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{
"id": "mp-1021374",
"created_at": "2022-09-04T14:48:07.606169Z",
"structure_string": "Mg6 Ti1 C1\n1.0\n4.842009 -5.227078 0.000000\n4.842009 5.227078 0.000000\n0.000000 0.000000 3.214523\nMg Ti C\n6 1 1\ndirect\n0.774788 0.538965 0.000000 Mg\n0.461035 0.225212 0.000000 Mg\n0.344465 0.655535 0.000000 Mg\n0.626632 0.883377 0.500000 Mg\n0.116623 0.373368 0.500000 Mg\n0.097660 0.902340 0.500000 Mg\n0.848070 0.151930 0.000000 Ti\n0.730728 0.269272 0.500000 C\n",
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{
"id": "mp-1203195",
"created_at": "2022-09-04T14:47:59.741748Z",
"structure_string": "Mg2 Cd1 H24 Br6 O12\n1.0\n6.933360 -5.240031 0.000000\n6.933360 5.240031 0.000000\n2.973098 0.000000 8.166400\nMg Cd H Br O\n2 1 24 6 12\ndirect\n0.321838 0.321838 0.321838 Mg\n0.678162 0.678162 0.678162 Mg\n0.000000 0.000000 0.000000 Cd\n0.060556 0.179327 0.391052 H\n0.179327 0.391052 0.060556 H\n0.391052 0.060556 0.179327 H\n0.939444 0.820673 0.608948 H\n0.820673 0.608948 0.939444 H\n0.608948 0.939444 0.820673 H\n0.152439 0.093201 0.535588 H\n0.093201 0.535589 0.152439 H\n0.535589 0.152439 0.093201 H\n0.847561 0.906799 0.464411 H\n0.906799 0.464412 0.847561 H\n0.464412 0.847561 0.906799 H\n0.623583 0.402300 0.203854 H\n0.402300 0.203854 0.623583 H\n0.203854 0.623583 0.402300 H\n0.376417 0.597700 0.796146 H\n0.597700 0.796146 0.376417 H\n0.796146 0.376417 0.597700 H\n0.488739 0.562885 0.155916 H\n0.562885 0.155916 0.488739 H\n0.155916 0.488739 0.562885 H\n0.511261 0.437115 0.844084 H\n0.437115 0.844084 0.511261 H\n0.844084 0.511261 0.437115 H\n0.847251 0.153095 0.273946 Br\n0.153095 0.273946 0.847251 Br\n0.273946 0.847251 0.153095 Br\n0.152749 0.846905 0.726054 Br\n0.846905 0.726054 0.152749 Br\n0.726054 0.152749 0.846905 Br\n0.143468 0.188984 0.443551 O\n0.188984 0.443551 0.143468 O\n0.443551 0.143468 0.188984 O\n0.856532 0.811016 0.556449 O\n0.811016 0.556449 0.856532 O\n0.556449 0.856532 0.811016 O\n0.508118 0.444709 0.199695 O\n0.444709 0.199695 0.508118 O\n0.199695 0.508118 0.444709 O\n0.491882 0.555291 0.800305 O\n0.555291 0.800305 0.491882 O\n0.800305 0.491882 0.555291 O\n",
"nsites": 45,
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"elements": [
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"Br",
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],
"chemical_system": "Br-Cd-H-Mg-O",
"density": 2.397194622737026,
"density_atomic": 0.0758357983093374,
"volume": 593.3873052465685,
"volume_molar": 7.941026394204272,
"formula_full": "Mg2 Cd1 H24 Br6 O12",
"formula_reduced": "Mg2CdH24(BrO2)6",
"formula_anonymous": "AB2C6D12E24",
"energy": -216.50640863000004,
"energy_per_atom": -4.811253525111112,
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"updated_at": "2021-11-28T01:38:27.830000Z",
"spacegroup": 148
},
{
"id": "mp-1210261",
"created_at": "2022-09-04T14:48:07.163283Z",
"structure_string": "Na1 Cr2 Fe1 O8\n1.0\n2.746636 4.240729 0.000000\n-2.746636 4.240729 0.000000\n0.000000 0.301858 7.169400\nNa Cr Fe O\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.631815 0.631815 0.211542 Cr\n0.368185 0.368185 0.788458 Cr\n0.000000 0.000000 0.000000 Fe\n0.706906 0.706906 0.414413 O\n0.293094 0.293094 0.585587 O\n0.263040 0.773761 0.194968 O\n0.736960 0.226239 0.805032 O\n0.226239 0.736960 0.805032 O\n0.773761 0.263040 0.194968 O\n0.773202 0.773202 0.045078 O\n0.226798 0.226798 0.954922 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Fe-Na-O",
"density": 3.090342746686377,
"density_atomic": 0.07185000632380285,
"volume": 167.0145990790898,
"volume_molar": 8.38154520524371,
"formula_full": "Na1 Cr2 Fe1 O8",
"formula_reduced": "NaCr2FeO8",
"formula_anonymous": "ABC2D8",
"energy": -89.55695929,
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"updated_at": "2021-11-28T01:38:27.830000Z",
"spacegroup": 12
},
{
"id": "mp-1212238",
"created_at": "2022-09-04T14:47:59.687565Z",
"structure_string": "H4 Pb2 Cl4 O14\n1.0\n3.971759 6.333382 0.000000\n-3.971759 6.333382 0.000000\n0.000000 6.082821 6.568663\nH Pb Cl O\n4 2 4 14\ndirect\n0.718813 0.199793 0.369301 H\n0.281187 0.800207 0.630699 H\n0.800207 0.281187 0.130699 H\n0.199793 0.718813 0.869301 H\n0.383504 0.616496 0.250000 Pb\n0.616496 0.383504 0.750000 Pb\n0.784921 0.821002 0.189616 Cl\n0.215079 0.178998 0.810384 Cl\n0.178998 0.215079 0.310384 Cl\n0.821002 0.784921 0.689616 Cl\n0.260785 0.970381 0.389477 O\n0.739215 0.029619 0.610523 O\n0.029619 0.739215 0.110523 O\n0.970381 0.260785 0.889477 O\n0.717709 0.886883 0.032287 O\n0.282291 0.113117 0.967713 O\n0.113117 0.282291 0.467713 O\n0.886883 0.717709 0.532287 O\n0.688497 0.311503 0.250000 O\n0.311503 0.688497 0.750000 O\n0.378374 0.331213 0.129126 O\n0.621626 0.668787 0.870874 O\n0.668787 0.621626 0.370874 O\n0.331213 0.378374 0.629126 O\n",
"nsites": 24,
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"elements": [
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"Cl",
"O"
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"chemical_system": "Cl-H-O-Pb",
"density": 3.940669103295252,
"density_atomic": 0.07262492434463451,
"volume": 330.4650602609971,
"volume_molar": 8.292112954806697,
"formula_full": "H4 Pb2 Cl4 O14",
"formula_reduced": "H2PbCl2O7",
"formula_anonymous": "AB2C2D7",
"energy": -118.06853617000002,
"energy_per_atom": -4.919522340416667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:27.832000Z",
"spacegroup": 15
},
{
"id": "mp-1217143",
"created_at": "2022-09-04T14:48:00.253660Z",
"structure_string": "Ti3 Ag1 S6\n1.0\n6.683278 -2.971165 0.000000\n6.683278 2.971165 0.000000\n5.362396 0.000000 4.973805\nTi Ag S\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.167264 0.167264 0.167264 Ti\n0.832736 0.832736 0.832736 Ti\n0.000000 0.000000 0.000000 Ag\n0.570057 0.245364 0.907520 S\n0.907520 0.570057 0.245364 S\n0.245364 0.907520 0.570057 S\n0.754636 0.092480 0.429943 S\n0.092480 0.429943 0.754636 S\n0.429943 0.754636 0.092480 S\n",
"nsites": 10,
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"elements": [
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"Ag",
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],
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"density": 3.7312923371527655,
"density_atomic": 0.050624990264499674,
"volume": 197.53090218394397,
"volume_molar": 11.895588974015022,
"formula_full": "Ti3 Ag1 S6",
"formula_reduced": "Ti3AgS6",
"formula_anonymous": "AB3C6",
"energy": -65.84570209,
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"updated_at": "2021-11-28T01:38:27.833000Z",
"spacegroup": 148
},
{
"id": "mp-760635",
"created_at": "2022-09-04T14:48:06.205765Z",
"structure_string": "Yb8 Br12 O2\n1.0\n9.163461 0.000000 0.000000\n0.000000 9.163461 0.000000\n0.000000 0.000000 6.980786\nYb Br O\n8 12 2\ndirect\n0.000000 0.229008 0.353484 Yb\n0.729008 0.500000 0.853484 Yb\n0.270992 0.500000 0.853484 Yb\n0.000000 0.770992 0.353484 Yb\n0.500000 0.729008 0.146516 Yb\n0.229008 0.000000 0.646516 Yb\n0.770992 0.000000 0.646516 Yb\n0.500000 0.270992 0.146516 Yb\n0.704147 0.295853 0.500000 Br\n0.295853 0.295853 0.500000 Br\n0.000000 0.500000 0.647584 Br\n0.000000 0.500000 0.147584 Br\n0.295853 0.704147 0.500000 Br\n0.704147 0.704147 0.500000 Br\n0.795853 0.795853 0.000000 Br\n0.204147 0.795853 0.000000 Br\n0.500000 0.000000 0.852416 Br\n0.500000 0.000000 0.352416 Br\n0.795853 0.204147 0.000000 Br\n0.204147 0.204147 0.000000 Br\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 22,
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"elements": [
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"density": 6.728524145692917,
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"formula_full": "Yb8 Br12 O2",
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"updated_at": "2021-11-28T01:38:27.836000Z",
"spacegroup": 137
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{
"id": "mp-12307",
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"structure_string": "Tl8 Ge8 S20\n1.0\n7.743456 7.726965 0.000000\n-7.743456 7.726965 0.000000\n0.000000 2.115979 8.792654\nTl Ge S\n8 8 20\ndirect\n0.205664 0.062750 0.899737 Tl\n0.937250 0.794336 0.600263 Tl\n0.794336 0.937250 0.100263 Tl\n0.062750 0.205664 0.399737 Tl\n0.547959 0.794465 0.622508 Tl\n0.205535 0.452041 0.877492 Tl\n0.452041 0.205535 0.377492 Tl\n0.794465 0.547959 0.122508 Tl\n0.730468 0.133444 0.609355 Ge\n0.866556 0.269532 0.890645 Ge\n0.269532 0.866556 0.390645 Ge\n0.133444 0.730468 0.109355 Ge\n0.469452 0.733879 0.101778 Ge\n0.266121 0.530548 0.398222 Ge\n0.530548 0.266121 0.898222 Ge\n0.733879 0.469452 0.601778 Ge\n0.454670 0.545330 0.250000 S\n0.545330 0.454670 0.750000 S\n0.113747 0.886253 0.250000 S\n0.886253 0.113747 0.750000 S\n0.245565 0.009349 0.530733 S\n0.990651 0.754435 0.969267 S\n0.754435 0.990651 0.469267 S\n0.009349 0.245565 0.030733 S\n0.649773 0.754772 0.956465 S\n0.245228 0.350227 0.543535 S\n0.350227 0.245228 0.043535 S\n0.754772 0.649773 0.456465 S\n0.679913 0.243603 0.047112 S\n0.756397 0.320087 0.452888 S\n0.320087 0.756397 0.952888 S\n0.243603 0.679913 0.547112 S\n0.887452 0.458428 0.744417 S\n0.541572 0.112548 0.755583 S\n0.112548 0.541572 0.255583 S\n0.458428 0.887452 0.244417 S\n",
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"volume": 1052.1890049312938,
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"formula_full": "Tl8 Ge8 S20",
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{
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"created_at": "2022-09-04T14:48:09.458180Z",
"structure_string": "K1 Rb2 In1 F6\n1.0\n-3.268305 3.268305 4.660365\n3.268305 -3.268305 4.660365\n3.268305 3.268305 -4.660365\nK Rb In F\n1 2 1 6\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.263151 0.185920 0.449072 F\n0.736849 0.814080 0.550928 F\n0.185920 0.736849 0.922769 F\n0.814080 0.263151 0.077231 F\n0.225712 0.225712 0.000000 F\n0.774288 0.774288 0.000000 F\n",
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"In",
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"energy": -47.27637569000001,
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{
"id": "mp-33297",
"created_at": "2022-09-04T14:47:59.635152Z",
"structure_string": "Mg4 Ti2 O8\n1.0\n-3.005378 3.015263 4.266567\n3.005378 -3.015263 4.266567\n3.005378 3.015263 -4.266567\nMg Ti O\n4 2 8\ndirect\n0.885832 0.135832 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.114168 0.864168 0.250000 Mg\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.748484 0.274338 0.025854 O\n0.748484 0.722630 0.474146 O\n0.287662 0.272648 0.015014 O\n0.757634 0.272648 0.484986 O\n0.242366 0.727352 0.515014 O\n0.251516 0.277370 0.525854 O\n0.712338 0.727352 0.984986 O\n0.251516 0.725662 0.974146 O\n",
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{
"id": "mp-1099889",
"created_at": "2022-09-04T14:48:08.293019Z",
"structure_string": "Sr28 Ca4 Ti28 Mn4 O80\n1.0\n0.000612 -0.000690 11.236240\n11.367582 -0.001485 0.000523\n-5.686579 15.773797 -5.619026\nSr Ca Ti Mn O\n28 4 28 4 80\ndirect\n0.304451 0.060056 0.606843 Sr\n0.306340 0.559654 0.608926 Sr\n0.802956 0.055747 0.607674 Sr\n0.810224 0.564338 0.120333 Sr\n0.804775 0.567469 0.609528 Sr\n0.190497 0.437475 0.381822 Sr\n0.196461 0.438484 0.890158 Sr\n0.192704 0.936687 0.382503 Sr\n0.201276 0.937312 0.895271 Sr\n0.692225 0.436560 0.382836 Sr\n0.693385 0.437868 0.891939 Sr\n0.690771 0.937356 0.380219 Sr\n0.698435 0.942359 0.894004 Sr\n0.061639 0.311698 0.121671 Sr\n0.056365 0.299284 0.610033 Sr\n0.055359 0.791640 0.604001 Sr\n0.562301 0.308272 0.120810 Sr\n0.551766 0.298838 0.610862 Sr\n0.560579 0.806462 0.118880 Sr\n0.551938 0.798329 0.606412 Sr\n0.444116 0.196019 0.384287 Sr\n0.447346 0.204142 0.894875 Sr\n0.440996 0.693918 0.379067 Sr\n0.448221 0.702668 0.892702 Sr\n0.938332 0.190628 0.381148 Sr\n0.945219 0.198611 0.894118 Sr\n0.939107 0.691696 0.378451 Sr\n0.944836 0.709133 0.890694 Sr\n0.313611 0.063997 0.111934 Ca\n0.320308 0.567490 0.113017 Ca\n0.804289 0.061663 0.113117 Ca\n0.063060 0.791871 0.109912 Ca\n0.007904 0.005341 0.007710 Ti\n0.998607 0.996756 0.494392 Ti\n0.005634 0.502274 0.004618 Ti\n0.000463 0.497532 0.499600 Ti\n0.504193 0.002401 0.002955 Ti\n0.499160 0.998194 0.496169 Ti\n0.503019 0.501133 0.000701 Ti\n0.501922 0.500736 0.500659 Ti\n0.255008 0.253388 0.007880 Ti\n0.251486 0.250099 0.500341 Ti\n0.251784 0.749250 0.001096 Ti\n0.250065 0.748630 0.497582 Ti\n0.754647 0.250186 0.004854 Ti\n0.748638 0.247640 0.497202 Ti\n0.756217 0.751460 0.002720 Ti\n0.749009 0.749700 0.496014 Ti\n0.113929 0.099281 0.246144 Ti\n0.105934 0.084883 0.750689 Ti\n0.120963 0.611598 0.248962 Ti\n0.612500 0.114081 0.248563 Ti\n0.601400 0.098264 0.750756 Ti\n0.619694 0.619712 0.248521 Ti\n0.375686 0.390192 0.249565 Ti\n0.365342 0.885580 0.245992 Ti\n0.866401 0.385540 0.250067 Ti\n0.855157 0.409518 0.751375 Ti\n0.864647 0.888053 0.247247 Ti\n0.855504 0.895524 0.750879 Ti\n0.114919 0.595130 0.750657 Mn\n0.608756 0.610570 0.751861 Mn\n0.360388 0.406076 0.750934 Mn\n0.361519 0.899016 0.750550 Mn\n0.122745 0.122165 0.492932 O\n0.124437 0.121273 0.991825 O\n0.119918 0.618984 0.487819 O\n0.121109 0.622235 0.992602 O\n0.623421 0.123745 0.497302 O\n0.624573 0.122522 0.996728 O\n0.621661 0.621236 0.491650 O\n0.626397 0.625401 0.997172 O\n0.132619 0.379818 0.009890 O\n0.127269 0.374240 0.502290 O\n0.135105 0.881486 0.014328 O\n0.128352 0.877472 0.505821 O\n0.633891 0.380420 0.012695 O\n0.630564 0.378720 0.509296 O\n0.638768 0.886818 0.016552 O\n0.627015 0.877373 0.504323 O\n0.370861 0.119913 0.490474 O\n0.373073 0.121420 0.995072 O\n0.369417 0.618282 0.486020 O\n0.372783 0.620221 0.994534 O\n0.872471 0.121112 0.494989 O\n0.875455 0.121489 0.998892 O\n0.871368 0.619674 0.490574 O\n0.875068 0.621620 0.992768 O\n0.379983 0.381100 0.011196 O\n0.376039 0.375614 0.499618 O\n0.382033 0.883331 0.014181 O\n0.376148 0.876486 0.502057 O\n0.881663 0.378282 0.008367 O\n0.877486 0.377898 0.506771 O\n0.890144 0.884651 0.018265 O\n0.878196 0.877679 0.503692 O\n0.083326 0.095651 0.133363 O\n0.080014 0.091838 0.643042 O\n0.066973 0.587385 0.129654 O\n0.070309 0.582632 0.626270 O\n0.561500 0.085312 0.129521 O\n0.565738 0.079728 0.633742 O\n0.560778 0.583518 0.127923 O\n0.561011 0.581869 0.623394 O\n0.441526 0.414815 0.367250 O\n0.448674 0.417363 0.876123 O\n0.434797 0.924579 0.367885 O\n0.442514 0.916589 0.874222 O\n0.934040 0.412373 0.369080 O\n0.937827 0.398274 0.858407 O\n0.938148 0.925291 0.369154 O\n0.936425 0.922420 0.870346 O\n0.313194 0.286648 0.130700 O\n0.323077 0.296170 0.624229 O\n0.313282 0.783824 0.128713 O\n0.320770 0.794247 0.626827 O\n0.817635 0.287209 0.132187 O\n0.829817 0.292221 0.644526 O\n0.822558 0.793211 0.131137 O\n0.819995 0.805479 0.632635 O\n0.184563 0.194139 0.364205 O\n0.189900 0.200285 0.857713 O\n0.182359 0.704497 0.368355 O\n0.192388 0.709202 0.874444 O\n0.678323 0.195538 0.371876 O\n0.686870 0.196790 0.868421 O\n0.680365 0.700760 0.369608 O\n0.695977 0.715061 0.879066 O\n0.457916 0.024322 0.241213 O\n0.437369 0.071417 0.751311 O\n0.474967 0.516350 0.241525 O\n0.429479 0.575651 0.751632 O\n0.959628 0.032912 0.240642 O\n0.943529 0.053656 0.751647 O\n0.986384 0.506149 0.247660 O\n0.929573 0.551614 0.750969 O\n0.233710 0.482010 0.250669 O\n0.178602 0.426487 0.750415 O\n0.204867 0.955804 0.241053 O\n0.174828 0.936769 0.750165 O\n0.738374 0.496601 0.248989 O\n0.696262 0.444116 0.751845 O\n0.726437 0.990211 0.249771 O\n0.690991 0.952870 0.750479 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.495118423487425,
"density_atomic": 0.07147712834042573,
"volume": 2014.630460728192,
"volume_molar": 8.425269592978351,
"formula_full": "Sr28 Ca4 Ti28 Mn4 O80",
"formula_reduced": "Sr7CaTi7MnO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1172.49426159,
"energy_per_atom": -8.142321261041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1110.86226159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9610046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.846000Z",
"spacegroup": 1
},
{
"id": "mp-1227843",
"created_at": "2022-09-04T14:48:04.001036Z",
"structure_string": "Ba2 Sr2 Pb4 O12\n1.0\n6.073284 0.000000 0.000000\n0.000000 6.138756 0.000000\n0.000000 0.000000 8.612219\nBa Sr Pb O\n2 2 4 12\ndirect\n0.260012 0.965389 0.000000 Ba\n0.739988 0.465389 0.000000 Ba\n0.242521 0.042929 0.500000 Sr\n0.757479 0.542929 0.500000 Sr\n0.250395 0.499792 0.744028 Pb\n0.749605 0.999792 0.255972 Pb\n0.250395 0.499792 0.255972 Pb\n0.749605 0.999792 0.744028 Pb\n0.041250 0.787255 0.694949 O\n0.958750 0.287255 0.305051 O\n0.457565 0.206887 0.215697 O\n0.542435 0.706887 0.784303 O\n0.457565 0.206887 0.784303 O\n0.542435 0.706887 0.215697 O\n0.041250 0.787255 0.305051 O\n0.958750 0.287255 0.694949 O\n0.179486 0.511273 0.000000 O\n0.820514 0.011273 0.000000 O\n0.346125 0.456140 0.500000 O\n0.653875 0.956140 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Sr",
"density": 7.605893941463241,
"density_atomic": 0.06228894410006486,
"volume": 321.08426766507307,
"volume_molar": 9.668073278502932,
"formula_full": "Ba2 Sr2 Pb4 O12",
"formula_reduced": "BaSr(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -123.95247131,
"energy_per_atom": -6.197623565500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.70847131,
"band_gap": 0.5665,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.849000Z",
"spacegroup": 26
},
{
"id": "mp-1043644",
"created_at": "2022-09-04T14:48:12.136431Z",
"structure_string": "Mg1 Sn4 O8\n1.0\n5.406721 -3.312609 0.000000\n5.406721 3.312609 0.000000\n3.377140 0.000000 5.366650\nMg Sn O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.302752 0.735528 0.735528 O\n0.264472 0.264472 0.697248 O\n0.697248 0.264472 0.264472 O\n0.264472 0.697248 0.264472 O\n0.263524 0.263524 0.263524 O\n0.736476 0.736476 0.736476 O\n0.735528 0.302752 0.735528 O\n0.735528 0.735528 0.302752 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 5.417218244415178,
"density_atomic": 0.0676247927478048,
"volume": 192.2371880455338,
"volume_molar": 8.905226197821491,
"formula_full": "Mg1 Sn4 O8",
"formula_reduced": "Mg(SnO2)4",
"formula_anonymous": "AB4C8",
"energy": -82.96476827,
"energy_per_atom": -6.381905251538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.46876827,
"band_gap": 0.5072999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.851000Z",
"spacegroup": 166
}
]
}