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{
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"results": [
{
"id": "mp-1233129",
"created_at": "2022-09-04T14:41:26.748279Z",
"structure_string": "Sr4 Ca1 Y2 Ru2 O12\n1.0\n5.826149 0.038635 0.038637\n0.046590 6.137071 0.231054\n0.093736 0.316648 8.541141\nSr Ca Y Ru O\n4 1 2 2 12\ndirect\n0.470972 0.360666 0.155215 Sr\n0.002099 0.932512 0.214932 Sr\n0.018010 0.000131 0.756146 Sr\n0.482073 0.543816 0.755978 Sr\n0.494016 0.660923 0.368368 Ca\n0.509058 0.075478 0.523989 Y\n0.986156 0.481943 0.988870 Y\n0.501219 0.965024 0.998830 Ru\n0.004462 0.549717 0.512661 Ru\n0.914462 0.545936 0.743529 O\n0.579198 0.974137 0.772315 O\n0.121181 0.540136 0.282945 O\n0.427224 0.994461 0.249768 O\n0.800562 0.821639 0.472205 O\n0.772981 0.177490 0.019866 O\n0.221209 0.300672 0.567541 O\n0.239579 0.754197 0.969849 O\n0.270270 0.227275 0.949524 O\n0.264874 0.769724 0.559404 O\n0.699104 0.697639 0.069761 O\n0.721292 0.366068 0.466742 O\n",
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"formula_full": "Sr4 Ca1 Y2 Ru2 O12",
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{
"id": "mp-1103139",
"created_at": "2022-09-04T14:41:26.750310Z",
"structure_string": "Ca8 Hg4\n1.0\n5.130327 0.000000 0.000000\n0.000000 7.441457 0.000000\n0.000000 0.000000 9.918677\nCa Hg\n8 4\ndirect\n0.250000 0.029430 0.811353 Ca\n0.250000 0.529430 0.688647 Ca\n0.750000 0.970570 0.188647 Ca\n0.750000 0.470570 0.311353 Ca\n0.250000 0.159169 0.432105 Ca\n0.250000 0.659169 0.067895 Ca\n0.750000 0.840831 0.567895 Ca\n0.750000 0.340831 0.932105 Ca\n0.250000 0.731122 0.386150 Hg\n0.250000 0.231122 0.113850 Hg\n0.750000 0.268878 0.613850 Hg\n0.750000 0.768878 0.886150 Hg\n",
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"elements": [
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"density": 4.924542551370496,
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"volume": 378.6664007294999,
"volume_molar": 19.003186385630126,
"formula_full": "Ca8 Hg4",
"formula_reduced": "Ca2Hg",
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"updated_at": "2021-11-28T01:35:22.647000Z",
"spacegroup": 62
},
{
"id": "mp-1111966",
"created_at": "2022-09-04T14:41:26.660758Z",
"structure_string": "Cs2 Rb1 Nb1 F6\n1.0\n0.000000 4.805403 4.805403\n4.805403 0.000000 4.805403\n4.805403 4.805403 0.000000\nCs Rb Nb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.780009 0.219991 0.219991 F\n0.219991 0.219991 0.780009 F\n0.219991 0.780009 0.780009 F\n0.219991 0.780009 0.219991 F\n0.780009 0.219991 0.780009 F\n0.780009 0.780009 0.219991 F\n",
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"elements": [
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"density": 4.176384051988375,
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"volume_molar": 13.365042483134646,
"formula_full": "Cs2 Rb1 Nb1 F6",
"formula_reduced": "Cs2RbNbF6",
"formula_anonymous": "ABC2D6",
"energy": -54.28184413,
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"spacegroup": 225
},
{
"id": "mp-1080245",
"created_at": "2022-09-04T14:41:26.662504Z",
"structure_string": "K8 Mn16 O32\n1.0\n10.840247 0.000000 0.000000\n0.000000 10.840247 0.000000\n0.000000 0.000000 5.906398\nK Mn O\n8 16 32\ndirect\n0.524762 0.875736 0.389434 K\n0.375736 0.975238 0.889434 K\n0.024762 0.375736 0.110566 K\n0.875736 0.475238 0.610566 K\n0.475238 0.124264 0.389434 K\n0.624264 0.024762 0.889434 K\n0.124264 0.524762 0.610566 K\n0.975238 0.624264 0.110566 K\n0.351332 0.658541 0.371916 Mn\n0.351933 0.664597 0.878272 Mn\n0.835403 0.851933 0.378272 Mn\n0.841459 0.851332 0.871916 Mn\n0.158541 0.148668 0.871916 Mn\n0.164597 0.148067 0.378272 Mn\n0.648067 0.335403 0.878272 Mn\n0.648668 0.341459 0.371916 Mn\n0.851933 0.164597 0.621728 Mn\n0.851332 0.158541 0.128084 Mn\n0.341459 0.351332 0.628084 Mn\n0.335403 0.351933 0.121728 Mn\n0.658541 0.648668 0.628084 Mn\n0.664597 0.648067 0.121728 Mn\n0.148067 0.835403 0.621728 Mn\n0.148668 0.841459 0.128084 Mn\n0.654493 0.450703 0.628039 O\n0.671058 0.460613 0.119931 O\n0.039387 0.171058 0.619931 O\n0.049297 0.154493 0.128039 O\n0.960613 0.828942 0.619931 O\n0.950703 0.845507 0.128039 O\n0.345507 0.549297 0.628039 O\n0.328942 0.539387 0.119931 O\n0.154493 0.950703 0.871961 O\n0.171058 0.960613 0.380069 O\n0.539387 0.671058 0.880069 O\n0.549297 0.654493 0.371961 O\n0.450703 0.345507 0.371961 O\n0.460613 0.328942 0.880069 O\n0.828942 0.039387 0.380069 O\n0.845507 0.049297 0.871961 O\n0.851715 0.280762 0.370747 O\n0.839006 0.288898 0.871709 O\n0.219238 0.351715 0.870747 O\n0.211102 0.339006 0.371709 O\n0.160994 0.711102 0.871709 O\n0.148285 0.719238 0.370747 O\n0.788898 0.660994 0.371709 O\n0.780762 0.648285 0.870747 O\n0.339006 0.788898 0.628291 O\n0.351715 0.780762 0.129253 O\n0.719238 0.851715 0.629253 O\n0.711102 0.839006 0.128291 O\n0.660994 0.211102 0.628291 O\n0.648285 0.219238 0.129253 O\n0.280762 0.148285 0.629253 O\n0.288898 0.160994 0.128291 O\n",
"nsites": 56,
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"elements": [
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"Mn",
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],
"chemical_system": "K-Mn-O",
"density": 4.076247159810845,
"density_atomic": 0.08068391493261629,
"volume": 694.0664697141775,
"volume_molar": 7.463867816812597,
"formula_full": "K8 Mn16 O32",
"formula_reduced": "KMn2O4",
"formula_anonymous": "AB2C4",
"energy": -414.49625218,
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"updated_at": "2021-11-28T01:35:21.921000Z",
"spacegroup": 86
},
{
"id": "mp-625249",
"created_at": "2022-09-04T14:41:27.114553Z",
"structure_string": "P8 H24 O24\n1.0\n7.361001 0.000000 0.000000\n0.000000 7.872549 0.000000\n0.000000 0.003688 11.505214\nP H O\n8 24 24\ndirect\n0.024753 0.495325 0.383758 P\n0.524753 0.504675 0.616242 P\n0.525525 0.002020 0.881437 P\n0.025525 0.997980 0.118563 P\n0.456958 0.439686 0.123652 P\n0.956958 0.560314 0.876348 P\n0.956291 0.059889 0.621896 P\n0.456291 0.940111 0.378104 P\n0.961350 0.236047 0.451483 H\n0.461350 0.763953 0.548517 H\n0.445740 0.256911 0.951298 H\n0.945740 0.743089 0.048702 H\n0.923657 0.661811 0.238117 H\n0.423657 0.338189 0.761883 H\n0.421084 0.834610 0.737127 H\n0.921084 0.165390 0.262873 H\n0.974387 0.505909 0.579988 H\n0.474387 0.494091 0.420012 H\n0.476653 0.997775 0.077857 H\n0.976653 0.002225 0.922143 H\n0.658135 0.521535 0.259644 H\n0.158135 0.478465 0.740356 H\n0.157647 0.979562 0.757737 H\n0.657647 0.020438 0.242263 H\n0.165861 0.440478 0.079359 H\n0.665861 0.559522 0.920641 H\n0.664602 0.061281 0.578558 H\n0.164602 0.938719 0.421442 H\n0.470572 0.711568 0.047302 H\n0.970572 0.288432 0.952698 H\n0.972348 0.786004 0.546335 H\n0.472348 0.213996 0.453665 H\n0.931631 0.301418 0.379676 O\n0.431631 0.698582 0.620324 O\n0.437504 0.197770 0.874720 O\n0.937504 0.802230 0.125280 O\n0.873187 0.583073 0.298382 O\n0.373187 0.416927 0.701618 O\n0.372251 0.913752 0.797657 O\n0.872251 0.086248 0.202343 O\n0.931986 0.564307 0.508462 O\n0.431986 0.435693 0.491538 O\n0.430226 0.940291 0.007243 O\n0.930226 0.059709 0.992757 O\n0.523991 0.505947 0.251209 O\n0.023991 0.494053 0.748791 O\n0.023754 0.995759 0.749866 O\n0.523754 0.004241 0.250134 O\n0.243704 0.479245 0.145284 O\n0.743704 0.520755 0.854716 O\n0.742831 0.021929 0.644286 O\n0.242831 0.978071 0.355714 O\n0.522254 0.595729 0.035822 O\n0.022254 0.404271 0.964178 O\n0.020881 0.903559 0.534917 O\n0.520881 0.096441 0.465083 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "H-O-P",
"density": 1.6337426484453337,
"density_atomic": 0.08399260999263489,
"volume": 666.7253226791084,
"volume_molar": 7.169845966839306,
"formula_full": "P8 H24 O24",
"formula_reduced": "P(HO)3",
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"energy": -327.09486128,
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"spacegroup": 4
},
{
"id": "mp-1104961",
"created_at": "2022-09-04T14:41:27.131593Z",
"structure_string": "Bi8 Pt5 I3\n1.0\n2.004431 9.314496 0.000000\n-2.004431 9.314496 0.000000\n0.000000 5.283392 12.627483\nBi Pt I\n8 5 3\ndirect\n0.896033 0.896033 0.478768 Bi\n0.103967 0.103967 0.521232 Bi\n0.325273 0.325273 0.728346 Bi\n0.674727 0.674727 0.271654 Bi\n0.483106 0.483106 0.781893 Bi\n0.516894 0.516894 0.218107 Bi\n0.682492 0.682492 0.973215 Bi\n0.317508 0.317508 0.026785 Bi\n0.500000 0.500000 0.500000 Pt\n0.946735 0.946735 0.657913 Pt\n0.053265 0.053265 0.342087 Pt\n0.847601 0.847601 0.871972 Pt\n0.152399 0.152399 0.128028 Pt\n0.000000 0.000000 0.000000 I\n0.684261 0.684261 0.673118 I\n0.315739 0.315739 0.326882 I\n",
"nsites": 16,
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"formula_full": "Bi8 Pt5 I3",
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},
{
"id": "mp-867159",
"created_at": "2022-09-04T14:41:27.167287Z",
"structure_string": "Sm1 Dy1 Mg2\n1.0\n0.000000 3.815541 3.815541\n3.815541 0.000000 3.815541\n3.815541 3.815541 0.000000\nSm Dy Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Dy\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
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{
"id": "mp-759383",
"created_at": "2022-09-04T14:41:27.172744Z",
"structure_string": "Li18 Fe6 Si12 O42\n1.0\n4.310369 -7.465777 0.000000\n4.310369 7.465777 0.000000\n0.000000 0.000000 13.045299\nLi Fe Si O\n18 6 12 42\ndirect\n0.024757 0.690733 0.897431 Li\n0.024032 0.691539 0.566490 Li\n0.333333 0.666667 0.218079 Li\n0.333333 0.666667 0.732899 Li\n0.000000 0.000000 0.461276 Li\n0.000000 0.000000 0.961276 Li\n0.308461 0.332494 0.566490 Li\n0.309267 0.334024 0.897431 Li\n0.665976 0.975243 0.897431 Li\n0.667506 0.975968 0.566490 Li\n0.332494 0.024032 0.066490 Li\n0.334024 0.024757 0.397431 Li\n0.690733 0.665976 0.397431 Li\n0.691539 0.667506 0.066490 Li\n0.666667 0.333333 0.232899 Li\n0.666667 0.333333 0.718079 Li\n0.975968 0.308461 0.066490 Li\n0.975243 0.309267 0.397431 Li\n0.000000 0.000000 0.229916 Fe\n0.000000 0.000000 0.729916 Fe\n0.333333 0.666667 0.508740 Fe\n0.333333 0.666667 0.956072 Fe\n0.666667 0.333333 0.456072 Fe\n0.666667 0.333333 0.008740 Fe\n0.026370 0.674740 0.345286 Si\n0.024250 0.673615 0.120594 Si\n0.326385 0.350635 0.120594 Si\n0.325260 0.351630 0.345286 Si\n0.649365 0.975750 0.120594 Si\n0.648370 0.973630 0.345286 Si\n0.351630 0.026370 0.845286 Si\n0.350635 0.024250 0.620594 Si\n0.674740 0.648370 0.845286 Si\n0.673615 0.649365 0.620594 Si\n0.975750 0.326385 0.620594 Si\n0.973630 0.325260 0.845286 Si\n0.132835 0.929848 0.841455 O\n0.132552 0.926380 0.626875 O\n0.130144 0.696161 0.232769 O\n0.187859 0.756664 0.035849 O\n0.188353 0.758320 0.430857 O\n0.118945 0.539370 0.605613 O\n0.118737 0.537952 0.859884 O\n0.070152 0.202987 0.841455 O\n0.419216 0.881263 0.859884 O\n0.073620 0.206171 0.626875 O\n0.420425 0.881055 0.605613 O\n0.243336 0.431195 0.035849 O\n0.241680 0.430033 0.430857 O\n0.303839 0.433983 0.232769 O\n0.202987 0.132835 0.341455 O\n0.566017 0.869856 0.232769 O\n0.206171 0.132552 0.126875 O\n0.569967 0.811647 0.430857 O\n0.568805 0.812141 0.035849 O\n0.460630 0.579575 0.605613 O\n0.462048 0.580784 0.859884 O\n0.537952 0.419216 0.359884 O\n0.539370 0.420425 0.105613 O\n0.431195 0.187859 0.535849 O\n0.430033 0.188353 0.930857 O\n0.793829 0.867448 0.626875 O\n0.433983 0.130144 0.732769 O\n0.797013 0.867165 0.841455 O\n0.696161 0.566017 0.732769 O\n0.758320 0.569967 0.930857 O\n0.756664 0.568805 0.535849 O\n0.579575 0.118945 0.105613 O\n0.926380 0.793829 0.126875 O\n0.580784 0.118737 0.359884 O\n0.929848 0.797013 0.341455 O\n0.881263 0.462048 0.359884 O\n0.881055 0.460630 0.105613 O\n0.811647 0.241680 0.930857 O\n0.812141 0.243336 0.535849 O\n0.869856 0.303839 0.732769 O\n0.867448 0.073620 0.126875 O\n0.867165 0.070152 0.341455 O\n",
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"formula_full": "Li18 Fe6 Si12 O42",
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"spacegroup": 173
},
{
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"created_at": "2022-09-04T14:41:27.174299Z",
"structure_string": "La1 Cu3 Ni2\n1.0\n2.507481 -4.343084 0.000000\n2.507481 4.343084 0.000000\n0.000000 0.000000 4.102609\nLa Cu Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
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"elements": [
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"Cu",
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],
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"volume": 89.35647008030311,
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"formula_reduced": "LaCu3Ni2",
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"energy_uncorrected": -30.197108470000003,
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"updated_at": "2021-11-28T01:35:30.040000Z",
"spacegroup": 191
},
{
"id": "mp-1239227",
"created_at": "2022-09-04T14:41:26.671104Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n6.360569 -0.056695 0.540363\n-0.113406 7.179424 1.036720\n-0.060575 -0.205021 12.253362\nTa Cr Cu S\n2 6 4 16\ndirect\n0.142779 0.703415 0.699341 Ta\n0.857221 0.296585 0.300659 Ta\n0.244461 0.881372 0.000484 Cr\n0.755539 0.118628 0.999516 Cr\n0.365844 0.560890 0.287333 Cr\n0.634156 0.439110 0.712667 Cr\n0.366835 0.045251 0.292266 Cr\n0.633165 0.954749 0.707734 Cr\n0.119154 0.196971 0.713951 Cu\n0.880846 0.803029 0.286049 Cu\n0.262551 0.368863 0.997176 Cu\n0.737449 0.631137 0.002824 Cu\n0.107971 0.654134 0.888881 S\n0.892029 0.345866 0.111119 S\n0.098580 0.148110 0.902369 S\n0.901420 0.851890 0.097631 S\n0.190897 0.782084 0.363981 S\n0.809103 0.217916 0.636019 S\n0.192726 0.286859 0.368288 S\n0.807274 0.713141 0.631712 S\n0.313871 0.979104 0.629043 S\n0.686129 0.020896 0.370957 S\n0.316511 0.455066 0.633616 S\n0.683489 0.544934 0.366384 S\n0.410757 0.094304 0.105114 S\n0.589243 0.905696 0.894886 S\n0.386062 0.602987 0.101801 S\n0.613938 0.397013 0.898199 S\n",
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"elements": [
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"Cu",
"S"
],
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"density": 4.265007817992207,
"density_atomic": 0.04990404445106746,
"volume": 561.0767685864602,
"volume_molar": 12.067440277120033,
"formula_full": "Ta2 Cr6 Cu4 S16",
"formula_reduced": "TaCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:35:28.630000Z",
"spacegroup": 2
},
{
"id": "mp-1046507",
"created_at": "2022-09-04T14:41:26.684904Z",
"structure_string": "Ba2 Tl2 Zn2 Co3 O10\n1.0\n3.873692 0.000000 0.000000\n-0.031395 3.954014 0.000000\n-1.873281 -1.498215 17.946976\nBa Tl Zn Co O\n2 2 2 3 10\ndirect\n0.121139 0.162280 0.276010 Ba\n0.838847 0.825783 0.720499 Ba\n0.633806 0.721294 0.435266 Tl\n0.195367 0.269267 0.563911 Tl\n0.857522 0.899006 0.910459 Zn\n0.971727 0.042539 0.082651 Zn\n0.389659 0.373170 0.842947 Co\n0.570879 0.608129 0.154630 Co\n0.311293 0.529971 0.999940 Co\n0.424940 0.870904 0.835603 O\n0.317274 0.311816 0.681399 O\n0.900443 0.378785 0.844821 O\n0.833317 0.762805 0.552978 O\n0.798866 0.581087 0.013752 O\n0.086437 0.628125 0.170230 O\n0.641496 0.677072 0.318844 O\n0.586318 0.110475 0.149194 O\n0.286303 0.223233 0.447154 O\n0.235454 0.042223 0.990672 O\n",
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"elements": [
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"Zn",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Tl-Zn",
"density": 6.9531563243273515,
"density_atomic": 0.06911925198609666,
"volume": 274.8872340780229,
"volume_molar": 8.71268219339433,
"formula_full": "Ba2 Tl2 Zn2 Co3 O10",
"formula_reduced": "Ba2Tl2Zn2Co3O10",
"formula_anonymous": "A2B2C2D3E10",
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"energy_uncorrected": -99.51707903,
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"updated_at": "2021-11-28T01:35:18.794000Z",
"spacegroup": 1
},
{
"id": "mp-1235552",
"created_at": "2022-09-04T14:41:26.714015Z",
"structure_string": "Sr1 Li1 Al1 O3\n1.0\n3.651377 0.593542 -0.055868\n0.544048 5.145309 0.544048\n-0.055868 0.593542 3.651377\nSr Li Al O\n1 1 1 3\ndirect\n0.916969 0.918827 0.916969 Sr\n0.179080 0.329443 0.179080 Li\n0.553169 0.571829 0.553169 Al\n0.595539 0.493536 0.083134 O\n0.405444 0.942831 0.405444 O\n0.083134 0.493536 0.595539 O\n",
"nsites": 6,
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"elements": [
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"Li",
"Al",
"O"
],
"chemical_system": "Al-Li-O-Sr",
"density": 4.253359718902229,
"density_atomic": 0.09064841105627347,
"volume": 66.18979781427466,
"volume_molar": 6.643404655225039,
"formula_full": "Sr1 Li1 Al1 O3",
"formula_reduced": "SrLiAlO3",
"formula_anonymous": "ABCD3",
"energy": -39.85406313,
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"band_gap": 3.0271,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:22.552000Z",
"spacegroup": 8
}
]
}