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{
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{
"id": "mp-1094331",
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{
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{
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{
"id": "mp-1094282",
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"structure_string": "Sr2 Mg4\n1.0\n2.000796 -3.465480 0.000000\n2.000796 3.465480 0.000000\n0.000000 0.000000 15.095023\nSr Mg\n2 4\ndirect\n0.333333 0.666667 0.615750 Sr\n0.666667 0.333333 0.384250 Sr\n0.333333 0.666667 0.934427 Mg\n0.666667 0.333333 0.797460 Mg\n0.333333 0.666667 0.202540 Mg\n0.666667 0.333333 0.065573 Mg\n",
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},
{
"id": "mp-1094305",
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"structure_string": "Sr2 Mg4\n1.0\n1.961017 -8.882910 0.000000\n1.961017 8.882910 0.000000\n0.000000 0.000000 5.725930\nSr Mg\n2 4\ndirect\n0.288157 0.711843 0.250000 Sr\n0.711843 0.288157 0.750000 Sr\n0.594236 0.405764 0.250000 Mg\n0.954594 0.045406 0.250000 Mg\n0.045406 0.954594 0.750000 Mg\n0.405764 0.594236 0.750000 Mg\n",
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},
{
"id": "mp-1094301",
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"structure_string": "Sr2 Mg4\n1.0\n6.813098 0.000000 0.000000\n0.000000 6.813098 0.000000\n0.000000 0.000000 6.438142\nSr Mg\n2 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.347678 0.347678 0.000000 Mg\n0.652322 0.652322 0.000000 Mg\n0.152322 0.847678 0.500000 Mg\n0.847678 0.152322 0.500000 Mg\n",
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"formula_full": "Sr2 Mg4",
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"spacegroup": 136
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{
"id": "mp-1094279",
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"structure_string": "Sr2 Mg4\n1.0\n1.882584 -9.106269 0.000000\n1.882584 9.106269 0.000000\n0.000000 0.000000 5.592353\nSr Mg\n2 4\ndirect\n0.431037 0.568963 0.250000 Sr\n0.568963 0.431037 0.750000 Sr\n0.126765 0.873235 0.250000 Mg\n0.765171 0.234829 0.250000 Mg\n0.234829 0.765171 0.750000 Mg\n0.873235 0.126765 0.750000 Mg\n",
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},
{
"id": "mp-1094284",
"created_at": "2022-09-04T14:43:12.145049Z",
"structure_string": "Sr2 Mg4\n1.0\n2.014004 6.476563 0.000000\n-2.014004 6.476563 0.000000\n0.000000 0.387895 7.831197\nSr Mg\n2 4\ndirect\n0.655166 0.655166 0.275262 Sr\n0.914768 0.914768 0.601656 Sr\n0.987128 0.987128 0.013687 Mg\n0.378469 0.378469 0.252947 Mg\n0.624012 0.624012 0.768161 Mg\n0.273789 0.273789 0.921620 Mg\n",
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{
"id": "mp-1094310",
"created_at": "2022-09-04T14:44:16.177828Z",
"structure_string": "Sr2 Mg4\n1.0\n5.682087 -3.179149 0.000000\n5.682087 3.179149 0.000000\n3.903341 0.000000 5.211240\nSr Mg\n2 4\ndirect\n0.124737 0.124737 0.124737 Sr\n0.875263 0.875263 0.875263 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n",
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{
"id": "mp-677497",
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"structure_string": "Sr2 Mg4 Al12 Si18 O60\n1.0\n10.258370 0.000000 0.000000\n5.051465 8.938693 0.000000\n0.177328 0.061457 14.355111\nSr Mg Al Si O\n2 4 12 18 60\ndirect\n0.974831 0.020151 0.761273 Sr\n0.015486 0.999271 0.256755 Sr\n0.671746 0.662224 0.750969 Mg\n0.672337 0.666612 0.250977 Mg\n0.325750 0.338608 0.750525 Mg\n0.325617 0.332017 0.251996 Mg\n0.899671 0.764330 0.386273 Al\n0.997508 0.500273 0.248744 Al\n0.496947 0.995917 0.752102 Al\n0.636415 0.253808 0.889339 Al\n0.504468 0.493869 0.254281 Al\n0.490491 0.506403 0.746389 Al\n0.499181 0.002253 0.248428 Al\n0.103976 0.659643 0.888154 Al\n0.246011 0.108185 0.110742 Al\n0.008382 0.498107 0.751082 Al\n0.101793 0.231856 0.386099 Al\n0.104387 0.234120 0.613652 Al\n0.901692 0.759394 0.611961 Si\n0.753979 0.903365 0.107963 Si\n0.750054 0.899128 0.886728 Si\n0.903891 0.337983 0.887867 Si\n0.896933 0.342142 0.110016 Si\n0.752450 0.348614 0.611187 Si\n0.749431 0.351386 0.392307 Si\n0.357845 0.891328 0.390969 Si\n0.352609 0.894549 0.609196 Si\n0.639464 0.253477 0.110104 Si\n0.354070 0.749478 0.110624 Si\n0.351334 0.758071 0.890311 Si\n0.646928 0.104717 0.391202 Si\n0.649840 0.097089 0.609425 Si\n0.251289 0.644950 0.389655 Si\n0.247621 0.645254 0.604133 Si\n0.100950 0.660888 0.111734 Si\n0.251233 0.108957 0.891891 Si\n0.923369 0.799590 0.856657 O\n0.931289 0.802820 0.135823 O\n0.797619 0.938426 0.642893 O\n0.799297 0.957930 0.355913 O\n0.881603 0.736443 0.504610 O\n0.867834 0.652127 0.682635 O\n0.860562 0.649807 0.314994 O\n0.724501 0.883685 0.999192 O\n0.869144 0.483583 0.822377 O\n0.865169 0.488009 0.172435 O\n0.891879 0.380127 0.998356 O\n0.648782 0.865063 0.176728 O\n0.641209 0.856741 0.824540 O\n0.921438 0.252780 0.357156 O\n0.922780 0.262688 0.647433 O\n0.797749 0.268911 0.860435 O\n0.769508 0.295782 0.137343 O\n0.495818 0.856891 0.677124 O\n0.499329 0.859537 0.321881 O\n0.733285 0.401399 0.501731 O\n0.644258 0.493124 0.677316 O\n0.649297 0.495404 0.323306 O\n0.395633 0.903833 0.499800 O\n0.695634 0.225319 0.627937 O\n0.668584 0.250317 0.376539 O\n0.490382 0.648149 0.820361 O\n0.494898 0.637355 0.177549 O\n0.394526 0.710325 0.999864 O\n0.718309 0.073199 0.134212 O\n0.708129 0.067370 0.856677 O\n0.300067 0.920683 0.135050 O\n0.313616 0.930329 0.873297 O\n0.586642 0.289066 0.005205 O\n0.491822 0.366023 0.815400 O\n0.505959 0.349228 0.185411 O\n0.313236 0.758954 0.618285 O\n0.329254 0.749735 0.378183 O\n0.612297 0.091075 0.501087 O\n0.349804 0.506900 0.672655 O\n0.352594 0.502843 0.322045 O\n0.262607 0.588857 0.497382 O\n0.509905 0.127385 0.676422 O\n0.506059 0.131676 0.327508 O\n0.201695 0.756232 0.856873 O\n0.209295 0.729635 0.143750 O\n0.070749 0.733964 0.636872 O\n0.079084 0.742375 0.356568 O\n0.359921 0.144780 0.181862 O\n0.353702 0.143332 0.818740 O\n0.121866 0.616861 0.005139 O\n0.143306 0.506761 0.819987 O\n0.131909 0.521697 0.180024 O\n0.266991 0.147522 0.996218 O\n0.139878 0.351629 0.682964 O\n0.133727 0.349164 0.311308 O\n0.124552 0.257038 0.498929 O\n0.207990 0.042133 0.649944 O\n0.207616 0.037603 0.352745 O\n0.072512 0.195724 0.860523 O\n0.052919 0.195641 0.140754 O\n",
"nsites": 96,
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],
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"volume": 1316.3122889875679,
"volume_molar": 8.257310300417638,
"formula_full": "Sr2 Mg4 Al12 Si18 O60",
"formula_reduced": "SrMg2Al6(Si3O10)3",
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{
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"created_at": "2022-09-04T14:40:15.541428Z",
"structure_string": "Sr1 Mg2 Fe1 H8\n1.0\n2.250379 -3.897770 0.000000\n2.250379 3.897770 0.000000\n0.000000 0.000000 6.567457\nSr Mg Fe H\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.877696 Mg\n0.333333 0.666667 0.122304 Mg\n0.000000 0.000000 0.000000 Fe\n0.322543 0.161272 0.144066 H\n0.838728 0.677457 0.144066 H\n0.838728 0.161272 0.144066 H\n0.677457 0.838728 0.855934 H\n0.161272 0.322543 0.855934 H\n0.161272 0.838728 0.855934 H\n0.666667 0.333333 0.585619 H\n0.333333 0.666667 0.414381 H\n",
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"formula_full": "Sr1 Mg2 Fe1 H8",
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{
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"structure_string": "Sr1 Mg2 Ga2 N4\n1.0\n0.000000 0.000000 3.367221\n-4.187842 4.184980 1.683610\n-4.217611 -4.214847 -1.683610\nSr Mg Ga N\n1 2 2 4\ndirect\n0.995055 0.009854 0.999964 Sr\n0.823206 0.541860 0.188273 Mg\n0.629922 0.193299 0.453143 Mg\n0.191503 0.443536 0.826543 Ga\n0.360024 0.828153 0.548200 Ga\n0.589391 0.636864 0.815645 N\n0.399914 0.345291 0.145119 N\n0.765885 0.836409 0.368178 N\n0.245100 0.164734 0.654935 N\n",
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"elements": [
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"N"
],
"chemical_system": "Ga-Mg-N-Sr",
"density": 4.63372880748393,
"density_atomic": 0.07571377274711179,
"volume": 118.86872986848113,
"volume_molar": 7.953824702560107,
"formula_full": "Sr1 Mg2 Ga2 N4",
"formula_reduced": "SrMg2(GaN2)2",
"formula_anonymous": "AB2C2D4",
"energy": -51.49279951,
"energy_per_atom": -5.721422167777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.04879951000001,
"band_gap": 2.1265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.774000Z",
"spacegroup": 8
}
]
}