000 Mn\n0.521755 0.521755 0.521755 Mn\n0.374443 0.439925 0.742279 O\n0.197646 0.632164 0.757721 O\n0.302355 0.060075 0.434518 O\n0.867836 0.065482 0.125557 O\n0.065482 0.125557 0.867836 O\n0.742279 0.374443 0.439925 O\n0.632164 0.757721 0.197646 O\n0.434518 0.302355 0.060075 O\n0.439925 0.742279 0.374443 O\n0.757721 0.197646 0.632164 O\n0.060075 0.434518 0.302355 O\n0.125557 0.867836 0.065482 O\n0.885409 0.269802 0.951556 O\n0.818247 0.933854 0.548444 O\n0.681753 0.230198 0.115607 O\n0.566146 0.384393 0.614591 O\n0.614591 0.566146 0.384393 O\n0.230198 0.115607 0.681753 O\n0.548444 0.818247 0.933854 O\n0.269802 0.951556 0.885409 O\n0.115607 0.681753 0.230198 O\n0.933854 0.548444 0.818247 O\n0.951556 0.885409 0.269802 O\n0.384393 0.614591 0.566146 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.7002453085368088,
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"volume": 776.6892150959226,
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"formula_full": "Mn16 O24",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -329.03152948,
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"updated_at": "2021-11-28T01:36:19.234000Z",
"spacegroup": 199
},
{
"id": "mp-849759",
"created_at": "2022-09-04T14:43:53.304216Z",
"structure_string": "Li8 Si16 Ni12 O48\n1.0\n7.481238 0.000000 0.000000\n0.000000 9.937669 0.000000\n0.000000 0.000000 13.325378\nLi Si Ni O\n8 16 12 48\ndirect\n0.043235 0.750000 0.144168 Li\n0.232831 0.750000 0.497287 Li\n0.267169 0.250000 0.997287 Li\n0.456765 0.250000 0.644168 Li\n0.543235 0.750000 0.355832 Li\n0.732831 0.750000 0.002713 Li\n0.767169 0.250000 0.502713 Li\n0.956765 0.250000 0.855832 Li\n0.183118 0.037031 0.617709 Si\n0.183118 0.462969 0.617709 Si\n0.220099 0.537355 0.335523 Si\n0.220099 0.962645 0.335523 Si\n0.279901 0.462645 0.835523 Si\n0.279901 0.037355 0.835523 Si\n0.316882 0.537031 0.117709 Si\n0.316882 0.962969 0.117709 Si\n0.683118 0.037031 0.882291 Si\n0.683118 0.462969 0.882291 Si\n0.720099 0.537355 0.164477 Si\n0.720099 0.962645 0.164477 Si\n0.779901 0.037355 0.664477 Si\n0.779901 0.462645 0.664477 Si\n0.816882 0.537031 0.382291 Si\n0.816882 0.962969 0.382291 Si\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.236413 0.750000 0.714616 Ni\n0.241278 0.750000 0.929005 Ni\n0.258722 0.250000 0.429005 Ni\n0.263587 0.250000 0.214616 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.736413 0.750000 0.785384 Ni\n0.741278 0.750000 0.570995 Ni\n0.758722 0.250000 0.070995 Ni\n0.763587 0.250000 0.285384 Ni\n0.027758 0.583150 0.385539 O\n0.027758 0.916850 0.385539 O\n0.124698 0.105202 0.903753 O\n0.124698 0.394798 0.903753 O\n0.213064 0.877095 0.611838 O\n0.213064 0.622905 0.611838 O\n0.208019 0.610527 0.024989 O\n0.208019 0.889473 0.024989 O\n0.237407 0.126229 0.323051 O\n0.237407 0.373771 0.323051 O\n0.225780 0.601782 0.220947 O\n0.225780 0.898218 0.220947 O\n0.274220 0.101782 0.720947 O\n0.274220 0.398218 0.720947 O\n0.262593 0.626229 0.823051 O\n0.262593 0.873771 0.823051 O\n0.291981 0.110527 0.524989 O\n0.291981 0.389473 0.524989 O\n0.286936 0.377095 0.111838 O\n0.286936 0.122905 0.111838 O\n0.375302 0.605202 0.403753 O\n0.375302 0.894798 0.403753 O\n0.472242 0.083150 0.885539 O\n0.472242 0.416850 0.885539 O\n0.527758 0.916850 0.114461 O\n0.527758 0.583150 0.114461 O\n0.624698 0.105202 0.596247 O\n0.624698 0.394798 0.596247 O\n0.713064 0.622905 0.888162 O\n0.713064 0.877095 0.888162 O\n0.708019 0.610527 0.475011 O\n0.708019 0.889473 0.475011 O\n0.737407 0.126229 0.176949 O\n0.737407 0.373771 0.176949 O\n0.725780 0.601782 0.279053 O\n0.725780 0.898218 0.279053 O\n0.774220 0.101782 0.779053 O\n0.774220 0.398218 0.779053 O\n0.762593 0.626229 0.676949 O\n0.762593 0.873771 0.676949 O\n0.791981 0.110527 0.975011 O\n0.791981 0.389473 0.975011 O\n0.786936 0.122905 0.388162 O\n0.786936 0.377095 0.388162 O\n0.875302 0.605202 0.096247 O\n0.875302 0.894798 0.096247 O\n0.972242 0.083150 0.614461 O\n0.972242 0.416850 0.614461 O\n",
"nsites": 84,
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"formula_full": "Li8 Si16 Ni12 O48",
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"energy": -615.4577527099999,
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},
{
"id": "mp-1180244",
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"structure_string": "Na2 Pt1 Cl6 O6\n1.0\n6.689567 0.000000 0.000000\n-2.413339 7.187375 0.000000\n-2.645643 -2.564443 7.073821\nNa Pt Cl O\n2 1 6 6\ndirect\n0.557041 0.242293 0.520685 Na\n0.442959 0.757707 0.479315 Na\n0.000000 0.000000 0.000000 Pt\n0.294137 0.873077 0.072200 Cl\n0.705863 0.126923 0.927800 Cl\n0.946091 0.904403 0.684094 Cl\n0.053909 0.095597 0.315906 Cl\n0.711355 0.687885 0.932995 Cl\n0.288645 0.312115 0.067005 Cl\n0.460974 0.953311 0.292262 O\n0.539026 0.046689 0.707738 O\n0.781207 0.527332 0.366899 O\n0.218793 0.472668 0.633101 O\n0.076802 0.449814 0.702629 O\n0.923198 0.550186 0.297371 O\n",
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{
"id": "mp-757664",
"created_at": "2022-09-04T14:43:54.817675Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n5.405404 0.000000 0.000000\n0.000000 6.043141 0.000000\n0.000000 0.738806 10.713703\nLi Co Si O\n8 4 4 16\ndirect\n0.316954 0.026999 0.829864 Li\n0.183046 0.026999 0.329864 Li\n0.179457 0.227774 0.575157 Li\n0.320543 0.227774 0.075157 Li\n0.679457 0.772226 0.924843 Li\n0.820543 0.772226 0.424843 Li\n0.816954 0.973001 0.670136 Li\n0.683046 0.973001 0.170136 Li\n0.172668 0.541146 0.833810 Co\n0.672668 0.458854 0.666190 Co\n0.327332 0.541146 0.333810 Co\n0.827332 0.458854 0.166190 Co\n0.814718 0.253366 0.912635 Si\n0.685282 0.253366 0.412635 Si\n0.314718 0.746634 0.587365 Si\n0.185282 0.746634 0.087365 Si\n0.685056 0.072572 0.828982 O\n0.814944 0.072572 0.328982 O\n0.121178 0.237303 0.921827 O\n0.378822 0.237303 0.421827 O\n0.812999 0.255322 0.551914 O\n0.290445 0.491496 0.664306 O\n0.687001 0.255322 0.051914 O\n0.209555 0.491496 0.164306 O\n0.790445 0.508504 0.835694 O\n0.312999 0.744678 0.948086 O\n0.709555 0.508504 0.335694 O\n0.187001 0.744678 0.448086 O\n0.621178 0.762697 0.578173 O\n0.878822 0.762697 0.078173 O\n0.185056 0.927428 0.671018 O\n0.314944 0.927428 0.171018 O\n",
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"formula_full": "Li8 Co4 Si4 O16",
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{
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},
{
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{
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{
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}