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{
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{
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{
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"structure_string": "Sr2 Cu4 Ge2 Se8\n1.0\n3.309936 -5.423774 0.000000\n3.309936 5.423774 0.000000\n0.000000 0.000000 10.890297\nSr Cu Ge Se\n2 4 2 8\ndirect\n0.012568 0.012568 0.500000 Sr\n0.012568 0.012568 0.000000 Sr\n0.631533 0.191291 0.629822 Cu\n0.191291 0.631533 0.370178 Cu\n0.191291 0.631533 0.129822 Cu\n0.631533 0.191291 0.870178 Cu\n0.263641 0.558580 0.750000 Ge\n0.558580 0.263641 0.250000 Ge\n0.302407 0.197255 0.750000 Se\n0.197255 0.302407 0.250000 Se\n0.010736 0.520701 0.575833 Se\n0.520701 0.010736 0.424167 Se\n0.010736 0.520701 0.924167 Se\n0.520701 0.010736 0.075833 Se\n0.873589 0.664274 0.250000 Se\n0.664274 0.873589 0.750000 Se\n",
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"spacegroup": 40
},
{
"id": "mp-753181",
"created_at": "2022-09-04T14:46:03.203645Z",
"structure_string": "Sr2 Cu4 O6\n1.0\n3.727659 0.000000 0.000000\n0.000000 4.071311 0.000000\n0.000000 0.000000 10.912035\nSr Cu O\n2 4 6\ndirect\n0.366593 0.000000 0.000000 Sr\n0.633407 0.500000 0.500000 Sr\n0.895177 0.500000 0.164997 Cu\n0.895177 0.500000 0.835003 Cu\n0.104823 0.000000 0.335003 Cu\n0.104823 0.000000 0.664997 Cu\n0.915112 0.000000 0.173446 O\n0.915112 0.000000 0.826554 O\n0.084888 0.500000 0.326554 O\n0.084888 0.500000 0.673446 O\n0.729596 0.500000 0.000000 O\n0.270404 0.000000 0.500000 O\n",
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"volume": 165.60605277650365,
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"formula_full": "Sr2 Cu4 O6",
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},
{
"id": "mp-5938",
"created_at": "2022-09-04T14:44:13.333600Z",
"structure_string": "Sr1 Cu2 O3\n1.0\n1.987480 -5.791010 0.000000\n1.987480 5.791010 0.000000\n0.000000 0.000000 3.559786\nSr Cu O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Sr\n0.665078 0.334922 0.000000 Cu\n0.334922 0.665078 0.000000 Cu\n0.170232 0.829768 0.000000 O\n0.829768 0.170232 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 81.94283179709053,
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"formula_full": "Sr1 Cu2 O3",
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"spacegroup": 65
},
{
"id": "mp-3255",
"created_at": "2022-09-04T14:45:22.536327Z",
"structure_string": "Sr2 Cu4 O6\n1.0\n3.563351 0.000000 0.000000\n0.000000 3.974834 0.000000\n0.000000 0.000000 11.572332\nSr Cu O\n2 4 6\ndirect\n0.483142 0.500000 0.500000 Sr\n0.516858 0.000000 0.000000 Sr\n0.012440 0.500000 0.834987 Cu\n0.987560 0.000000 0.665013 Cu\n0.012440 0.500000 0.165013 Cu\n0.987560 0.000000 0.334987 Cu\n0.967668 0.000000 0.500000 O\n0.032332 0.500000 0.000000 O\n0.991097 0.500000 0.329774 O\n0.991097 0.500000 0.670226 O\n0.008903 0.000000 0.829774 O\n0.008903 0.000000 0.170226 O\n",
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"density_atomic": 0.07321208270615806,
"volume": 163.90737097540114,
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"formula_full": "Sr2 Cu4 O6",
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"updated_at": "2021-11-28T01:37:03.401000Z",
"spacegroup": 59
},
{
"id": "mp-1245497",
"created_at": "2022-09-04T14:39:33.559466Z",
"structure_string": "Sr3 Cu6 Pb3 S12\n1.0\n6.436765 0.000000 0.000000\n-3.218383 5.574402 0.000000\n0.000000 0.000000 15.730157\nSr Cu Pb S\n3 6 3 12\ndirect\n0.000000 0.567184 0.833333 Sr\n0.567184 0.000000 0.166667 Sr\n0.432816 0.432816 0.500000 Sr\n0.926930 0.555326 0.078787 Cu\n0.371605 0.444674 0.254547 Cu\n0.073070 0.628395 0.587880 Cu\n0.628395 0.073070 0.412120 Cu\n0.444674 0.371605 0.745453 Cu\n0.555326 0.926930 0.921213 Cu\n0.703072 0.000000 0.666667 Pb\n0.000000 0.703072 0.333333 Pb\n0.296928 0.296928 0.000000 Pb\n0.629178 0.764045 0.341911 S\n0.235955 0.865133 0.008578 S\n0.134867 0.370822 0.675245 S\n0.865133 0.235955 0.991422 S\n0.370822 0.134867 0.324755 S\n0.764045 0.629178 0.658089 S\n0.947899 0.420298 0.458905 S\n0.579702 0.527601 0.125572 S\n0.420298 0.947899 0.541095 S\n0.527601 0.579702 0.874428 S\n0.052101 0.472399 0.207762 S\n0.472399 0.052101 0.792238 S\n",
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],
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"density": 4.855901183383803,
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"volume": 564.4155831314702,
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"formula_full": "Sr3 Cu6 Pb3 S12",
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},
{
"id": "mp-582585",
"created_at": "2022-09-04T14:39:13.629053Z",
"structure_string": "Sr8 Cu16 P16 O64\n1.0\n8.055970 0.000000 0.000000\n0.000000 10.548931 0.000000\n0.000000 0.000000 15.551337\nSr Cu P O\n8 16 16 64\ndirect\n0.972137 0.913870 0.124003 Sr\n0.472137 0.086130 0.624003 Sr\n0.027863 0.586130 0.624003 Sr\n0.527863 0.913870 0.375997 Sr\n0.527863 0.413870 0.124003 Sr\n0.972137 0.413870 0.375997 Sr\n0.027863 0.086130 0.875997 Sr\n0.472137 0.586130 0.875997 Sr\n0.082422 0.050628 0.327378 Cu\n0.917578 0.949372 0.672622 Cu\n0.906098 0.290155 0.076690 Cu\n0.082422 0.550628 0.172622 Cu\n0.917578 0.449372 0.827378 Cu\n0.593902 0.790155 0.076690 Cu\n0.093902 0.709845 0.923310 Cu\n0.406098 0.209845 0.923310 Cu\n0.406098 0.709845 0.576690 Cu\n0.593902 0.290155 0.423310 Cu\n0.417578 0.550628 0.327378 Cu\n0.417578 0.050628 0.172622 Cu\n0.582422 0.449372 0.672622 Cu\n0.582422 0.949372 0.827378 Cu\n0.093902 0.209845 0.576690 Cu\n0.906098 0.790155 0.423310 Cu\n0.250000 0.327816 0.750000 P\n0.750000 0.704276 0.750000 P\n0.795403 0.569687 0.006645 P\n0.250000 0.827816 0.750000 P\n0.204597 0.930313 0.506645 P\n0.295403 0.930313 0.993355 P\n0.250000 0.295724 0.250000 P\n0.704597 0.069687 0.006645 P\n0.750000 0.204276 0.750000 P\n0.750000 0.672184 0.250000 P\n0.204597 0.430313 0.993355 P\n0.704597 0.569687 0.493355 P\n0.750000 0.172184 0.250000 P\n0.795403 0.069687 0.493355 P\n0.250000 0.795724 0.250000 P\n0.295403 0.430313 0.506645 P\n0.653462 0.473855 0.421232 O\n0.767826 0.502814 0.919175 O\n0.086294 0.815083 0.503927 O\n0.913706 0.684917 0.003927 O\n0.591535 0.088506 0.257895 O\n0.267826 0.997186 0.080825 O\n0.758781 0.758042 0.168666 O\n0.615012 0.115011 0.468215 O\n0.741219 0.758042 0.331334 O\n0.241219 0.741958 0.668666 O\n0.903731 0.620425 0.773762 O\n0.758781 0.258042 0.331334 O\n0.096269 0.879575 0.273762 O\n0.096269 0.379575 0.226238 O\n0.908465 0.588506 0.257895 O\n0.653462 0.973855 0.078768 O\n0.741219 0.258042 0.168666 O\n0.308582 0.718795 0.329341 O\n0.191418 0.718795 0.170659 O\n0.258781 0.241958 0.668666 O\n0.115012 0.384989 0.531785 O\n0.403731 0.879575 0.226238 O\n0.091535 0.911494 0.757895 O\n0.232174 0.497186 0.080825 O\n0.591535 0.588506 0.242105 O\n0.153462 0.526145 0.921232 O\n0.732174 0.002814 0.919175 O\n0.091535 0.411494 0.742105 O\n0.884988 0.615011 0.468215 O\n0.913706 0.184917 0.496073 O\n0.086294 0.315083 0.996073 O\n0.258781 0.741958 0.831334 O\n0.241219 0.241958 0.831334 O\n0.413706 0.315083 0.503927 O\n0.267826 0.497186 0.419175 O\n0.408465 0.411494 0.757895 O\n0.403731 0.379575 0.273762 O\n0.767826 0.002814 0.580825 O\n0.808582 0.781205 0.670659 O\n0.808582 0.281205 0.829341 O\n0.903731 0.120425 0.726238 O\n0.346538 0.026145 0.921232 O\n0.596269 0.620425 0.726238 O\n0.384988 0.884989 0.531785 O\n0.586294 0.184917 0.003927 O\n0.191418 0.218795 0.329341 O\n0.408465 0.911494 0.742105 O\n0.586294 0.684917 0.496073 O\n0.384988 0.384989 0.968215 O\n0.846538 0.973855 0.421232 O\n0.732174 0.502814 0.580825 O\n0.232174 0.997186 0.419175 O\n0.908465 0.088506 0.242105 O\n0.413706 0.815083 0.996073 O\n0.153462 0.026145 0.578768 O\n0.308582 0.218795 0.170659 O\n0.115012 0.884989 0.968215 O\n0.691418 0.281205 0.670659 O\n0.615012 0.615011 0.031785 O\n0.846538 0.473855 0.078768 O\n0.596269 0.120425 0.773762 O\n0.346538 0.526145 0.578768 O\n0.884988 0.115011 0.031785 O\n0.691418 0.781205 0.829341 O\n",
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"density_atomic": 0.07869358210457228,
"volume": 1321.5817252009087,
"volume_molar": 7.6526453605803,
"formula_full": "Sr8 Cu16 P16 O64",
"formula_reduced": "SrCu2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -728.7812885899999,
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"spacegroup": 56
},
{
"id": "mp-1193551",
"created_at": "2022-09-04T14:41:37.248679Z",
"structure_string": "Sr2 Cu4 Se4 Cl4 O12\n1.0\n7.315438 0.000000 0.000000\n0.000000 7.258361 0.000000\n0.000000 0.861697 8.127632\nSr Cu Se Cl O\n2 4 4 4 12\ndirect\n0.028981 0.374017 0.069788 Sr\n0.528981 0.625983 0.930212 Sr\n0.033263 0.863988 0.902590 Cu\n0.533263 0.136012 0.097410 Cu\n0.014291 0.197310 0.589677 Cu\n0.514291 0.802690 0.410323 Cu\n0.679574 0.371226 0.383288 Se\n0.179574 0.628774 0.616712 Se\n0.385681 0.146599 0.785375 Se\n0.885681 0.853401 0.214625 Se\n0.778526 0.375849 0.785057 Cl\n0.278526 0.624151 0.214943 Cl\n0.315651 0.054586 0.373916 Cl\n0.815651 0.945414 0.626084 Cl\n0.160321 0.063333 0.768128 O\n0.660321 0.936667 0.231872 O\n0.650368 0.356711 0.170615 O\n0.150368 0.643289 0.829385 O\n0.364744 0.292902 0.946364 O\n0.864744 0.707098 0.053636 O\n0.702448 0.606953 0.385099 O\n0.202448 0.393047 0.614901 O\n0.911063 0.311456 0.383774 O\n0.411063 0.688544 0.616226 O\n0.968587 0.031220 0.073551 O\n0.468587 0.968780 0.926449 O\n",
"nsites": 26,
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],
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"density": 4.151980481634082,
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"spacegroup": 4
},
{
"id": "mp-1104488",
"created_at": "2022-09-04T14:47:10.347324Z",
"structure_string": "Sr2 Cu8 Sn4\n1.0\n-4.104990 4.104990 3.916972\n4.104990 -4.104990 3.916972\n4.104990 4.104990 -3.916972\nSr Cu Sn\n2 8 4\ndirect\n0.750000 0.750000 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.474565 0.974565 0.771131 Cu\n0.203434 0.703434 0.228869 Cu\n0.703434 0.474565 0.500000 Cu\n0.974565 0.203434 0.500000 Cu\n0.525435 0.025435 0.228869 Cu\n0.796566 0.296566 0.771131 Cu\n0.296566 0.525435 0.500000 Cu\n0.025435 0.796566 0.500000 Cu\n0.160624 0.660624 0.821248 Sn\n0.839376 0.339376 0.178752 Sn\n0.339376 0.160624 0.500000 Sn\n0.660624 0.839376 0.500000 Sn\n",
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"formula_full": "Sr2 Cu8 Sn4",
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{
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"structure_string": "Sr3 Cu6 Sn3 S12\n1.0\n3.173291 -5.496302 0.000000\n3.173291 5.496302 0.000000\n0.000000 0.000000 15.591788\nSr Cu Sn S\n3 6 3 12\ndirect\n0.562144 0.000000 0.833333 Sr\n0.000000 0.562144 0.166667 Sr\n0.437856 0.437856 0.500000 Sr\n0.436505 0.363840 0.254545 Cu\n0.563495 0.927335 0.078788 Cu\n0.363840 0.436505 0.745455 Cu\n0.636160 0.072665 0.587878 Cu\n0.927335 0.563495 0.921212 Cu\n0.072665 0.636160 0.412122 Cu\n0.704893 0.000000 0.333333 Sn\n0.295107 0.295107 0.000000 Sn\n0.000000 0.704893 0.666667 Sn\n0.763817 0.646680 0.337993 S\n0.882863 0.236183 0.004659 S\n0.353320 0.117137 0.671326 S\n0.117137 0.353320 0.328674 S\n0.236183 0.882863 0.995341 S\n0.646680 0.763817 0.662007 S\n0.954786 0.440973 0.546119 S\n0.486187 0.045214 0.212785 S\n0.045214 0.486187 0.787215 S\n0.440973 0.954786 0.453881 S\n0.513813 0.559027 0.120548 S\n0.559027 0.513813 0.879452 S\n",
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"updated_at": "2021-11-28T01:37:55.890000Z",
"spacegroup": 152
},
{
"id": "mp-17322",
"created_at": "2022-09-04T14:39:37.088215Z",
"structure_string": "Sr3 Cu6 Sn3 S12\n1.0\n3.173533 -5.496720 0.000000\n3.173533 5.496720 0.000000\n0.000000 0.000000 15.589482\nSr Cu Sn S\n3 6 3 12\ndirect\n0.000000 0.562989 0.833333 Sr\n0.562989 0.000000 0.166667 Sr\n0.437011 0.437011 0.500000 Sr\n0.927357 0.562928 0.078897 Cu\n0.364429 0.437072 0.254437 Cu\n0.072643 0.635571 0.587770 Cu\n0.635571 0.072643 0.412230 Cu\n0.437072 0.364429 0.745563 Cu\n0.562928 0.927357 0.921103 Cu\n0.704981 0.000000 0.666667 Sn\n0.000000 0.704981 0.333333 Sn\n0.295019 0.295019 0.000000 Sn\n0.646892 0.764133 0.338003 S\n0.235867 0.882759 0.004670 S\n0.117241 0.353108 0.671337 S\n0.882759 0.235867 0.995330 S\n0.353108 0.117241 0.328663 S\n0.764133 0.646892 0.661997 S\n0.955122 0.440778 0.454019 S\n0.559222 0.514344 0.120686 S\n0.440778 0.955122 0.545981 S\n0.514344 0.559222 0.879314 S\n0.044878 0.485656 0.212648 S\n0.485656 0.044878 0.787352 S\n",
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"volume": 543.8865436735617,
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"formula_full": "Sr3 Cu6 Sn3 S12",
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"updated_at": "2021-11-28T01:34:27.919000Z",
"spacegroup": 154
},
{
"id": "mp-556868",
"created_at": "2022-09-04T14:42:28.869465Z",
"structure_string": "Sr2 Cu4 Te4 Cl4 O12\n1.0\n7.374379 0.000000 0.000000\n0.000000 7.303038 0.000000\n0.000000 0.982839 8.325775\nSr Cu Te Cl O\n2 4 4 4 12\ndirect\n0.953727 0.374345 0.559872 Sr\n0.453727 0.625655 0.440128 Sr\n0.943705 0.180723 0.084957 Cu\n0.461716 0.139421 0.586777 Cu\n0.443705 0.819277 0.915043 Cu\n0.961716 0.860579 0.413223 Cu\n0.595819 0.368693 0.884784 Te\n0.321079 0.148502 0.267177 Te\n0.095819 0.631307 0.115216 Te\n0.821079 0.851498 0.732823 Te\n0.203895 0.600518 0.731607 Cl\n0.728208 0.952550 0.116322 Cl\n0.228208 0.047450 0.883678 Cl\n0.703895 0.399482 0.268393 Cl\n0.401629 0.962196 0.435271 O\n0.293597 0.297869 0.442218 O\n0.082979 0.038009 0.256922 O\n0.901629 0.037804 0.564729 O\n0.578677 0.359122 0.657945 O\n0.846692 0.308441 0.884976 O\n0.630665 0.629289 0.875976 O\n0.582979 0.961991 0.743078 O\n0.346692 0.691559 0.115024 O\n0.078677 0.640878 0.342055 O\n0.130665 0.370711 0.124024 O\n0.793597 0.702131 0.557782 O\n",
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"elements": [
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],
"chemical_system": "Cl-Cu-O-Sr-Te",
"density": 4.716700320974561,
"density_atomic": 0.057985534317535274,
"volume": 448.3876936896208,
"volume_molar": 10.38559156327177,
"formula_full": "Sr2 Cu4 Te4 Cl4 O12",
"formula_reduced": "SrCu2Te2(ClO3)2",
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"updated_at": "2021-11-28T01:35:48.368000Z",
"spacegroup": 4
}
]
}