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{
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{
"id": "mp-554033",
"created_at": "2022-09-04T14:40:56.624574Z",
"structure_string": "Na24 Si32 O76\n1.0\n23.759933 0.000000 0.000000\n0.000000 4.962806 0.000000\n0.000000 0.031330 15.587663\nNa Si O\n24 32 76\ndirect\n0.229058 0.260408 0.507622 Na\n0.483377 0.766051 0.572393 Na\n0.049923 0.260801 0.472053 Na\n0.400434 0.237193 0.605315 Na\n0.638872 0.264395 0.043194 Na\n0.983377 0.233949 0.927607 Na\n0.549923 0.739199 0.027947 Na\n0.729058 0.739592 0.992378 Na\n0.819949 0.265104 0.967963 Na\n0.450077 0.260801 0.972053 Na\n0.900434 0.762807 0.894685 Na\n0.270942 0.260408 0.007622 Na\n0.599566 0.762807 0.394685 Na\n0.861128 0.264395 0.543194 Na\n0.950077 0.739199 0.527947 Na\n0.099566 0.237193 0.105315 Na\n0.516623 0.233949 0.427607 Na\n0.180051 0.734896 0.032037 Na\n0.770942 0.739592 0.492378 Na\n0.680051 0.265104 0.467963 Na\n0.319949 0.734896 0.532037 Na\n0.016623 0.766051 0.072393 Na\n0.361128 0.735605 0.956806 Na\n0.138872 0.735605 0.456806 Na\n0.283998 0.295130 0.252141 Si\n0.805888 0.202652 0.361919 Si\n0.394942 0.698699 0.733816 Si\n0.716002 0.704870 0.747859 Si\n0.635455 0.803053 0.588512 Si\n0.493147 0.789859 0.856627 Si\n0.006853 0.789859 0.356627 Si\n0.566000 0.299557 0.825816 Si\n0.066000 0.700443 0.674184 Si\n0.061657 0.697457 0.879883 Si\n0.934000 0.299557 0.325816 Si\n0.658561 0.801723 0.177136 Si\n0.364545 0.196947 0.411488 Si\n0.993147 0.210141 0.643373 Si\n0.506853 0.210141 0.143373 Si\n0.694112 0.202652 0.861919 Si\n0.938343 0.302543 0.120117 Si\n0.305888 0.797348 0.138081 Si\n0.894942 0.301301 0.766184 Si\n0.561657 0.302543 0.620117 Si\n0.438343 0.697457 0.379883 Si\n0.605058 0.301301 0.266184 Si\n0.341439 0.198277 0.822864 Si\n0.864545 0.803053 0.088512 Si\n0.841439 0.801723 0.677136 Si\n0.135455 0.196947 0.911488 Si\n0.158561 0.198277 0.322864 Si\n0.434000 0.700443 0.174184 Si\n0.194112 0.797348 0.638081 Si\n0.216002 0.295130 0.752141 Si\n0.105058 0.698699 0.233816 Si\n0.783998 0.704870 0.247859 Si\n0.173702 0.264715 0.992976 O\n0.071086 0.729158 0.776679 O\n0.514535 0.108437 0.859856 O\n0.957819 0.266524 0.558425 O\n0.854265 0.120880 0.702200 O\n0.326298 0.264715 0.492976 O\n0.961121 0.261022 0.735358 O\n0.222003 0.729791 0.547382 O\n0.428914 0.729158 0.276679 O\n0.014535 0.891563 0.640144 O\n0.335213 0.222437 0.316721 O\n0.608946 0.241537 0.366815 O\n0.277997 0.729791 0.047382 O\n0.877901 0.621229 0.747502 O\n0.422588 0.382600 0.407123 O\n0.571086 0.270842 0.723321 O\n0.777997 0.270209 0.452618 O\n0.854799 0.748272 0.578003 O\n0.622099 0.621229 0.247502 O\n0.673702 0.735285 0.507024 O\n0.712214 0.392589 0.779900 O\n0.835213 0.777563 0.183279 O\n0.552166 0.609160 0.855247 O\n0.577412 0.617400 0.592877 O\n0.645201 0.748272 0.078003 O\n0.928914 0.270842 0.223321 O\n0.538879 0.261022 0.235358 O\n0.274306 0.249825 0.803717 O\n0.624579 0.212482 0.873107 O\n0.711647 0.890426 0.834710 O\n0.826298 0.735285 0.007024 O\n0.664787 0.777563 0.683279 O\n0.112154 0.883601 0.923765 O\n0.287786 0.607411 0.220100 O\n0.461121 0.738978 0.764642 O\n0.999689 0.237967 0.083725 O\n0.391054 0.758463 0.633185 O\n0.377901 0.378771 0.752498 O\n0.774306 0.750175 0.696283 O\n0.354265 0.879120 0.797800 O\n0.122099 0.378771 0.252498 O\n0.387846 0.883601 0.423765 O\n0.000311 0.762033 0.916275 O\n0.500311 0.237967 0.583725 O\n0.725694 0.750175 0.196283 O\n0.145735 0.879120 0.297800 O\n0.947834 0.609160 0.355247 O\n0.722003 0.270209 0.952618 O\n0.887846 0.116399 0.076235 O\n0.788353 0.890426 0.334710 O\n0.164787 0.222437 0.816721 O\n0.457819 0.733476 0.941575 O\n0.077412 0.382600 0.907123 O\n0.645735 0.120880 0.202200 O\n0.108946 0.758463 0.133185 O\n0.985465 0.108437 0.359856 O\n0.145201 0.251728 0.421997 O\n0.211647 0.109574 0.665290 O\n0.875421 0.212482 0.373107 O\n0.787786 0.392589 0.279900 O\n0.124579 0.787518 0.626893 O\n0.375421 0.787518 0.126893 O\n0.542181 0.266524 0.058425 O\n0.042181 0.733476 0.441575 O\n0.354799 0.251728 0.921997 O\n0.499689 0.762033 0.416275 O\n0.225694 0.249825 0.303717 O\n0.447834 0.390840 0.144753 O\n0.891054 0.241537 0.866815 O\n0.612154 0.116399 0.576235 O\n0.485465 0.891563 0.140144 O\n0.288353 0.109574 0.165290 O\n0.212214 0.607411 0.720100 O\n0.052166 0.390840 0.644753 O\n0.922588 0.617400 0.092877 O\n0.038879 0.738978 0.264642 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.4089522245478143,
"density_atomic": 0.07181586784860498,
"volume": 1838.0339046834213,
"volume_molar": 8.38552946640605,
"formula_full": "Na24 Si32 O76",
"formula_reduced": "Na6Si8O19",
"formula_anonymous": "A6B8C19",
"energy": -972.93024446,
"energy_per_atom": -7.370683670151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.71824446,
"band_gap": 4.459099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.042366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.359000Z",
"spacegroup": 14
},
{
"id": "mp-680306",
"created_at": "2022-09-04T14:39:35.380177Z",
"structure_string": "Rb56 Si40 O68\n1.0\n8.000233 0.000000 0.000000\n0.000000 14.730443 0.000000\n0.000000 6.954067 32.231335\nRb Si O\n56 40 68\ndirect\n0.946438 0.204049 0.742495 Rb\n0.402340 0.420937 0.287667 Rb\n0.361448 0.799440 0.639311 Rb\n0.030604 0.177936 0.628549 Rb\n0.136668 0.574024 0.215341 Rb\n0.097660 0.920937 0.787667 Rb\n0.861448 0.700560 0.860689 Rb\n0.098715 0.209040 0.855418 Rb\n0.401285 0.709040 0.355418 Rb\n0.011037 0.705512 0.741866 Rb\n0.632300 0.856559 0.527756 Rb\n0.457358 0.050999 0.933876 Rb\n0.902340 0.079063 0.212333 Rb\n0.509756 0.491755 0.066359 Rb\n0.363332 0.074024 0.715341 Rb\n0.597660 0.579063 0.712333 Rb\n0.629317 0.626622 0.467063 Rb\n0.490244 0.508245 0.933641 Rb\n0.870683 0.126622 0.967063 Rb\n0.042642 0.550999 0.433876 Rb\n0.444976 0.552520 0.609852 Rb\n0.598715 0.290960 0.644582 Rb\n0.370683 0.373378 0.532937 Rb\n0.947907 0.680536 0.615614 Rb\n0.129317 0.873378 0.032937 Rb\n0.469396 0.677936 0.128549 Rb\n0.132300 0.643441 0.972244 Rb\n0.553562 0.704049 0.242495 Rb\n0.901285 0.790960 0.144582 Rb\n0.863332 0.425976 0.784659 Rb\n0.552093 0.180536 0.115614 Rb\n0.969396 0.822064 0.371451 Rb\n0.516225 0.050400 0.608185 Rb\n0.052093 0.319464 0.384386 Rb\n0.488963 0.205512 0.241866 Rb\n0.867700 0.356559 0.027756 Rb\n0.367700 0.143441 0.472244 Rb\n0.944976 0.947480 0.890148 Rb\n0.530604 0.322064 0.871451 Rb\n0.638552 0.200560 0.360689 Rb\n0.983775 0.550400 0.108185 Rb\n0.483775 0.949600 0.391815 Rb\n0.009756 0.008245 0.433641 Rb\n0.053562 0.795951 0.257505 Rb\n0.555024 0.447480 0.390148 Rb\n0.511037 0.794488 0.758134 Rb\n0.138552 0.299440 0.139311 Rb\n0.055024 0.052520 0.109852 Rb\n0.990244 0.991755 0.566359 Rb\n0.636668 0.925976 0.284659 Rb\n0.016225 0.449600 0.891815 Rb\n0.446438 0.295951 0.757505 Rb\n0.988963 0.294488 0.258134 Rb\n0.542642 0.949001 0.066124 Rb\n0.957358 0.449001 0.566124 Rb\n0.447907 0.819464 0.884386 Rb\n0.104623 0.935393 0.675840 Si\n0.816366 0.474478 0.301345 Si\n0.762238 0.854308 0.654044 Si\n0.706881 0.145650 0.840559 Si\n0.395377 0.435393 0.175840 Si\n0.270845 0.154203 0.020171 Si\n0.293119 0.854350 0.159441 Si\n0.237762 0.145692 0.345956 Si\n0.227506 0.985571 0.298214 Si\n0.895377 0.064607 0.324160 Si\n0.737762 0.354308 0.154044 Si\n0.641133 0.939722 0.173675 Si\n0.514343 0.247882 0.992515 Si\n0.772494 0.014429 0.701786 Si\n0.485657 0.752118 0.007485 Si\n0.789052 0.180521 0.476340 Si\n0.210948 0.819479 0.523660 Si\n0.710948 0.680521 0.976340 Si\n0.262238 0.645692 0.845956 Si\n0.255914 0.772445 0.457464 Si\n0.858867 0.439722 0.673675 Si\n0.727506 0.514429 0.201786 Si\n0.770845 0.345797 0.479829 Si\n0.604623 0.564607 0.824160 Si\n0.183634 0.525522 0.698655 Si\n0.141133 0.560278 0.326325 Si\n0.744086 0.227555 0.542536 Si\n0.229155 0.654203 0.520171 Si\n0.206881 0.354350 0.659441 Si\n0.985657 0.747882 0.492515 Si\n0.729155 0.845797 0.979829 Si\n0.014343 0.252118 0.507485 Si\n0.755914 0.727555 0.042536 Si\n0.289052 0.319479 0.023660 Si\n0.793119 0.645650 0.340559 Si\n0.316366 0.025522 0.198655 Si\n0.272494 0.485571 0.798214 Si\n0.358867 0.060278 0.826325 Si\n0.244086 0.272445 0.957464 Si\n0.683634 0.974478 0.801345 Si\n0.706594 0.885749 0.605750 O\n0.247298 0.622021 0.671373 O\n0.004111 0.636805 0.339812 O\n0.723248 0.980934 0.751487 O\n0.520739 0.504247 0.198936 O\n0.762228 0.247270 0.815231 O\n0.737772 0.747270 0.315231 O\n0.790826 0.617173 0.182736 O\n0.978672 0.511847 0.695860 O\n0.722971 0.625031 0.788976 O\n0.803393 0.997602 0.362987 O\n0.495889 0.136805 0.839812 O\n0.264313 0.614444 0.290491 O\n0.020739 0.995753 0.301064 O\n0.223248 0.519066 0.748513 O\n0.752702 0.377979 0.328627 O\n0.478672 0.988153 0.804140 O\n0.028031 0.135861 0.342284 O\n0.793406 0.385749 0.105750 O\n0.222971 0.874969 0.711024 O\n0.277029 0.374969 0.211024 O\n0.773481 0.499818 0.632086 O\n0.185607 0.565480 0.820195 O\n0.696607 0.497602 0.862987 O\n0.237772 0.752730 0.184769 O\n0.764313 0.885556 0.209509 O\n0.521328 0.011847 0.195860 O\n0.685607 0.934520 0.679805 O\n0.735687 0.385556 0.709509 O\n0.979261 0.004247 0.698936 O\n0.209174 0.382827 0.817264 O\n0.262228 0.252730 0.684769 O\n0.971969 0.864139 0.657716 O\n0.814393 0.434520 0.179805 O\n0.747298 0.877979 0.828627 O\n0.297016 0.247305 0.322161 O\n0.235687 0.114444 0.790491 O\n0.252702 0.122021 0.171373 O\n0.273481 0.000182 0.867914 O\n0.290826 0.882827 0.317264 O\n0.772974 0.119553 0.888034 O\n0.276470 0.434668 0.685831 O\n0.206594 0.614251 0.894250 O\n0.272974 0.380447 0.611966 O\n0.223530 0.934668 0.185831 O\n0.303393 0.502398 0.137013 O\n0.727026 0.619553 0.388034 O\n0.471969 0.635861 0.842284 O\n0.709174 0.117173 0.682736 O\n0.479261 0.495753 0.801064 O\n0.777029 0.125031 0.288976 O\n0.995889 0.363195 0.660188 O\n0.702984 0.752695 0.677839 O\n0.196607 0.002398 0.637013 O\n0.776470 0.065332 0.814169 O\n0.276752 0.019066 0.248513 O\n0.776752 0.480934 0.251487 O\n0.314393 0.065480 0.320195 O\n0.226519 0.500182 0.367914 O\n0.528031 0.364139 0.157716 O\n0.723530 0.565332 0.314169 O\n0.293406 0.114251 0.394250 O\n0.021328 0.488153 0.304140 O\n0.797016 0.252695 0.177839 O\n0.504111 0.863195 0.160188 O\n0.726519 0.999818 0.132086 O\n0.202984 0.747305 0.822161 O\n0.227026 0.880447 0.111966 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.0591444456892707,
"density_atomic": 0.04317646779414221,
"volume": 3798.365368420666,
"volume_molar": 13.947738357645434,
"formula_full": "Rb56 Si40 O68",
"formula_reduced": "Rb14Si10O17",
"formula_anonymous": "A10B14C17",
"energy": -967.14364855,
"energy_per_atom": -5.897217369207317,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -920.42764855,
"band_gap": 1.4386,
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"total_magnetization": 0.0050668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.863000Z",
"spacegroup": 14
},
{
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{
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"id": "mp-555502",
"created_at": "2022-09-04T14:48:14.927090Z",
"structure_string": "Pr20 Ti16 Fe4 O68\n1.0\n5.540644 0.000000 0.000000\n0.000000 7.786516 0.000000\n0.000000 3.921189 31.918929\nPr Ti Fe O\n20 16 4 68\ndirect\n0.481417 0.211249 0.580168 Pr\n0.981417 0.788751 0.919832 Pr\n0.954582 0.645469 0.700408 Pr\n0.045418 0.354531 0.299592 Pr\n0.386668 0.856506 0.779279 Pr\n0.001053 0.701148 0.095503 Pr\n0.992207 0.745412 0.507295 Pr\n0.498947 0.701148 0.595503 Pr\n0.998947 0.298852 0.904497 Pr\n0.507793 0.745412 0.007295 Pr\n0.501053 0.298852 0.404497 Pr\n0.492207 0.254588 0.992705 Pr\n0.018583 0.211249 0.080168 Pr\n0.007793 0.254588 0.492705 Pr\n0.454582 0.354531 0.799592 Pr\n0.613332 0.143494 0.220721 Pr\n0.545418 0.645469 0.200408 Pr\n0.886668 0.143494 0.720721 Pr\n0.113332 0.856506 0.279279 Pr\n0.518583 0.788751 0.419832 Pr\n0.984311 0.954860 0.593087 Ti\n0.012761 0.546154 0.405935 Ti\n0.515689 0.954860 0.093087 Ti\n0.445830 0.409062 0.678813 Ti\n0.456359 0.924015 0.676180 Ti\n0.554170 0.590938 0.321187 Ti\n0.043641 0.924015 0.176180 Ti\n0.484311 0.045140 0.906913 Ti\n0.487239 0.546154 0.905935 Ti\n0.945830 0.590938 0.821187 Ti\n0.512761 0.453846 0.094065 Ti\n0.015689 0.045140 0.406913 Ti\n0.987239 0.453846 0.594065 Ti\n0.054170 0.409062 0.178813 Ti\n0.543641 0.075985 0.323820 Ti\n0.956359 0.075985 0.823820 Ti\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.188362 0.917930 0.711090 O\n0.417606 0.751664 0.496991 O\n0.845174 0.406847 0.225656 O\n0.107895 0.662934 0.170673 O\n0.827143 0.867620 0.220356 O\n0.811638 0.082070 0.288910 O\n0.281434 0.488020 0.447626 O\n0.213574 0.127537 0.362495 O\n0.582394 0.248336 0.503009 O\n0.172857 0.132380 0.779644 O\n0.701967 0.036603 0.380194 O\n0.298033 0.963397 0.619806 O\n0.291643 0.508444 0.861487 O\n0.708357 0.491556 0.138513 O\n0.280811 0.064635 0.448065 O\n0.286426 0.127537 0.862495 O\n0.337389 0.370125 0.204085 O\n0.719189 0.935365 0.551935 O\n0.327143 0.132380 0.279644 O\n0.162611 0.370125 0.704085 O\n0.662611 0.629875 0.795915 O\n0.922695 0.204389 0.591151 O\n0.780811 0.935365 0.051935 O\n0.791643 0.491556 0.638513 O\n0.311638 0.917930 0.211090 O\n0.786426 0.872463 0.637505 O\n0.082394 0.751664 0.996991 O\n0.789766 0.972900 0.462905 O\n0.798033 0.036603 0.880194 O\n0.688362 0.082070 0.788910 O\n0.201967 0.963397 0.119806 O\n0.301422 0.417599 0.619144 O\n0.210234 0.027100 0.537095 O\n0.043803 0.834948 0.829253 O\n0.289766 0.027100 0.037095 O\n0.208357 0.508444 0.361487 O\n0.392105 0.662934 0.670673 O\n0.607895 0.337066 0.329327 O\n0.077305 0.795611 0.408849 O\n0.577305 0.204389 0.091151 O\n0.289837 0.436777 0.036738 O\n0.718566 0.511980 0.552374 O\n0.801422 0.582401 0.880856 O\n0.570608 0.290998 0.917761 O\n0.789837 0.563223 0.463262 O\n0.345174 0.593153 0.274344 O\n0.198578 0.417599 0.119144 O\n0.929392 0.290998 0.417761 O\n0.422695 0.795611 0.908849 O\n0.218566 0.488020 0.947626 O\n0.837389 0.629875 0.295915 O\n0.070608 0.709002 0.582239 O\n0.781434 0.511980 0.052374 O\n0.956197 0.165052 0.170747 O\n0.429392 0.709002 0.082239 O\n0.710163 0.563223 0.963262 O\n0.672857 0.867620 0.720356 O\n0.219189 0.064635 0.948065 O\n0.654826 0.406847 0.725656 O\n0.710234 0.972900 0.962905 O\n0.210163 0.436777 0.536738 O\n0.892105 0.337066 0.829327 O\n0.713574 0.872463 0.137505 O\n0.154826 0.593153 0.774344 O\n0.917606 0.248336 0.003009 O\n0.698578 0.582401 0.380856 O\n0.456197 0.834948 0.329253 O\n0.543803 0.165052 0.670747 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Pr",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Pr-Ti",
"density": 5.903130270555124,
"density_atomic": 0.07842815850203706,
"volume": 1377.0564305318333,
"volume_molar": 7.678544128820242,
"formula_full": "Pr20 Ti16 Fe4 O68",
"formula_reduced": "Pr5Ti4FeO17",
"formula_anonymous": "AB4C5D17",
"energy": -974.45383156,
"energy_per_atom": -9.022720662592592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.71383156,
"band_gap": 1.7721000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.2593197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.819000Z",
"spacegroup": 14
}
]
}