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{
"id": "mp-1186087",
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"structure_string": "Na3 Tc1\n1.0\n-2.360318 2.360318 4.748666\n2.360318 -2.360318 4.748666\n2.360318 2.360318 -4.748666\nNa Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "Na32 Ge16 Se40\n1.0\n12.208722 0.000000 0.000000\n0.000000 13.304119 0.000000\n0.000000 0.685648 14.332960\nNa Ge Se\n32 16 40\ndirect\n0.880772 0.094808 0.558916 Na\n0.590200 0.514030 0.231109 Na\n0.409800 0.485970 0.768891 Na\n0.089406 0.803145 0.145166 Na\n0.134467 0.612634 0.536931 Na\n0.090200 0.485970 0.268891 Na\n0.878988 0.911025 0.949036 Na\n0.839100 0.987502 0.231537 Na\n0.121012 0.088975 0.050964 Na\n0.589406 0.196855 0.354834 Na\n0.621012 0.911025 0.449036 Na\n0.660900 0.987502 0.731537 Na\n0.857109 0.706767 0.342988 Na\n0.119228 0.905192 0.441084 Na\n0.365533 0.612634 0.036931 Na\n0.909800 0.514030 0.731109 Na\n0.634467 0.387366 0.963069 Na\n0.642891 0.706767 0.842988 Na\n0.910594 0.196855 0.854834 Na\n0.160900 0.012498 0.768463 Na\n0.410594 0.803145 0.645166 Na\n0.865787 0.576486 0.071744 Na\n0.339100 0.012498 0.268463 Na\n0.865533 0.387366 0.463069 Na\n0.134213 0.423514 0.928256 Na\n0.378988 0.088975 0.550964 Na\n0.365787 0.423514 0.428256 Na\n0.619228 0.094808 0.058916 Na\n0.142891 0.293233 0.657012 Na\n0.634213 0.576486 0.571744 Na\n0.357109 0.293233 0.157012 Na\n0.380772 0.905192 0.941084 Na\n0.834746 0.777145 0.578345 Ge\n0.702214 0.323081 0.714187 Ge\n0.665254 0.777145 0.078345 Ge\n0.202214 0.676919 0.785813 Ge\n0.948063 0.827234 0.712163 Ge\n0.165254 0.222855 0.421655 Ge\n0.551937 0.827234 0.212163 Ge\n0.297786 0.676919 0.285813 Ge\n0.591215 0.277455 0.580289 Ge\n0.448063 0.172766 0.787837 Ge\n0.797786 0.323081 0.214187 Ge\n0.908785 0.277455 0.080289 Ge\n0.091215 0.722545 0.919711 Ge\n0.334746 0.222855 0.921655 Ge\n0.051937 0.172766 0.287837 Ge\n0.408785 0.722545 0.419711 Ge\n0.385985 0.606904 0.546195 Se\n0.631215 0.896188 0.953669 Se\n0.131215 0.103812 0.546331 Se\n0.357316 0.808054 0.167296 Se\n0.885837 0.298657 0.668024 Se\n0.868785 0.896188 0.453669 Se\n0.092261 0.289266 0.153810 Se\n0.614015 0.393096 0.453805 Se\n0.410578 0.005406 0.751422 Se\n0.592261 0.710734 0.346190 Se\n0.129377 0.890341 0.955245 Se\n0.385837 0.701343 0.831976 Se\n0.885985 0.393096 0.953805 Se\n0.589422 0.994594 0.248578 Se\n0.845273 0.787937 0.141443 Se\n0.114163 0.701343 0.331976 Se\n0.161184 0.515743 0.734297 Se\n0.907739 0.710734 0.846190 Se\n0.881045 0.612121 0.536999 Se\n0.338816 0.515743 0.234297 Se\n0.345273 0.212063 0.358557 Se\n0.857316 0.191946 0.332704 Se\n0.661184 0.484257 0.765703 Se\n0.089422 0.005406 0.251422 Se\n0.370623 0.890341 0.455245 Se\n0.154727 0.212063 0.858557 Se\n0.381045 0.387879 0.963001 Se\n0.642684 0.191946 0.832704 Se\n0.614163 0.298657 0.168024 Se\n0.870623 0.109659 0.044755 Se\n0.142684 0.808054 0.667296 Se\n0.618955 0.612121 0.036999 Se\n0.910578 0.994594 0.748578 Se\n0.118955 0.387879 0.463001 Se\n0.114015 0.606904 0.046195 Se\n0.407739 0.289266 0.653810 Se\n0.838816 0.484257 0.265703 Se\n0.368785 0.103812 0.046331 Se\n0.654727 0.787937 0.641443 Se\n0.629377 0.109659 0.544755 Se\n",
"nsites": 88,
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"volume": 2328.0495221897695,
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"formula_full": "Na32 Ge16 Se40",
"formula_reduced": "Na4Ge2Se5",
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"energy": -344.35963861,
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{
"id": "mp-1113284",
"created_at": "2022-09-04T14:43:11.430646Z",
"structure_string": "Na2 Li1 Tm1 Cl6\n1.0\n0.000000 5.095169 5.095169\n5.095169 0.000000 5.095169\n5.095169 5.095169 0.000000\nNa Li Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tm\n0.747116 0.252884 0.252884 Cl\n0.252884 0.252884 0.747116 Cl\n0.252884 0.747116 0.747116 Cl\n0.252884 0.747116 0.252884 Cl\n0.747116 0.252884 0.747116 Cl\n0.747116 0.747116 0.252884 Cl\n",
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"updated_at": "2021-11-28T01:36:18.430000Z",
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{
"id": "mp-1190145",
"created_at": "2022-09-04T14:46:15.817300Z",
"structure_string": "Na4 In4 Ge2 S12\n1.0\n3.976838 6.196155 0.000000\n-3.976838 6.196155 0.000000\n0.000000 3.983654 11.809319\nNa In Ge S\n4 4 2 12\ndirect\n0.906583 0.531862 0.342917 Na\n0.531862 0.906583 0.842917 Na\n0.073890 0.926438 0.500415 Na\n0.926438 0.073890 0.000415 Na\n0.613517 0.455718 0.693204 In\n0.455718 0.613517 0.193204 In\n0.287589 0.416929 0.997658 In\n0.416929 0.287589 0.497658 In\n0.067749 0.511712 0.748543 Ge\n0.511712 0.067749 0.248543 Ge\n0.738005 0.293325 0.523804 S\n0.293325 0.738005 0.023804 S\n0.606770 0.222198 0.878957 S\n0.222198 0.606770 0.378957 S\n0.252171 0.707052 0.699097 S\n0.707052 0.252171 0.199097 S\n0.215432 0.212163 0.692510 S\n0.212163 0.215432 0.192510 S\n0.791794 0.698128 0.666840 S\n0.698128 0.791794 0.166840 S\n0.968135 0.468558 0.936205 S\n0.468558 0.968135 0.436205 S\n",
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{
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"created_at": "2022-09-04T14:41:17.213445Z",
"structure_string": "K2 Ta1 Au1 F6\n1.0\n0.000000 5.095082 5.095082\n5.095082 0.000000 5.095082\n5.095082 5.095082 0.000000\nK Ta Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Au\n0.811132 0.188868 0.188868 F\n0.188868 0.188868 0.811132 F\n0.188868 0.811132 0.811132 F\n0.188868 0.811132 0.188868 F\n0.811132 0.188868 0.811132 F\n0.811132 0.811132 0.188868 F\n",
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{
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"structure_string": "Eu1 Cd2 In1\n1.0\n0.000000 3.754073 3.754073\n3.754073 0.000000 3.754073\n3.754073 3.754073 0.000000\nEu Cd In\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 In\n",
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{
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"structure_string": "Sm8 Mg4 S16\n1.0\n13.827694 0.000000 0.000000\n0.000000 8.107801 0.000000\n0.000000 0.000000 6.606503\nSm Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Sm\n0.500000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.231133 0.750000 0.998789 Sm\n0.768867 0.250000 0.001211 Sm\n0.268867 0.250000 0.498789 Sm\n0.731133 0.750000 0.501211 Sm\n0.093016 0.250000 0.922926 Mg\n0.906984 0.750000 0.077074 Mg\n0.406984 0.750000 0.422926 Mg\n0.593016 0.250000 0.577074 Mg\n0.167890 0.014280 0.746481 S\n0.832110 0.985720 0.253519 S\n0.332110 0.985720 0.246481 S\n0.667890 0.014280 0.753519 S\n0.667890 0.485720 0.753519 S\n0.332110 0.514280 0.246481 S\n0.832110 0.514280 0.253519 S\n0.167890 0.485720 0.746481 S\n0.067835 0.750000 0.244274 S\n0.932165 0.250000 0.755726 S\n0.432165 0.250000 0.744274 S\n0.567835 0.750000 0.255726 S\n0.092147 0.250000 0.287033 S\n0.907853 0.750000 0.712966 S\n0.407853 0.750000 0.787034 S\n0.592147 0.250000 0.212967 S\n",
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{
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"structure_string": "K2 Tb2 Ge2 S8\n1.0\n6.732678 0.000000 0.000000\n0.000000 6.559042 0.000000\n0.000000 2.610401 8.386043\nK Tb Ge S\n2 2 2 8\ndirect\n0.879866 0.730602 0.065993 K\n0.379866 0.269398 0.934006 K\n0.361716 0.227905 0.449690 Tb\n0.861716 0.772095 0.550310 Tb\n0.896952 0.225636 0.672367 Ge\n0.396952 0.774364 0.327633 Ge\n0.633106 0.025110 0.282106 S\n0.898868 0.430092 0.830832 S\n0.468963 0.565362 0.572033 S\n0.968963 0.434638 0.427967 S\n0.398868 0.569908 0.169168 S\n0.626259 0.020190 0.698353 S\n0.133106 0.974890 0.717894 S\n0.126259 0.979810 0.301647 S\n",
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{
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},
{
"id": "mp-1183302",
"created_at": "2022-09-04T14:44:18.592270Z",
"structure_string": "Ba4 Ga8 As8\n1.0\n9.939381 0.000000 0.000000\n0.000000 7.590162 0.000000\n0.000000 3.279405 7.011989\nBa Ga As\n4 8 8\ndirect\n0.591485 0.592739 0.719117 Ba\n0.091485 0.407261 0.780883 Ba\n0.408515 0.407261 0.280883 Ba\n0.908515 0.592739 0.219117 Ba\n0.991890 0.937482 0.739686 Ga\n0.491890 0.062518 0.760314 Ga\n0.008110 0.062518 0.260314 Ga\n0.508110 0.937482 0.239686 Ga\n0.294370 0.941402 0.624896 Ga\n0.794370 0.058598 0.875104 Ga\n0.705630 0.058598 0.375104 Ga\n0.205630 0.941402 0.124896 Ga\n0.688195 0.272489 0.553275 As\n0.188195 0.727511 0.946725 As\n0.311805 0.727511 0.446725 As\n0.811805 0.272489 0.053275 As\n0.884279 0.789333 0.533742 As\n0.384279 0.210667 0.966258 As\n0.115721 0.210667 0.466258 As\n0.615721 0.789333 0.033742 As\n",
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{
"id": "mp-510593",
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"structure_string": "Dy20 Co4 Sb8\n1.0\n7.912481 0.000000 0.000000\n0.000000 8.742097 0.000000\n0.000000 0.000000 12.236067\nDy Co Sb\n20 4 8\ndirect\n0.156169 0.750000 0.202593 Dy\n0.343831 0.750000 0.702593 Dy\n0.843831 0.250000 0.797407 Dy\n0.656169 0.250000 0.297407 Dy\n0.451942 0.750000 0.998379 Dy\n0.048058 0.750000 0.498379 Dy\n0.548058 0.250000 0.001621 Dy\n0.951942 0.250000 0.501621 Dy\n0.619356 0.750000 0.307180 Dy\n0.880644 0.750000 0.807180 Dy\n0.380644 0.250000 0.692820 Dy\n0.119356 0.250000 0.192820 Dy\n0.821086 0.536491 0.065196 Dy\n0.678914 0.963509 0.565196 Dy\n0.178914 0.036491 0.934804 Dy\n0.321086 0.463509 0.434804 Dy\n0.178914 0.463509 0.934804 Dy\n0.321086 0.036491 0.434804 Dy\n0.821086 0.963509 0.065196 Dy\n0.678914 0.536491 0.565196 Dy\n0.432491 0.750000 0.490891 Co\n0.067509 0.750000 0.990891 Co\n0.567509 0.250000 0.509109 Co\n0.932491 0.250000 0.009109 Co\n0.928783 0.509617 0.326691 Sb\n0.571217 0.990383 0.826691 Sb\n0.071217 0.009617 0.673309 Sb\n0.428783 0.490383 0.173309 Sb\n0.071217 0.490383 0.673309 Sb\n0.428783 0.009617 0.173309 Sb\n0.928783 0.990383 0.326691 Sb\n0.571217 0.509617 0.826691 Sb\n",
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{
"id": "mp-1208458",
"created_at": "2022-09-04T14:42:48.517615Z",
"structure_string": "Tb16 Mg4 Ni4\n1.0\n0.000000 6.821226 6.821226\n6.821226 0.000000 6.821226\n6.821226 6.821226 0.000000\nTb Mg Ni\n16 4 4\ndirect\n0.184266 0.815734 0.815734 Tb\n0.815734 0.184266 0.184266 Tb\n0.815734 0.184266 0.815734 Tb\n0.184266 0.815734 0.184266 Tb\n0.815734 0.815734 0.184266 Tb\n0.184266 0.184266 0.815734 Tb\n0.061941 0.438059 0.438059 Tb\n0.438059 0.061941 0.061941 Tb\n0.438059 0.061941 0.438059 Tb\n0.061941 0.438059 0.061941 Tb\n0.438059 0.438059 0.061941 Tb\n0.061941 0.061941 0.438059 Tb\n0.596070 0.596070 0.596070 Tb\n0.596070 0.596070 0.211789 Tb\n0.596070 0.211789 0.596070 Tb\n0.211789 0.596070 0.596070 Tb\n0.830279 0.830279 0.830279 Mg\n0.830279 0.830279 0.509163 Mg\n0.830279 0.509163 0.830279 Mg\n0.509163 0.830279 0.830279 Mg\n0.391462 0.391462 0.391462 Ni\n0.391462 0.391462 0.825615 Ni\n0.391462 0.825615 0.391462 Ni\n0.825615 0.391462 0.391462 Ni\n",
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}
]
}