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{
"id": "mp-532384",
"created_at": "2022-09-04T14:45:53.075672Z",
"structure_string": "Dy16 Ti16 O56\n1.0\n3.599645 6.284590 0.000000\n-3.599645 6.284590 0.000000\n0.000000 4.393090 23.365946\nDy Ti O\n16 16 56\ndirect\n0.866213 0.360600 0.870636 Dy\n0.500000 0.500000 0.000000 Dy\n0.360600 0.866213 0.870636 Dy\n0.133787 0.639400 0.129364 Dy\n0.859477 0.859477 0.886927 Dy\n0.639400 0.133787 0.129364 Dy\n0.874190 0.874190 0.375579 Dy\n0.000000 0.000000 0.500000 Dy\n0.375427 0.874963 0.375720 Dy\n0.743314 0.743314 0.250177 Dy\n0.140523 0.140523 0.113073 Dy\n0.874963 0.375427 0.375720 Dy\n0.624573 0.125037 0.624280 Dy\n0.256686 0.256686 0.749823 Dy\n0.125810 0.125810 0.624421 Dy\n0.125037 0.624573 0.624280 Dy\n0.372003 0.372003 0.868902 Ti\n0.627997 0.627997 0.131098 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.249538 0.763862 0.248467 Ti\n0.260134 0.260134 0.248850 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.763862 0.249538 0.248467 Ti\n0.377913 0.377913 0.373474 Ti\n0.500000 0.500000 0.500000 Ti\n0.750462 0.236138 0.751533 Ti\n0.236138 0.750462 0.751533 Ti\n0.622087 0.622087 0.626526 Ti\n0.739866 0.739866 0.751150 Ti\n0.506009 0.506009 0.904164 O\n0.740721 0.740721 0.973977 O\n0.115211 0.498841 0.917315 O\n0.117033 0.677202 0.015667 O\n0.498841 0.115211 0.917315 O\n0.777384 0.777384 0.158066 O\n0.677202 0.117033 0.015667 O\n0.015394 0.015394 0.918219 O\n0.945742 0.945742 0.270077 O\n0.249627 0.827105 0.168017 O\n0.322798 0.882967 0.984333 O\n0.984606 0.984606 0.081781 O\n0.882967 0.322798 0.984333 O\n0.827105 0.249627 0.168017 O\n0.501159 0.884789 0.082685 O\n0.348676 0.942984 0.268719 O\n0.030536 0.030536 0.405793 O\n0.259279 0.259279 0.026023 O\n0.273812 0.273812 0.160537 O\n0.884789 0.501159 0.082685 O\n0.942984 0.348676 0.268719 O\n0.499221 0.087107 0.417178 O\n0.254191 0.254191 0.331620 O\n0.563712 0.144826 0.232396 O\n0.189890 0.189890 0.519967 O\n0.144826 0.563712 0.232396 O\n0.281046 0.281046 0.655353 O\n0.660837 0.258787 0.331839 O\n0.600711 0.189065 0.520227 O\n0.493991 0.493991 0.095836 O\n0.087107 0.499221 0.417178 O\n0.258787 0.660837 0.331839 O\n0.497961 0.497961 0.417618 O\n0.570133 0.570133 0.223317 O\n0.189065 0.600711 0.520227 O\n0.429867 0.429867 0.776683 O\n0.810935 0.399289 0.479773 O\n0.502039 0.502039 0.582382 O\n0.741213 0.339163 0.668161 O\n0.855174 0.436288 0.767604 O\n0.399289 0.810935 0.479773 O\n0.912893 0.500779 0.582822 O\n0.339163 0.741213 0.668161 O\n0.718954 0.718954 0.344647 O\n0.500779 0.912893 0.582822 O\n0.436288 0.855174 0.767604 O\n0.810110 0.810110 0.480033 O\n0.745809 0.745809 0.668380 O\n0.726188 0.726188 0.839463 O\n0.057016 0.651324 0.731281 O\n0.969464 0.969464 0.594207 O\n0.172895 0.750373 0.831983 O\n0.651324 0.057016 0.731281 O\n0.750373 0.172895 0.831983 O\n0.054258 0.054258 0.729923 O\n0.222616 0.222616 0.841934 O\n",
"nsites": 88,
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],
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"volume": 1057.1825518921019,
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"formula_full": "Dy16 Ti16 O56",
"formula_reduced": "Dy2Ti2O7",
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"energy": -806.71194909,
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"updated_at": "2021-11-28T01:37:13.040000Z",
"spacegroup": 12
},
{
"id": "mp-865606",
"created_at": "2022-09-04T14:45:53.080973Z",
"structure_string": "Cs2 Ta2 Ge2 S10\n1.0\n7.062440 0.000000 0.000000\n1.957472 7.225573 0.000000\n2.067930 3.246562 8.729472\nCs Ta Ge S\n2 2 2 10\ndirect\n0.605308 0.351301 0.312321 Cs\n0.394692 0.648699 0.687679 Cs\n0.239753 0.028001 0.004256 Ta\n0.760247 0.971999 0.995744 Ta\n0.977191 0.702380 0.372371 Ge\n0.022809 0.297620 0.627629 Ge\n0.070034 0.760800 0.013609 S\n0.437995 0.216334 0.031058 S\n0.690753 0.861625 0.286269 S\n0.210795 0.880332 0.288992 S\n0.076849 0.390497 0.366420 S\n0.923151 0.609503 0.633580 S\n0.789205 0.119668 0.711008 S\n0.309247 0.138375 0.713731 S\n0.562005 0.783666 0.968942 S\n0.929966 0.239200 0.986391 S\n",
"nsites": 16,
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"density_atomic": 0.035917404198201386,
"volume": 445.4664906101767,
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"formula_full": "Cs2 Ta2 Ge2 S10",
"formula_reduced": "CsTaGeS5",
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"energy": -94.88588719,
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"updated_at": "2021-11-28T01:37:11.613000Z",
"spacegroup": 2
},
{
"id": "mp-1206644",
"created_at": "2022-09-04T14:45:53.083437Z",
"structure_string": "Ba2 Sc1 Nb1 O6\n1.0\n0.000000 4.167064 4.167064\n4.167064 0.000000 4.167064\n4.167064 4.167064 0.000000\nBa Sc Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Nb\n0.756275 0.243725 0.243725 O\n0.243725 0.756275 0.756275 O\n0.243725 0.756275 0.243725 O\n0.756275 0.243725 0.756275 O\n0.243725 0.243725 0.756275 O\n0.756275 0.756275 0.243725 O\n",
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"O"
],
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"density_atomic": 0.06910022992106932,
"volume": 144.7173187617847,
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"formula_full": "Ba2 Sc1 Nb1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -84.72857685,
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"updated_at": "2021-11-28T01:37:14.825000Z",
"spacegroup": 225
},
{
"id": "mp-675645",
"created_at": "2022-09-04T14:45:53.147431Z",
"structure_string": "Tb4 Pb2 S8\n1.0\n-4.275705 4.275705 4.254620\n4.275705 -4.275705 4.254620\n4.275705 4.275705 -4.254620\nTb Pb S\n4 2 8\ndirect\n0.125000 0.745643 0.120643 Tb\n0.254357 0.375000 0.379357 Tb\n0.625000 0.004357 0.879357 Tb\n0.995643 0.875000 0.620643 Tb\n0.500000 0.500000 0.000000 Pb\n0.750000 0.250000 0.500000 Pb\n0.013429 0.258535 0.901470 S\n0.741465 0.642935 0.754894 S\n0.361959 0.107065 0.598530 S\n0.236571 0.638041 0.745106 S\n0.892935 0.491465 0.254894 S\n0.888041 0.986571 0.245106 S\n0.357065 0.111959 0.098530 S\n0.508535 0.763429 0.401470 S\n",
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],
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"density": 6.973689847791734,
"density_atomic": 0.04499785374118093,
"volume": 311.12595015143006,
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"formula_full": "Tb4 Pb2 S8",
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},
{
"id": "mp-758151",
"created_at": "2022-09-04T14:45:53.059110Z",
"structure_string": "Li12 Ti4 P8 O32\n1.0\n18.027982 0.000000 0.000000\n0.000000 4.993912 0.000000\n0.000000 4.612486 6.333708\nLi Ti P O\n12 4 8 32\ndirect\n0.698840 0.379341 0.810648 Li\n0.877475 0.715028 0.503959 Li\n0.050802 0.965465 0.293295 Li\n0.377475 0.284972 0.996041 Li\n0.550802 0.034535 0.206705 Li\n0.198840 0.620659 0.689352 Li\n0.801160 0.379341 0.310648 Li\n0.449198 0.965465 0.793295 Li\n0.622525 0.715028 0.003959 Li\n0.949198 0.034535 0.706705 Li\n0.122525 0.284972 0.496041 Li\n0.301160 0.620659 0.189352 Li\n0.873167 0.193937 0.011396 Ti\n0.373167 0.806063 0.488604 Ti\n0.626833 0.193937 0.511396 Ti\n0.126833 0.806063 0.988604 Ti\n0.714571 0.896201 0.285819 P\n0.536354 0.502809 0.726267 P\n0.036354 0.497191 0.773733 P\n0.214571 0.103799 0.214181 P\n0.785429 0.896201 0.785819 P\n0.963646 0.502809 0.226267 P\n0.463646 0.497191 0.273733 P\n0.285429 0.103799 0.714181 P\n0.198813 0.823192 0.185015 O\n0.691721 0.553190 0.489805 O\n0.439744 0.799727 0.275749 O\n0.671865 0.971046 0.094883 O\n0.065846 0.168308 0.975827 O\n0.066206 0.542862 0.577561 O\n0.800456 0.869951 0.260423 O\n0.448939 0.495185 0.726577 O\n0.948939 0.504815 0.773423 O\n0.300456 0.130049 0.239577 O\n0.566206 0.457138 0.922439 O\n0.565846 0.831692 0.524173 O\n0.171865 0.028954 0.405117 O\n0.939744 0.200273 0.224251 O\n0.191721 0.446810 0.010195 O\n0.698813 0.176808 0.314985 O\n0.301187 0.823192 0.685015 O\n0.808279 0.553190 0.989805 O\n0.060256 0.799727 0.775749 O\n0.828135 0.971046 0.594883 O\n0.434154 0.168308 0.475827 O\n0.433794 0.542862 0.077561 O\n0.699544 0.869951 0.760423 O\n0.051061 0.495185 0.226577 O\n0.551061 0.504815 0.273423 O\n0.199544 0.130049 0.739577 O\n0.933794 0.457138 0.422439 O\n0.934154 0.831692 0.024173 O\n0.328135 0.028954 0.905117 O\n0.560256 0.200273 0.724251 O\n0.308279 0.446810 0.510195 O\n0.801187 0.176808 0.814985 O\n",
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],
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"volume": 570.2247170536805,
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"formula_full": "Li12 Ti4 P8 O32",
"formula_reduced": "Li3Ti(PO4)2",
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"energy": -413.63129475,
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{
"id": "mp-571637",
"created_at": "2022-09-04T14:45:53.062341Z",
"structure_string": "K24 Cd24 Te36\n1.0\n16.051397 0.000000 0.000000\n0.000000 13.497927 0.000000\n0.000000 1.142194 14.522745\nK Cd Te\n24 24 36\ndirect\n0.961341 0.142518 0.560648 K\n0.770281 0.733787 0.267993 K\n0.024577 0.642832 0.046457 K\n0.054917 0.980632 0.122588 K\n0.526492 0.474822 0.145234 K\n0.554917 0.019368 0.377412 K\n0.473508 0.525178 0.854766 K\n0.026492 0.525178 0.354766 K\n0.524577 0.357168 0.453543 K\n0.529618 0.247684 0.766834 K\n0.229719 0.266213 0.732007 K\n0.538659 0.142518 0.060648 K\n0.475423 0.642832 0.546457 K\n0.029618 0.752316 0.733166 K\n0.945083 0.019368 0.877412 K\n0.270281 0.266213 0.232007 K\n0.970382 0.247684 0.266834 K\n0.975423 0.357168 0.953543 K\n0.729719 0.733787 0.767993 K\n0.470382 0.752316 0.233166 K\n0.973508 0.474822 0.645234 K\n0.461341 0.857482 0.939352 K\n0.445083 0.980632 0.622588 K\n0.038659 0.857482 0.439352 K\n0.246274 0.681177 0.886525 Cd\n0.791308 0.631373 0.019336 Cd\n0.291308 0.368627 0.480664 Cd\n0.253726 0.681177 0.386525 Cd\n0.750225 0.177557 0.904537 Cd\n0.729844 0.442778 0.318682 Cd\n0.309447 0.137655 0.990876 Cd\n0.270156 0.557222 0.681318 Cd\n0.770156 0.442778 0.818682 Cd\n0.290707 0.008395 0.322831 Cd\n0.229844 0.557222 0.181318 Cd\n0.209293 0.008395 0.822831 Cd\n0.249775 0.822443 0.095463 Cd\n0.749775 0.177557 0.404537 Cd\n0.809447 0.862345 0.509124 Cd\n0.190553 0.137655 0.490876 Cd\n0.709293 0.991605 0.677169 Cd\n0.790707 0.991605 0.177169 Cd\n0.746274 0.318823 0.613475 Cd\n0.250225 0.822443 0.595463 Cd\n0.708692 0.631373 0.519336 Cd\n0.208692 0.368627 0.980664 Cd\n0.753726 0.318823 0.113475 Cd\n0.690553 0.862345 0.009124 Cd\n0.155085 0.509946 0.832499 Te\n0.122625 0.067497 0.325307 Te\n0.861530 0.262249 0.761505 Te\n0.888969 0.584724 0.862322 Te\n0.879462 0.670274 0.483067 Te\n0.139885 0.843920 0.932908 Te\n0.620538 0.670274 0.983067 Te\n0.111031 0.415276 0.137678 Te\n0.860115 0.156080 0.067092 Te\n0.634393 0.835430 0.560053 Te\n0.344915 0.509946 0.332499 Te\n0.638470 0.262249 0.261505 Te\n0.611031 0.584724 0.362322 Te\n0.347614 0.648135 0.050448 Te\n0.844915 0.490054 0.167501 Te\n0.365607 0.164570 0.439947 Te\n0.648773 0.013574 0.862652 Te\n0.655085 0.490054 0.667501 Te\n0.865607 0.835430 0.060053 Te\n0.361530 0.737751 0.738495 Te\n0.388969 0.415276 0.637678 Te\n0.152386 0.648135 0.550448 Te\n0.877375 0.932503 0.674693 Te\n0.622625 0.932503 0.174693 Te\n0.377375 0.067497 0.825307 Te\n0.360115 0.843920 0.432908 Te\n0.379462 0.329726 0.016933 Te\n0.120538 0.329726 0.516933 Te\n0.652386 0.351865 0.949552 Te\n0.351227 0.986426 0.137348 Te\n0.847614 0.351865 0.449552 Te\n0.639885 0.156080 0.567092 Te\n0.148773 0.986426 0.637348 Te\n0.134393 0.164570 0.939947 Te\n0.138470 0.737751 0.238495 Te\n0.851227 0.013574 0.362652 Te\n",
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],
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"formula_full": "K24 Cd24 Te36",
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"energy": -239.32810235,
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},
{
"id": "mp-557655",
"created_at": "2022-09-04T14:45:53.094935Z",
"structure_string": "Gd1 Tl1 S2\n1.0\n7.602698 -2.049942 0.000000\n7.602698 2.049942 0.000000\n7.049965 0.000000 3.507318\nGd Tl S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Tl\n0.732993 0.732993 0.732993 S\n0.267007 0.267007 0.267007 S\n",
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{
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