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{
"id": "mp-853967",
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"structure_string": "Li4 Cu4 S4\n1.0\n0.000000 4.301726 5.518452\n4.274389 0.000000 5.518452\n4.274389 4.301726 0.000000\nLi Cu S\n4 4 4\ndirect\n0.639195 0.639195 0.360805 Li\n0.889195 0.889195 0.610805 Li\n0.360805 0.360805 0.639195 Li\n0.610805 0.610805 0.889195 Li\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.979619 0.520381 0.979619 S\n0.520381 0.979619 0.520381 S\n0.270381 0.729619 0.270381 S\n0.729619 0.270381 0.729619 S\n",
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{
"id": "mp-771129",
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"structure_string": "Li8 Ti6 Nb4 Ni6 O32\n1.0\n-2.983089 5.166489 0.000165\n0.000199 0.000427 9.796346\n8.982354 5.185583 -0.001397\nLi Ti Nb Ni O\n8 6 4 6 32\ndirect\n0.499994 0.903097 0.165633 Li\n0.999992 0.903121 0.665534 Li\n0.499987 0.985399 0.498373 Li\n0.999988 0.985338 0.998450 Li\n0.999989 0.495584 0.001242 Li\n0.499991 0.495557 0.501213 Li\n0.999991 0.408401 0.332393 Li\n0.499991 0.408422 0.832334 Li\n0.999985 0.733833 0.177822 Ti\n0.499987 0.733837 0.677800 Ti\n0.748504 0.220200 0.094773 Ti\n0.248493 0.220248 0.594784 Ti\n0.251476 0.220202 0.094776 Ti\n0.751469 0.220262 0.594789 Ti\n0.500010 0.500923 0.166685 Nb\n0.999994 0.500888 0.666721 Nb\n0.000014 0.987851 0.352174 Nb\n0.500013 0.987829 0.852183 Nb\n0.000000 0.209567 0.831487 Ni\n0.746744 0.708797 0.913165 Ni\n0.253272 0.708806 0.913173 Ni\n0.500000 0.209620 0.331482 Ni\n0.246746 0.708755 0.413180 Ni\n0.753262 0.708765 0.413182 Ni\n0.499987 0.333143 0.017947 O\n0.999984 0.333162 0.517953 O\n0.499964 0.106657 0.155039 O\n0.999988 0.106671 0.655055 O\n0.999986 0.305770 0.005035 O\n0.499985 0.305806 0.504994 O\n0.000016 0.797722 0.005404 O\n0.500014 0.797702 0.505411 O\n0.999992 0.101282 0.164188 O\n0.499991 0.101526 0.664217 O\n0.499987 0.583301 0.331707 O\n0.999946 0.583293 0.831726 O\n0.999982 0.608200 0.319364 O\n0.499981 0.608233 0.819418 O\n0.000588 0.849361 0.480563 O\n0.500553 0.849477 0.980641 O\n0.747191 0.589081 0.086158 O\n0.247211 0.589059 0.586173 O\n0.252764 0.589068 0.086160 O\n0.752758 0.589066 0.586171 O\n0.729277 0.337785 0.234308 O\n0.229265 0.337787 0.734309 O\n0.270697 0.337785 0.234307 O\n0.770707 0.337789 0.734310 O\n0.219352 0.849069 0.250629 O\n0.719276 0.849212 0.750510 O\n0.780579 0.849062 0.250660 O\n0.280703 0.849215 0.750540 O\n0.249233 0.093785 0.418433 O\n0.749253 0.093783 0.918440 O\n0.750754 0.093763 0.418439 O\n0.250734 0.093762 0.918445 O\n",
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"density": 4.324186396559396,
"density_atomic": 0.0923846147141309,
"volume": 606.1615364558575,
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"formula_full": "Li8 Ti6 Nb4 Ni6 O32",
"formula_reduced": "Li4Ti3Nb2Ni3O16",
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"total_magnetization": 2.6e-06,
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"updated_at": "2021-11-28T01:38:06.025000Z",
"spacegroup": 8
},
{
"id": "mp-8484",
"created_at": "2022-09-04T14:47:20.469992Z",
"structure_string": "Zn4 O8\n1.0\n4.957327 0.000000 0.000000\n0.000000 4.957327 0.000000\n0.000000 0.000000 4.957327\nZn O\n4 8\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.412583 0.087417 0.912583 O\n0.087417 0.912583 0.412583 O\n0.912583 0.412583 0.087417 O\n0.587417 0.587417 0.587417 O\n0.412583 0.412583 0.412583 O\n0.087417 0.587417 0.912583 O\n0.912583 0.087417 0.587417 O\n0.587417 0.912583 0.087417 O\n",
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"elements": [
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"formula_full": "Zn4 O8",
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{
"id": "mp-1097330",
"created_at": "2022-09-04T14:47:20.571978Z",
"structure_string": "Sr1 Tl2 In1\n1.0\n-6.577767 6.721689 10.026176\n6.577767 -6.721689 10.026176\n6.577767 6.721689 -10.026176\nSr Tl In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.273763 0.273763 Tl\n0.000000 0.726237 0.726237 Tl\n0.000000 0.500000 0.500000 In\n",
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"elements": [
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"density_atomic": 0.002255837312218072,
"volume": 1773.1775152113983,
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"formula_full": "Sr1 Tl2 In1",
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"formula_anonymous": "ABC2",
"energy": -4.87765456,
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"updated_at": "2021-11-28T01:38:02.851000Z",
"spacegroup": 71
},
{
"id": "mp-1032822",
"created_at": "2022-09-04T14:47:20.480333Z",
"structure_string": "Mg6 Mn1 Zn1 O8\n1.0\n8.603287 0.000000 0.000000\n0.000000 4.309237 0.000000\n0.000000 0.000000 4.309237\nMg Mn Zn O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251589 0.000000 0.500000 Mg\n0.748411 0.000000 0.500000 Mg\n0.251589 0.500000 0.000000 Mg\n0.748411 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Zn\n0.257475 0.000000 0.000000 O\n0.742525 0.000000 0.000000 O\n0.252454 0.500000 0.500000 O\n0.747546 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"chemical_system": "Mg-Mn-O-Zn",
"density": 4.097037765169997,
"density_atomic": 0.10015088963725892,
"volume": 159.7589403144708,
"volume_molar": 6.013067664013637,
"formula_full": "Mg6 Mn1 Zn1 O8",
"formula_reduced": "Mg6MnZnO8",
"formula_anonymous": "ABC6D8",
"energy": -103.28099582,
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"spacegroup": 123
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{
"id": "mp-1232352",
"created_at": "2022-09-04T14:47:20.483751Z",
"structure_string": "Dy4 Cr2 Fe2 O12\n1.0\n5.630883 0.000000 0.000000\n0.000000 5.311191 0.000000\n0.000000 5.316644 7.679667\nDy Cr Fe O\n4 2 2 12\ndirect\n0.567430 0.729635 0.750494 Dy\n0.432570 0.270365 0.249506 Dy\n0.067430 0.270365 0.749506 Dy\n0.932570 0.729635 0.250494 Dy\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.197435 0.747828 0.059216 O\n0.802565 0.252172 0.940784 O\n0.697435 0.252172 0.440784 O\n0.302565 0.747828 0.559216 O\n0.696900 0.634535 0.059236 O\n0.303100 0.365465 0.940764 O\n0.196900 0.365465 0.440764 O\n0.803100 0.634535 0.559236 O\n0.956664 0.865372 0.749472 O\n0.043336 0.134628 0.250528 O\n0.456664 0.134628 0.750528 O\n0.543336 0.865372 0.249472 O\n",
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"volume": 229.67345952802287,
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"formula_full": "Dy4 Cr2 Fe2 O12",
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"spacegroup": 14
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{
"id": "mp-697044",
"created_at": "2022-09-04T14:47:20.485821Z",
"structure_string": "Ba2 H6 Os1\n1.0\n0.000000 4.061848 4.061848\n4.061848 0.000000 4.061848\n4.061848 4.061848 0.000000\nBa H Os\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.785332 0.785332 0.214668 H\n0.214668 0.785332 0.214668 H\n0.785332 0.214668 0.214668 H\n0.214668 0.214668 0.785332 H\n0.785332 0.214668 0.785332 H\n0.214668 0.785332 0.785332 H\n0.000000 0.000000 0.000000 Os\n",
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{
"id": "mp-1094040",
"created_at": "2022-09-04T14:47:20.493507Z",
"structure_string": "Zn4 In4 O10\n1.0\n1.740340 -3.014357 0.000000\n1.740340 3.014357 0.000000\n0.000000 0.000000 23.197526\nZn In O\n4 4 10\ndirect\n0.333333 0.666667 0.556859 Zn\n0.666667 0.333333 0.056859 Zn\n0.666667 0.333333 0.817949 Zn\n0.333333 0.666667 0.317949 Zn\n0.000000 0.000000 0.687075 In\n0.000000 0.000000 0.187075 In\n0.333333 0.666667 0.938908 In\n0.666667 0.333333 0.438908 In\n0.666667 0.333333 0.534653 O\n0.333333 0.666667 0.034653 O\n0.333333 0.666667 0.643187 O\n0.666667 0.333333 0.143187 O\n0.666667 0.333333 0.732673 O\n0.333333 0.666667 0.232673 O\n0.333333 0.666667 0.843777 O\n0.666667 0.333333 0.343777 O\n0.666667 0.333333 0.942920 O\n0.333333 0.666667 0.442920 O\n",
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"formula_full": "Zn4 In4 O10",
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{
"id": "mp-1212851",
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"structure_string": "Dy3 Fe2 Si7\n1.0\n2.015806 -12.239179 0.000000\n2.015806 12.239179 0.000000\n0.000000 0.000000 4.087798\nDy Fe Si\n3 2 7\ndirect\n0.097703 0.902297 0.500000 Dy\n0.466828 0.533172 0.500000 Dy\n0.781896 0.218104 0.000000 Dy\n0.655363 0.344637 0.000000 Fe\n0.909946 0.090054 0.000000 Fe\n0.371364 0.628636 0.000000 Si\n0.562617 0.437383 0.000000 Si\n0.872092 0.127908 0.500000 Si\n0.002772 0.997228 0.000000 Si\n0.193663 0.806337 0.000000 Si\n0.289091 0.710909 0.500000 Si\n0.693365 0.306635 0.500000 Si\n",
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"formula_full": "Dy3 Fe2 Si7",
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{
"id": "mp-29823",
"created_at": "2022-09-04T14:47:20.508527Z",
"structure_string": "Cu28 P4 Se24\n1.0\n7.166237 0.000000 0.000000\n0.000000 10.122491 0.000000\n0.000000 0.000000 14.442563\nCu P Se\n28 4 24\ndirect\n0.459007 0.003849 0.232961 Cu\n0.540993 0.503849 0.767039 Cu\n0.040993 0.003849 0.732961 Cu\n0.959007 0.503849 0.267039 Cu\n0.414181 0.045001 0.767113 Cu\n0.585819 0.545001 0.232887 Cu\n0.085819 0.045001 0.267113 Cu\n0.914181 0.545001 0.732887 Cu\n0.778328 0.744856 0.287296 Cu\n0.221672 0.244856 0.712704 Cu\n0.721672 0.744856 0.787296 Cu\n0.278328 0.244856 0.212704 Cu\n0.073881 0.085382 0.959052 Cu\n0.926119 0.585382 0.040948 Cu\n0.426119 0.085382 0.459052 Cu\n0.573881 0.585382 0.540948 Cu\n0.939008 0.926207 0.555975 Cu\n0.060992 0.426207 0.444025 Cu\n0.560992 0.926207 0.055975 Cu\n0.439008 0.426207 0.944025 Cu\n0.019367 0.360608 0.850464 Cu\n0.980633 0.860608 0.149536 Cu\n0.480633 0.360608 0.350464 Cu\n0.519367 0.860608 0.649536 Cu\n0.813810 0.272249 0.378661 Cu\n0.186190 0.772249 0.621339 Cu\n0.686190 0.272249 0.878661 Cu\n0.313810 0.772249 0.121339 Cu\n0.752033 0.253232 0.125741 P\n0.247967 0.753232 0.874259 P\n0.747967 0.253232 0.625741 P\n0.252033 0.753232 0.374259 P\n0.751216 0.116247 0.003424 Se\n0.248784 0.616247 0.996576 Se\n0.748784 0.116247 0.503424 Se\n0.251216 0.616247 0.496576 Se\n0.254030 0.623655 0.248321 Se\n0.745970 0.123655 0.751679 Se\n0.245970 0.623655 0.748321 Se\n0.754030 0.123655 0.251679 Se\n0.508431 0.878340 0.372532 Se\n0.491569 0.378340 0.627468 Se\n0.991569 0.878340 0.872532 Se\n0.008431 0.378340 0.127468 Se\n0.509723 0.876195 0.880346 Se\n0.490277 0.376195 0.119654 Se\n0.990277 0.876195 0.380346 Se\n0.009723 0.376195 0.619654 Se\n0.715800 0.730680 0.122329 Se\n0.284200 0.230680 0.877671 Se\n0.784200 0.730680 0.622329 Se\n0.215800 0.230680 0.377671 Se\n0.733147 0.507499 0.389636 Se\n0.266853 0.007499 0.610364 Se\n0.766853 0.507499 0.889636 Se\n0.233147 0.007499 0.110364 Se\n",
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"volume": 1047.6659685596612,
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"formula_full": "Cu28 P4 Se24",
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"formula_anonymous": "AB6C7",
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{
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]
}