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{
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{
"id": "mp-1203461",
"created_at": "2022-09-04T14:46:24.591978Z",
"structure_string": "Rb8 Eu4 Ga4 Si16 O48\n1.0\n3.732336 13.741020 0.000000\n-3.732336 13.741020 0.000000\n0.000000 8.348745 12.648611\nRb Eu Ga Si O\n8 4 4 16 48\ndirect\n0.193840 0.189772 0.034863 Rb\n0.810228 0.806160 0.465137 Rb\n0.806160 0.810228 0.965137 Rb\n0.189772 0.193840 0.534863 Rb\n0.725284 0.203973 0.455451 Rb\n0.796027 0.274716 0.044549 Rb\n0.274716 0.796027 0.544549 Rb\n0.203973 0.725284 0.955451 Rb\n0.014230 0.448050 0.749937 Eu\n0.551950 0.985770 0.750063 Eu\n0.985770 0.551950 0.250063 Eu\n0.448050 0.014230 0.249937 Eu\n0.267258 0.873163 0.272361 Ga\n0.126837 0.732742 0.227639 Ga\n0.732742 0.126837 0.727639 Ga\n0.873163 0.267258 0.772361 Ga\n0.693381 0.640133 0.992621 Si\n0.359867 0.306619 0.507379 Si\n0.306619 0.359867 0.007379 Si\n0.640133 0.693381 0.492621 Si\n0.206694 0.669377 0.422788 Si\n0.330623 0.793306 0.077212 Si\n0.793306 0.330623 0.577212 Si\n0.669377 0.206694 0.922788 Si\n0.023572 0.738411 0.661320 Si\n0.261589 0.976428 0.838680 Si\n0.976428 0.261589 0.338680 Si\n0.738411 0.023572 0.161320 Si\n0.316192 0.360819 0.794756 Si\n0.639181 0.683808 0.705244 Si\n0.683808 0.639181 0.205244 Si\n0.360819 0.316192 0.294756 Si\n0.875648 0.469171 0.925685 O\n0.530829 0.124352 0.574315 O\n0.124352 0.530829 0.074315 O\n0.469171 0.875648 0.425685 O\n0.765923 0.582341 0.090584 O\n0.417659 0.234077 0.409416 O\n0.234077 0.417659 0.909416 O\n0.582341 0.765923 0.590584 O\n0.069583 0.792298 0.344368 O\n0.207702 0.930417 0.155632 O\n0.930417 0.207702 0.655632 O\n0.792298 0.069583 0.844368 O\n0.328569 0.682907 0.375885 O\n0.317093 0.671431 0.124115 O\n0.671431 0.317093 0.624115 O\n0.682907 0.328569 0.875885 O\n0.064797 0.756593 0.532288 O\n0.243407 0.935203 0.967712 O\n0.935203 0.243407 0.467712 O\n0.756593 0.064797 0.032288 O\n0.231511 0.542944 0.700797 O\n0.457056 0.768489 0.799203 O\n0.768489 0.457056 0.299203 O\n0.542944 0.231511 0.200797 O\n0.892521 0.735535 0.724017 O\n0.264465 0.107479 0.775983 O\n0.107479 0.264465 0.275983 O\n0.735535 0.892521 0.224017 O\n0.939618 0.912725 0.669708 O\n0.087275 0.060382 0.830292 O\n0.060382 0.087275 0.330292 O\n0.912725 0.939618 0.169708 O\n0.578212 0.846115 0.926619 O\n0.153885 0.421788 0.573381 O\n0.421788 0.153885 0.073381 O\n0.846115 0.578212 0.426619 O\n0.554871 0.640532 0.054754 O\n0.359468 0.445129 0.445246 O\n0.445129 0.359468 0.945246 O\n0.640532 0.554871 0.554754 O\n0.547550 0.173468 0.769777 O\n0.826532 0.452450 0.730223 O\n0.452450 0.826532 0.230223 O\n0.173468 0.547550 0.269777 O\n0.258938 0.297847 0.799273 O\n0.702153 0.741062 0.700727 O\n0.741062 0.702153 0.200727 O\n0.297847 0.258938 0.299273 O\n",
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"elements": [
"Rb",
"Eu",
"Ga",
"Si",
"O"
],
"chemical_system": "Eu-Ga-O-Rb-Si",
"density": 3.5681473846864384,
"density_atomic": 0.06166197764865788,
"volume": 1297.3959488589524,
"volume_molar": 9.766376281852967,
"formula_full": "Rb8 Eu4 Ga4 Si16 O48",
"formula_reduced": "Rb2EuGa(SiO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -613.06894919,
"energy_per_atom": -7.663361864875,
"energy_above_hull": null,
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"energy_uncorrected": -580.09294919,
"band_gap": 0.6622999999999999,
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"updated_at": "2021-11-28T01:37:33.983000Z",
"spacegroup": 15
},
{
"id": "mp-570539",
"created_at": "2022-09-04T14:46:19.771554Z",
"structure_string": "Rb24 As56\n1.0\n13.397770 0.000000 0.000000\n0.000000 7.797220 0.000000\n0.000000 0.877785 27.559130\nRb As\n24 56\ndirect\n0.950611 0.104926 0.099541 Rb\n0.105037 0.185392 0.264188 Rb\n0.551885 0.187111 0.951759 Rb\n0.948115 0.187111 0.451759 Rb\n0.978604 0.290346 0.626739 Rb\n0.621438 0.586692 0.704834 Rb\n0.894963 0.814608 0.735812 Rb\n0.841309 0.390397 0.934169 Rb\n0.450611 0.895074 0.400459 Rb\n0.605037 0.814608 0.235812 Rb\n0.051885 0.812889 0.548241 Rb\n0.549389 0.104926 0.599541 Rb\n0.049389 0.895074 0.900459 Rb\n0.158691 0.609603 0.065831 Rb\n0.021396 0.709654 0.373261 Rb\n0.121438 0.413308 0.795166 Rb\n0.341309 0.609603 0.565831 Rb\n0.448115 0.812889 0.048241 Rb\n0.878562 0.586692 0.204834 Rb\n0.521396 0.290346 0.126739 Rb\n0.394963 0.185392 0.764188 Rb\n0.378562 0.413308 0.295166 Rb\n0.658691 0.390397 0.434169 Rb\n0.478604 0.709654 0.873261 Rb\n0.392925 0.810585 0.688277 As\n0.802402 0.983016 0.578986 As\n0.841151 0.721362 0.467837 As\n0.687565 0.260548 0.229416 As\n0.892925 0.189415 0.811723 As\n0.196265 0.306222 0.390674 As\n0.803735 0.693778 0.609326 As\n0.283335 0.544159 0.698226 As\n0.187565 0.739452 0.270584 As\n0.158265 0.452411 0.932568 As\n0.341151 0.278638 0.032163 As\n0.868068 0.059926 0.313753 As\n0.331721 0.919974 0.273481 As\n0.791017 0.977488 0.850590 As\n0.124778 0.634878 0.667771 As\n0.582894 0.765360 0.517147 As\n0.716665 0.455841 0.301774 As\n0.107075 0.810585 0.188277 As\n0.302402 0.016984 0.921014 As\n0.303735 0.306222 0.890674 As\n0.917106 0.765360 0.017147 As\n0.770333 0.943213 0.998522 As\n0.708983 0.977488 0.350590 As\n0.208983 0.022512 0.149410 As\n0.696265 0.693778 0.109326 As\n0.131932 0.940074 0.686247 As\n0.631932 0.059926 0.813753 As\n0.841735 0.547589 0.067432 As\n0.291017 0.022512 0.649410 As\n0.607075 0.189415 0.311723 As\n0.831721 0.080026 0.226519 As\n0.875222 0.365122 0.332229 As\n0.812435 0.260548 0.729416 As\n0.668279 0.080026 0.726519 As\n0.341735 0.452411 0.432568 As\n0.624778 0.365122 0.832229 As\n0.417106 0.234640 0.482853 As\n0.658265 0.547589 0.567432 As\n0.375222 0.634878 0.167771 As\n0.082894 0.234640 0.982853 As\n0.229667 0.056787 0.001478 As\n0.334958 0.483988 0.966769 As\n0.197598 0.016984 0.421014 As\n0.216665 0.544159 0.198226 As\n0.168279 0.919974 0.773481 As\n0.312435 0.739452 0.770584 As\n0.665042 0.516012 0.033231 As\n0.658849 0.721362 0.967837 As\n0.270333 0.056787 0.501478 As\n0.158849 0.278638 0.532163 As\n0.729667 0.943213 0.498522 As\n0.697598 0.983016 0.078986 As\n0.368068 0.940074 0.186247 As\n0.165042 0.483988 0.466769 As\n0.834958 0.516012 0.533231 As\n0.783335 0.455841 0.801774 As\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Rb",
"As"
],
"chemical_system": "As-Rb",
"density": 3.6030596162681365,
"density_atomic": 0.02778767286936226,
"volume": 2878.9744422320905,
"volume_molar": 21.671986669455173,
"formula_full": "Rb24 As56",
"formula_reduced": "Rb3As7",
"formula_anonymous": "A3B7",
"energy": -313.35027233,
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"updated_at": "2021-11-28T01:37:28.439000Z",
"spacegroup": 14
},
{
"id": "mp-1201741",
"created_at": "2022-09-04T14:46:23.326811Z",
"structure_string": "Dy4 Re12 O64\n1.0\n8.615844 0.000000 0.000000\n0.000000 11.441009 0.000000\n0.000000 0.000000 14.678411\nDy Re O\n4 12 64\ndirect\n0.768362 0.243442 0.672318 Dy\n0.231638 0.743442 0.327682 Dy\n0.268362 0.743442 0.827682 Dy\n0.731638 0.243442 0.172318 Dy\n0.097392 0.998895 0.670511 Re\n0.902608 0.498895 0.329489 Re\n0.597392 0.498895 0.829489 Re\n0.402608 0.998895 0.170511 Re\n0.100811 0.411616 0.817076 Re\n0.899189 0.911616 0.182924 Re\n0.600811 0.911616 0.682924 Re\n0.399189 0.411616 0.317076 Re\n0.812136 0.101986 0.917695 Re\n0.187864 0.601986 0.082305 Re\n0.312136 0.601986 0.582305 Re\n0.687864 0.101986 0.417695 Re\n0.027562 0.929178 0.574313 O\n0.972438 0.429178 0.425687 O\n0.527562 0.429178 0.925687 O\n0.472438 0.929178 0.074313 O\n0.962916 0.109962 0.702599 O\n0.037084 0.609962 0.297401 O\n0.462916 0.609962 0.797401 O\n0.537084 0.109962 0.202599 O\n0.771539 0.565469 0.855913 O\n0.228461 0.065469 0.144087 O\n0.271539 0.065469 0.644087 O\n0.728461 0.565469 0.355913 O\n0.128096 0.896587 0.760356 O\n0.871904 0.396587 0.239644 O\n0.628096 0.396587 0.739644 O\n0.371904 0.896587 0.260356 O\n0.033532 0.381069 0.925476 O\n0.966468 0.881069 0.074524 O\n0.533532 0.881069 0.574524 O\n0.466468 0.381069 0.425476 O\n0.771900 0.833685 0.698800 O\n0.228100 0.333685 0.301200 O\n0.271900 0.333685 0.801200 O\n0.728100 0.833685 0.198800 O\n0.957512 0.367264 0.736673 O\n0.042488 0.867263 0.263327 O\n0.457512 0.867263 0.763327 O\n0.542488 0.367264 0.236673 O\n0.141138 0.563764 0.809742 O\n0.858862 0.063764 0.190258 O\n0.641138 0.063764 0.690258 O\n0.358862 0.563764 0.309742 O\n0.746049 0.156227 0.526820 O\n0.253951 0.656227 0.473180 O\n0.246049 0.656227 0.973180 O\n0.753951 0.156227 0.026820 O\n0.257047 0.702859 0.667888 O\n0.742953 0.202859 0.332112 O\n0.757047 0.202859 0.832112 O\n0.242953 0.702859 0.167888 O\n0.219778 0.470671 0.606586 O\n0.780222 0.970671 0.393414 O\n0.719778 0.970671 0.893414 O\n0.280222 0.470671 0.106586 O\n0.011141 0.080622 0.913872 O\n0.988859 0.580622 0.086128 O\n0.511141 0.580622 0.586128 O\n0.488859 0.080622 0.413872 O\n0.758236 0.415748 0.577801 O\n0.241764 0.915748 0.422199 O\n0.258236 0.915748 0.922199 O\n0.741764 0.415748 0.077801 O\n0.910637 0.656546 0.587328 O\n0.089363 0.156546 0.412672 O\n0.410637 0.156546 0.912672 O\n0.589363 0.656546 0.087328 O\n0.001846 0.761819 0.879430 O\n0.998154 0.261819 0.120570 O\n0.501846 0.261819 0.620570 O\n0.498154 0.761819 0.379430 O\n0.013318 0.270593 0.576865 O\n0.986682 0.770593 0.423135 O\n0.513318 0.770593 0.923135 O\n0.486682 0.270593 0.076865 O\n",
"nsites": 80,
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"elements": [
"Dy",
"Re",
"O"
],
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"density": 4.485511463636727,
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"volume": 1446.908933595471,
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"formula_full": "Dy4 Re12 O64",
"formula_reduced": "DyRe3O16",
"formula_anonymous": "AB3C16",
"energy": -601.16866436,
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"spacegroup": 33
},
{
"id": "mp-531604",
"created_at": "2022-09-04T14:46:20.129284Z",
"structure_string": "Li20 Mn20 O40\n1.0\n2.880746 23.620565 0.000000\n-2.880746 23.620565 0.000000\n0.000000 0.701741 5.718633\nLi Mn O\n20 20 40\ndirect\n0.200095 0.200095 0.793950 Li\n0.402630 0.898584 0.597192 Li\n0.898584 0.402630 0.597192 Li\n0.601029 0.601029 0.392756 Li\n0.200238 0.200238 0.301741 Li\n0.800887 0.302583 0.192068 Li\n0.302583 0.800887 0.192068 Li\n0.005666 0.494135 0.996316 Li\n0.601239 0.601239 0.897667 Li\n0.203322 0.698101 0.789536 Li\n0.698101 0.203322 0.789536 Li\n0.000328 0.000328 0.985111 Li\n0.003164 0.003164 0.487211 Li\n0.605829 0.095056 0.390724 Li\n0.095056 0.605829 0.390724 Li\n0.399877 0.399877 0.585280 Li\n0.400783 0.400783 0.092406 Li\n0.799350 0.799350 0.187569 Li\n0.801884 0.801884 0.691994 Li\n0.494135 0.005666 0.996316 Li\n0.702046 0.702046 0.795245 Mn\n0.102490 0.102490 0.393792 Mn\n0.701960 0.701960 0.296042 Mn\n0.401065 0.903325 0.095474 Mn\n0.903325 0.401065 0.095474 Mn\n0.502721 0.502721 0.989641 Mn\n0.102414 0.102414 0.894000 Mn\n0.300364 0.804910 0.692100 Mn\n0.804910 0.300364 0.692100 Mn\n0.902376 0.902376 0.587924 Mn\n0.502573 0.502573 0.489912 Mn\n0.701641 0.203378 0.288891 Mn\n0.203378 0.701641 0.288891 Mn\n0.302019 0.302019 0.191719 Mn\n0.902229 0.902229 0.088668 Mn\n0.103670 0.600570 0.890100 Mn\n0.600570 0.103670 0.890100 Mn\n0.301914 0.301914 0.692394 Mn\n0.503058 0.000841 0.494788 Mn\n0.000841 0.503058 0.494788 Mn\n0.752044 0.752044 0.725611 O\n0.471035 0.933752 0.545202 O\n0.933752 0.471035 0.545202 O\n0.152692 0.152692 0.326198 O\n0.652580 0.652580 0.326352 O\n0.752351 0.752351 0.262793 O\n0.869455 0.336196 0.143714 O\n0.336196 0.869455 0.143714 O\n0.471119 0.933738 0.045331 O\n0.933738 0.471119 0.045331 O\n0.553253 0.553253 0.922710 O\n0.053435 0.053435 0.922259 O\n0.152746 0.152746 0.863739 O\n0.652513 0.652513 0.864003 O\n0.270370 0.736481 0.738908 O\n0.736481 0.270370 0.738908 O\n0.869716 0.336377 0.643178 O\n0.336377 0.869716 0.643178 O\n0.952400 0.952400 0.519862 O\n0.453319 0.453319 0.519304 O\n0.553284 0.553284 0.460050 O\n0.052879 0.052879 0.460253 O\n0.671959 0.133637 0.337745 O\n0.133637 0.671959 0.337745 O\n0.269949 0.736200 0.239153 O\n0.736200 0.269949 0.239153 O\n0.352541 0.352541 0.120970 O\n0.852940 0.852940 0.120279 O\n0.952951 0.952951 0.056732 O\n0.453162 0.453162 0.056799 O\n0.073489 0.531812 0.941348 O\n0.531812 0.073489 0.941348 O\n0.671901 0.133252 0.837879 O\n0.133252 0.671901 0.837879 O\n0.252495 0.252495 0.725428 O\n0.352527 0.352527 0.658204 O\n0.852239 0.852239 0.658377 O\n0.073082 0.531677 0.441538 O\n0.531677 0.073082 0.441538 O\n0.252452 0.252452 0.262918 O\n",
"nsites": 80,
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"elements": [
"Li",
"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.006127192969279,
"density_atomic": 0.10279512431015826,
"volume": 778.2470281238267,
"volume_molar": 5.858391436766705,
"formula_full": "Li20 Mn20 O40",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:19.804000Z",
"spacegroup": 8
},
{
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