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{
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{
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{
"id": "mp-756439",
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"structure_string": "Sr2 La2 Br10\n1.0\n4.411742 0.000000 0.000000\n0.000000 7.964401 0.000000\n0.000000 0.806149 13.942607\nSr La Br\n2 2 10\ndirect\n0.750000 0.542977 0.646894 Sr\n0.250000 0.457023 0.353106 Sr\n0.250000 0.950386 0.839847 La\n0.750000 0.049614 0.160153 La\n0.750000 0.953376 0.685363 Br\n0.250000 0.851324 0.064563 Br\n0.250000 0.696937 0.521776 Br\n0.750000 0.674110 0.878436 Br\n0.750000 0.683067 0.260782 Br\n0.250000 0.316933 0.739218 Br\n0.250000 0.325890 0.121564 Br\n0.750000 0.303063 0.478224 Br\n0.750000 0.148676 0.935437 Br\n0.250000 0.046624 0.314637 Br\n",
"nsites": 14,
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"formula_full": "Sr2 La2 Br10",
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"spacegroup": 11
},
{
"id": "mp-756437",
"created_at": "2022-09-04T14:45:24.918766Z",
"structure_string": "Sr2 La2 Br10\n1.0\n4.472421 0.000000 0.000000\n0.000000 8.654648 0.000000\n0.000000 0.687977 14.066171\nSr La Br\n2 2 10\ndirect\n0.750000 0.077697 0.857684 Sr\n0.250000 0.922303 0.142316 Sr\n0.250000 0.423301 0.652274 La\n0.750000 0.576699 0.347726 La\n0.250000 0.080604 0.679853 Br\n0.750000 0.142685 0.072842 Br\n0.750000 0.323766 0.518148 Br\n0.250000 0.346902 0.860698 Br\n0.250000 0.375966 0.291211 Br\n0.750000 0.624034 0.708789 Br\n0.750000 0.653098 0.139302 Br\n0.250000 0.676234 0.481852 Br\n0.250000 0.857315 0.927158 Br\n0.750000 0.919396 0.320147 Br\n",
"nsites": 14,
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"elements": [
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"density": 3.818712745354126,
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"formula_full": "Sr2 La2 Br10",
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},
{
"id": "mp-1097482",
"created_at": "2022-09-04T14:45:15.874784Z",
"structure_string": "Sr1 La1 Cd2\n1.0\n-6.168746 6.727136 8.667369\n6.168746 -6.727136 8.667369\n6.168746 6.727136 -8.667369\nSr La Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 La\n0.261958 0.000000 0.261958 Cd\n0.738042 0.000000 0.738042 Cd\n",
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"elements": [
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"formula_full": "Sr1 La1 Cd2",
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"updated_at": "2021-11-28T01:36:56.449000Z",
"spacegroup": 71
},
{
"id": "mp-756228",
"created_at": "2022-09-04T14:42:43.915564Z",
"structure_string": "Sr2 La2 Cl10\n1.0\n5.543158 0.000000 0.000000\n-0.583254 -7.015088 0.000000\n-2.751378 0.061407 -9.741110\nSr La Cl\n2 2 10\ndirect\n0.673211 0.748550 0.355794 Sr\n0.326789 0.251450 0.644206 Sr\n0.918715 0.749157 0.842051 La\n0.081285 0.250843 0.157949 La\n0.789255 0.890121 0.080249 Cl\n0.804522 0.003637 0.608027 Cl\n0.626690 0.255829 0.259117 Cl\n0.800570 0.490101 0.607522 Cl\n0.710100 0.389422 0.920312 Cl\n0.289900 0.610578 0.079688 Cl\n0.199430 0.509899 0.392478 Cl\n0.373310 0.744171 0.740883 Cl\n0.195478 0.996363 0.391973 Cl\n0.210745 0.109879 0.919751 Cl\n",
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"elements": [
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"formula_full": "Sr2 La2 Cl10",
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"spacegroup": 2
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{
"id": "mp-768597",
"created_at": "2022-09-04T14:42:25.927621Z",
"structure_string": "Sr4 La4 Cl20\n1.0\n13.758077 0.000000 0.000000\n0.000000 7.552618 0.000000\n0.000000 3.572665 9.869579\nSr La Cl\n4 4 20\ndirect\n0.982184 0.529178 0.744767 Sr\n0.482184 0.470822 0.755233 Sr\n0.517816 0.529178 0.244767 Sr\n0.017816 0.470822 0.255233 Sr\n0.746570 0.895767 0.899360 La\n0.753430 0.895767 0.399360 La\n0.246570 0.104233 0.600640 La\n0.253430 0.104233 0.100640 La\n0.093513 0.865205 0.695018 Cl\n0.812571 0.824565 0.668144 Cl\n0.370375 0.807324 0.643824 Cl\n0.896262 0.629652 0.001997 Cl\n0.610058 0.598660 0.942559 Cl\n0.406487 0.865205 0.195018 Cl\n0.687429 0.824565 0.168144 Cl\n0.129625 0.807324 0.143824 Cl\n0.603738 0.629652 0.501997 Cl\n0.889942 0.598660 0.442559 Cl\n0.110058 0.401340 0.557441 Cl\n0.396262 0.370348 0.498003 Cl\n0.870375 0.192676 0.856176 Cl\n0.312571 0.175435 0.831856 Cl\n0.593513 0.134795 0.804982 Cl\n0.389942 0.401340 0.057441 Cl\n0.103738 0.370348 0.998003 Cl\n0.629625 0.192676 0.356176 Cl\n0.187429 0.175435 0.331856 Cl\n0.906487 0.134795 0.304982 Cl\n",
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"elements": [
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"density": 2.6152383184173384,
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"formula_full": "Sr4 La4 Cl20",
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{
"id": "mp-768604",
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"structure_string": "Sr4 La4 Cl20\n1.0\n4.346717 0.000000 0.000000\n0.000000 12.804882 0.000000\n0.000000 0.000000 14.911813\nSr La Cl\n4 4 20\ndirect\n0.986783 0.250000 0.000000 Sr\n0.986783 0.250000 0.500000 Sr\n0.013217 0.750000 0.500000 Sr\n0.013217 0.750000 0.000000 Sr\n0.483204 0.024899 0.250000 La\n0.483204 0.475101 0.750000 La\n0.516796 0.524899 0.250000 La\n0.516796 0.975101 0.750000 La\n0.983387 0.167616 0.250000 Cl\n0.983387 0.332384 0.750000 Cl\n0.986630 0.923913 0.139586 Cl\n0.986630 0.576087 0.639586 Cl\n0.986630 0.576087 0.860414 Cl\n0.986630 0.923913 0.360414 Cl\n0.514442 0.867661 0.924370 Cl\n0.514442 0.867661 0.575630 Cl\n0.514442 0.632339 0.075630 Cl\n0.514442 0.632339 0.424370 Cl\n0.485558 0.132339 0.075630 Cl\n0.485558 0.132339 0.424370 Cl\n0.485558 0.367661 0.575630 Cl\n0.485558 0.367661 0.924370 Cl\n0.013370 0.423913 0.360414 Cl\n0.013370 0.423913 0.139586 Cl\n0.013370 0.076087 0.639586 Cl\n0.013370 0.076087 0.860414 Cl\n0.016613 0.667616 0.250000 Cl\n0.016613 0.832384 0.750000 Cl\n",
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"formula_full": "Sr4 La4 Cl20",
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{
"id": "mp-772089",
"created_at": "2022-09-04T14:46:05.398315Z",
"structure_string": "Sr8 La8 Cl40\n1.0\n9.264241 0.000000 0.000000\n0.000000 12.667156 0.000000\n0.000000 11.887463 13.864768\nSr La Cl\n8 8 40\ndirect\n0.755368 0.925581 0.231200 Sr\n0.753857 0.235480 0.282777 Sr\n0.255368 0.074419 0.268800 Sr\n0.253857 0.764520 0.217223 Sr\n0.746143 0.235480 0.782777 Sr\n0.744632 0.925581 0.731200 Sr\n0.246143 0.764520 0.717223 Sr\n0.244632 0.074419 0.768800 Sr\n0.252835 0.217797 0.975429 La\n0.254908 0.540295 0.096716 La\n0.754908 0.459705 0.403284 La\n0.752835 0.782203 0.524571 La\n0.247165 0.217797 0.475429 La\n0.245092 0.540295 0.596716 La\n0.745092 0.459705 0.903284 La\n0.747165 0.782203 0.024571 La\n0.272757 0.362686 0.040667 Cl\n0.744210 0.251297 0.107672 Cl\n0.763461 0.968692 0.051274 Cl\n0.429601 0.014751 0.150260 Cl\n0.045841 0.718078 0.077534 Cl\n0.442362 0.729326 0.084099 Cl\n0.078622 0.019255 0.154007 Cl\n0.452864 0.322234 0.213306 Cl\n0.050748 0.325378 0.200649 Cl\n0.743813 0.520114 0.214086 Cl\n0.578622 0.980745 0.345993 Cl\n0.243813 0.479886 0.285914 Cl\n0.550748 0.674622 0.299351 Cl\n0.952864 0.677766 0.286694 Cl\n0.929601 0.985249 0.349740 Cl\n0.244210 0.748703 0.392328 Cl\n0.942362 0.270674 0.415901 Cl\n0.545841 0.281922 0.422466 Cl\n0.772757 0.637314 0.459333 Cl\n0.263461 0.031308 0.448726 Cl\n0.736539 0.968692 0.551274 Cl\n0.227243 0.362686 0.540667 Cl\n0.454159 0.718078 0.577534 Cl\n0.057638 0.729326 0.584099 Cl\n0.755790 0.251297 0.607672 Cl\n0.070399 0.014751 0.650260 Cl\n0.047136 0.322234 0.713306 Cl\n0.449252 0.325378 0.700649 Cl\n0.756187 0.520114 0.714086 Cl\n0.421378 0.019255 0.654007 Cl\n0.256187 0.479886 0.785914 Cl\n0.949252 0.674622 0.799351 Cl\n0.547136 0.677766 0.786694 Cl\n0.921378 0.980745 0.845993 Cl\n0.557638 0.270674 0.915901 Cl\n0.954159 0.281922 0.922466 Cl\n0.570399 0.985249 0.849740 Cl\n0.236539 0.031308 0.948726 Cl\n0.255790 0.748703 0.892328 Cl\n0.727243 0.637314 0.959333 Cl\n",
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"formula_full": "Sr8 La8 Cl40",
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{
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{
"id": "mp-851090",
"created_at": "2022-09-04T14:41:54.038617Z",
"structure_string": "Sr8 La8 Cl40\n1.0\n15.184773 0.000000 0.000000\n0.000000 9.897807 0.000000\n0.000000 2.086913 10.331215\nSr La Cl\n8 8 40\ndirect\n0.975641 0.789165 0.714606 Sr\n0.518255 0.687373 0.664115 Sr\n0.524359 0.789165 0.214606 Sr\n0.981745 0.687373 0.164115 Sr\n0.018255 0.312627 0.835885 Sr\n0.475641 0.210835 0.785394 Sr\n0.481745 0.312627 0.335885 Sr\n0.024359 0.210835 0.285394 Sr\n0.233934 0.993301 0.612164 La\n0.266066 0.993301 0.112164 La\n0.263523 0.563700 0.959486 La\n0.236477 0.563700 0.459486 La\n0.763523 0.436300 0.540514 La\n0.736477 0.436300 0.040514 La\n0.733934 0.006699 0.887836 La\n0.766066 0.006699 0.387836 La\n0.917205 0.906329 0.948215 Cl\n0.555944 0.921418 0.852851 Cl\n0.582795 0.906329 0.448215 Cl\n0.802291 0.923849 0.663850 Cl\n0.944056 0.921418 0.352851 Cl\n0.147430 0.801937 0.861348 Cl\n0.697709 0.923849 0.163850 Cl\n0.730060 0.719792 0.961799 Cl\n0.352570 0.801937 0.361348 Cl\n0.128913 0.778846 0.530046 Cl\n0.331480 0.743710 0.699320 Cl\n0.769940 0.719792 0.461799 Cl\n0.371087 0.778846 0.030046 Cl\n0.168520 0.743710 0.199320 Cl\n0.672673 0.520713 0.755217 Cl\n0.907311 0.537082 0.934099 Cl\n0.432857 0.472213 0.880342 Cl\n0.932857 0.527787 0.619658 Cl\n0.407311 0.462918 0.565901 Cl\n0.172673 0.479287 0.744783 Cl\n0.827327 0.520713 0.255217 Cl\n0.592689 0.537082 0.434099 Cl\n0.067143 0.472213 0.380342 Cl\n0.567143 0.527787 0.119658 Cl\n0.092689 0.462918 0.065901 Cl\n0.327327 0.479287 0.244783 Cl\n0.831480 0.256290 0.800680 Cl\n0.628913 0.221154 0.969954 Cl\n0.230060 0.280208 0.538201 Cl\n0.668520 0.256290 0.300680 Cl\n0.871087 0.221154 0.469954 Cl\n0.647430 0.198063 0.638652 Cl\n0.269940 0.280208 0.038201 Cl\n0.302291 0.076151 0.836150 Cl\n0.852570 0.198063 0.138652 Cl\n0.055944 0.078582 0.647149 Cl\n0.197709 0.076151 0.336150 Cl\n0.417205 0.093671 0.551785 Cl\n0.444056 0.078582 0.147149 Cl\n0.082795 0.093671 0.051785 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.454589626206304,
"density_atomic": 0.036065282825936185,
"volume": 1552.7397988330165,
"volume_molar": 16.69788862897591,
"formula_full": "Sr8 La8 Cl40",
"formula_reduced": "SrLaCl5",
"formula_anonymous": "ABC5",
"energy": -283.82551119,
"energy_per_atom": -5.068312699821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.26551119,
"band_gap": 3.3844,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.845000Z",
"spacegroup": 14
},
{
"id": "mp-1101356",
"created_at": "2022-09-04T14:44:19.554633Z",
"structure_string": "Sr2 La2 Cl10\n1.0\n9.723019 2.764582 0.000000\n-9.723019 2.764582 0.000000\n0.000000 0.562652 7.022617\nSr La Cl\n2 2 10\ndirect\n0.677773 0.322227 0.750000 Sr\n0.322227 0.677773 0.250000 Sr\n0.921237 0.078763 0.750000 La\n0.078763 0.921237 0.250000 La\n0.791656 0.712870 0.608497 Cl\n0.804029 0.195056 0.492383 Cl\n0.629861 0.370139 0.250000 Cl\n0.804944 0.195971 0.007617 Cl\n0.712870 0.791656 0.108497 Cl\n0.287130 0.208344 0.891503 Cl\n0.195056 0.804029 0.992383 Cl\n0.370139 0.629861 0.750000 Cl\n0.195971 0.804944 0.507617 Cl\n0.208344 0.287130 0.391503 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.5520213566794054,
"density_atomic": 0.03708245224284074,
"volume": 377.53706007139493,
"volume_molar": 16.239866556189398,
"formula_full": "Sr2 La2 Cl10",
"formula_reduced": "SrLaCl5",
"formula_anonymous": "ABC5",
"energy": -71.3397006,
"energy_per_atom": -5.0956929,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.1997006,
"band_gap": 3.7313,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.575000Z",
"spacegroup": 15
}
]
}