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{
"id": "mp-756406",
"created_at": "2022-09-04T14:48:29.677843Z",
"structure_string": "Li4 Zr4 O10\n1.0\n3.310059 4.555772 0.000000\n-3.310059 4.555772 0.000000\n0.000000 2.918808 7.025811\nLi Zr O\n4 4 10\ndirect\n0.781445 0.184859 0.500718 Li\n0.184859 0.781445 0.000718 Li\n0.815141 0.218555 0.999282 Li\n0.218555 0.815141 0.499282 Li\n0.223001 0.278887 0.620870 Zr\n0.278887 0.223001 0.120870 Zr\n0.721113 0.776999 0.879130 Zr\n0.776999 0.721113 0.379130 Zr\n0.000000 0.500000 0.000000 O\n0.929890 0.639272 0.628340 O\n0.639272 0.929890 0.128340 O\n0.938057 0.061943 0.750000 O\n0.500000 0.500000 0.500000 O\n0.061943 0.938057 0.250000 O\n0.500000 0.500000 0.000000 O\n0.360728 0.070110 0.871660 O\n0.070110 0.360728 0.371660 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-1224982",
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"structure_string": "Gd1 Tm1 Fe2 Ni8\n1.0\n3.931941 0.000000 0.000000\n0.000000 4.918930 0.000000\n0.000000 0.000000 8.516829\nGd Tm Fe Ni\n1 1 2 8\ndirect\n0.000000 0.500000 0.999928 Gd\n0.000000 0.000000 0.500172 Tm\n0.000000 0.500000 0.335182 Fe\n0.000000 0.000000 0.831615 Fe\n0.000000 0.000000 0.168362 Ni\n0.000000 0.500000 0.664640 Ni\n0.500000 0.500000 0.500276 Ni\n0.500000 0.000000 0.000251 Ni\n0.500000 0.753046 0.252479 Ni\n0.500000 0.248774 0.747349 Ni\n0.500000 0.246954 0.252479 Ni\n0.500000 0.751226 0.747349 Ni\n",
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],
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"formula_full": "Gd1 Tm1 Fe2 Ni8",
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{
"id": "mp-1247627",
"created_at": "2022-09-04T14:48:29.665641Z",
"structure_string": "Sr2 Ca6 Mn8 O23\n1.0\n7.793500 0.000000 0.000000\n0.000000 7.573374 0.000000\n0.000000 0.000000 7.641165\nSr Ca Mn O\n2 6 8 23\ndirect\n0.259048 0.258280 0.250000 Sr\n0.740952 0.258280 0.250000 Sr\n0.254242 0.263089 0.750000 Ca\n0.255601 0.749732 0.250000 Ca\n0.256560 0.734566 0.750000 Ca\n0.745758 0.263089 0.750000 Ca\n0.744399 0.749732 0.250000 Ca\n0.743440 0.734566 0.750000 Ca\n0.000000 0.993009 0.983901 Mn\n0.000000 0.993009 0.516099 Mn\n0.000000 0.503680 0.000361 Mn\n0.000000 0.503680 0.499639 Mn\n0.500000 0.000245 0.999934 Mn\n0.500000 0.000245 0.500066 Mn\n0.500000 0.505217 0.998082 Mn\n0.500000 0.505217 0.501918 Mn\n0.000000 0.924045 0.750000 O\n0.000000 0.447149 0.250000 O\n0.000000 0.557576 0.750000 O\n0.500000 0.947451 0.250000 O\n0.500000 0.056788 0.750000 O\n0.500000 0.549699 0.250000 O\n0.500000 0.455302 0.750000 O\n0.244075 0.998779 0.022501 O\n0.244075 0.998779 0.477499 O\n0.250082 0.508338 0.991892 O\n0.250082 0.508338 0.508108 O\n0.755925 0.998779 0.022501 O\n0.755925 0.998779 0.477499 O\n0.749918 0.508338 0.991892 O\n0.749918 0.508338 0.508108 O\n0.000000 0.247370 0.949172 O\n0.000000 0.247370 0.550828 O\n0.000000 0.753810 0.067081 O\n0.000000 0.753810 0.432919 O\n0.500000 0.253402 0.038272 O\n0.500000 0.253402 0.461728 O\n0.500000 0.754361 0.942816 O\n0.500000 0.754361 0.557184 O\n",
"nsites": 39,
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"elements": [
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],
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"formula_full": "Sr2 Ca6 Mn8 O23",
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"spacegroup": 25
},
{
"id": "mp-2347",
"created_at": "2022-09-04T14:48:29.661659Z",
"structure_string": "Ni2 As2\n1.0\n1.759517 -3.047573 0.000000\n1.759517 3.047573 0.000000\n0.000000 0.000000 5.684002\nNi As\n2 2\ndirect\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.000000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n",
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"volume_molar": 9.177464501068528,
"formula_full": "Ni2 As2",
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"energy": -20.66946509,
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"updated_at": "2021-11-28T01:39:43.143000Z",
"spacegroup": 194
},
{
"id": "mp-1025729",
"created_at": "2022-09-04T14:48:29.659989Z",
"structure_string": "Te4 Mo1 W2 Se2\n1.0\n1.739948 -3.013678 0.000000\n1.739948 3.013678 0.000000\n0.000000 0.000000 32.056908\nTe Mo W Se\n4 1 2 2\ndirect\n0.000000 0.000000 0.404541 Te\n0.333333 0.666667 0.520743 Te\n0.333333 0.666667 0.635919 Te\n0.000000 0.000000 0.289335 Te\n0.000000 0.000000 0.115665 Mo\n0.000000 0.000000 0.578380 W\n0.333333 0.666667 0.346960 W\n0.333333 0.666667 0.065058 Se\n0.333333 0.666667 0.166241 Se\n",
"nsites": 9,
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"elements": [
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"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.590977714187796,
"density_atomic": 0.026770579106001835,
"volume": 336.18996303229926,
"volume_molar": 22.495369771996696,
"formula_full": "Te4 Mo1 W2 Se2",
"formula_reduced": "Te4Mo(WSe)2",
"formula_anonymous": "AB2C2D4",
"energy": -61.22658203,
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"updated_at": "2021-11-28T01:39:54.373000Z",
"spacegroup": 156
},
{
"id": "mp-1211455",
"created_at": "2022-09-04T14:48:29.659517Z",
"structure_string": "K2 Gd2 Mo4 O16\n1.0\n5.260043 5.424421 0.000000\n-5.260043 5.424421 0.000000\n0.000000 5.175761 5.886931\nK Gd Mo O\n2 2 4 16\ndirect\n0.200196 0.799804 0.750000 K\n0.799804 0.200196 0.250000 K\n0.770622 0.229378 0.750000 Gd\n0.229378 0.770622 0.250000 Gd\n0.694254 0.697189 0.760753 Mo\n0.305746 0.302811 0.239247 Mo\n0.302811 0.305746 0.739247 Mo\n0.697189 0.694254 0.260753 Mo\n0.613706 0.767750 0.561885 O\n0.386294 0.232250 0.438115 O\n0.232250 0.386294 0.938115 O\n0.767750 0.613706 0.061885 O\n0.383413 0.069224 0.873226 O\n0.616587 0.930776 0.126774 O\n0.930776 0.616587 0.626774 O\n0.069224 0.383413 0.373226 O\n0.584172 0.367912 0.971964 O\n0.415828 0.632088 0.028036 O\n0.632088 0.415828 0.528036 O\n0.367912 0.584172 0.471964 O\n0.793724 0.951338 0.690650 O\n0.206276 0.048662 0.309350 O\n0.048662 0.206276 0.809350 O\n0.951338 0.793724 0.190650 O\n",
"nsites": 24,
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],
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"volume": 335.9399275878487,
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"formula_full": "K2 Gd2 Mo4 O16",
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"updated_at": "2021-11-28T01:39:46.062000Z",
"spacegroup": 15
},
{
"id": "mp-862894",
"created_at": "2022-09-04T14:48:29.651227Z",
"structure_string": "Ac1 Sb1 Au2\n1.0\n0.000000 3.724962 3.724962\n3.724962 0.000000 3.724962\n3.724962 3.724962 0.000000\nAc Sb Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Sb\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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},
{
"id": "mp-1246639",
"created_at": "2022-09-04T14:48:29.647109Z",
"structure_string": "Nb6 Pb6 N10\n1.0\n6.352991 -0.515037 0.285524\n-1.311630 7.846851 0.131540\n-1.627555 -2.840737 8.649471\nNb Pb N\n6 6 10\ndirect\n0.918095 0.301005 0.960744 Nb\n0.081905 0.698995 0.039256 Nb\n0.671197 0.984716 0.622186 Nb\n0.328803 0.015284 0.377814 Nb\n0.100599 0.924225 0.712799 Nb\n0.899401 0.075775 0.287201 Nb\n0.746798 0.454401 0.512031 Pb\n0.253202 0.545599 0.487969 Pb\n0.517855 0.792370 0.874603 Pb\n0.482145 0.207630 0.125397 Pb\n0.525839 0.650821 0.220961 Pb\n0.474161 0.349179 0.779039 Pb\n0.965626 0.129189 0.770137 N\n0.034374 0.870811 0.229863 N\n0.817541 0.787424 0.583420 N\n0.182459 0.212576 0.416580 N\n0.800308 0.518355 0.962940 N\n0.199692 0.481645 0.037060 N\n0.323158 0.949903 0.571037 N\n0.676842 0.050097 0.428963 N\n0.147306 0.817447 0.879432 N\n0.852694 0.182553 0.120568 N\n",
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},
{
"id": "mp-704417",
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"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 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O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
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"elements": [
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],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
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"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
"id": "mp-1522211",
"created_at": "2022-09-04T14:48:29.645891Z",
"structure_string": "Na1 Pr1 Mn1 W1 O6\n1.0\n-0.000000 -4.032044 -4.032044\n4.032044 0.000000 -4.032044\n4.032044 -4.032044 0.000000\nNa Pr Mn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.739722 0.260278 0.260278 O\n0.260278 0.739722 0.739722 O\n0.739722 0.260278 0.739722 O\n0.260278 0.739722 0.260278 O\n0.739722 0.739722 0.260278 O\n0.260278 0.260278 0.739722 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Mn-Na-O-Pr-W",
"density": 6.316233533516602,
"density_atomic": 0.07627710755234514,
"volume": 131.10093343717188,
"volume_molar": 7.895082749260396,
"formula_full": "Na1 Pr1 Mn1 W1 O6",
"formula_reduced": "NaPrMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.84405059,
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"updated_at": "2021-11-28T01:39:52.585000Z",
"spacegroup": 216
},
{
"id": "mp-568230",
"created_at": "2022-09-04T14:48:29.635695Z",
"structure_string": "Ti6 Cl18\n1.0\n3.052877 -5.287737 0.000000\n3.052877 5.287737 0.000000\n0.000000 0.000000 19.056974\nTi Cl\n6 18\ndirect\n0.000000 0.000000 0.165493 Ti\n0.000000 0.000000 0.834507 Ti\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.834485 Ti\n0.333333 0.666667 0.500000 Ti\n0.333333 0.666667 0.165515 Ti\n0.647048 0.999966 0.426117 Cl\n0.666724 0.980444 0.760691 Cl\n0.352918 0.352952 0.426117 Cl\n0.019556 0.333276 0.239309 Cl\n0.314741 0.981332 0.908176 Cl\n0.000034 0.352952 0.573883 Cl\n0.647048 0.647082 0.573883 Cl\n0.000034 0.647082 0.426117 Cl\n0.666724 0.686279 0.239309 Cl\n0.018668 0.333409 0.908176 Cl\n0.313721 0.333276 0.760691 Cl\n0.352918 0.999966 0.573883 Cl\n0.666591 0.685259 0.908176 Cl\n0.313721 0.980444 0.239309 Cl\n0.019556 0.686279 0.760691 Cl\n0.018668 0.685259 0.091824 Cl\n0.666591 0.981332 0.091824 Cl\n0.314741 0.333409 0.091824 Cl\n",
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"density": 2.4974387875818342,
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"volume": 615.266246425413,
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"formula_full": "Ti6 Cl18",
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"updated_at": "2021-11-28T01:39:54.021000Z",
"spacegroup": 149
},
{
"id": "mp-1077267",
"created_at": "2022-09-04T14:48:29.634043Z",
"structure_string": "Er2 Si4\n1.0\n-1.967918 1.967918 7.359558\n1.967918 -1.967918 7.359558\n1.967918 1.967918 -7.359558\nEr Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.167953 0.667953 0.500000 Si\n0.582047 0.582047 0.000000 Si\n0.332047 0.832047 0.500000 Si\n0.417953 0.417953 0.000000 Si\n",
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],
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"density": 6.508709057644425,
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"volume": 114.0054780032562,
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"formula_full": "Er2 Si4",
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"updated_at": "2021-11-28T01:39:49.874000Z",
"spacegroup": 141
}
]
}