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{
"id": "mp-1177881",
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.473235 0.000000 0.000000\n-2.101104 7.012659 0.000000\n-0.892479 -1.354118 14.244397\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.688427 0.259129 0.081532 Li\n0.648722 0.072716 0.251440 Li\n0.351278 0.927284 0.748560 Li\n0.311573 0.740871 0.918468 Li\n0.019427 0.586588 0.416127 Li\n0.980573 0.413412 0.583873 Li\n0.832883 0.334308 0.833460 Mn\n0.500000 0.500000 0.500000 Mn\n0.167117 0.665692 0.166540 Mn\n0.831394 0.833444 0.833485 V\n0.500000 0.000000 0.500000 V\n0.168606 0.166556 0.166515 V\n0.642794 0.508423 0.275526 P\n0.691376 0.824697 0.058139 P\n0.308624 0.175303 0.941861 P\n0.357206 0.491577 0.724474 P\n0.972348 0.842834 0.606888 P\n0.027652 0.157166 0.393112 P\n0.776369 0.055699 0.713612 H\n0.554360 0.286830 0.619588 H\n0.223631 0.944301 0.286388 H\n0.445640 0.713170 0.380412 H\n0.111124 0.387084 0.045873 H\n0.888876 0.612916 0.954127 H\n0.694860 0.886600 0.956561 O\n0.790888 0.009347 0.128811 O\n0.796055 0.971868 0.591344 O\n0.739859 0.046647 0.398313 O\n0.732844 0.058115 0.780134 O\n0.598615 0.273088 0.933921 O\n0.544539 0.324379 0.203922 O\n0.638701 0.444656 0.376541 O\n0.601626 0.285732 0.553166 O\n0.209112 0.990653 0.871189 O\n0.305140 0.113400 0.043439 O\n0.267156 0.941885 0.219866 O\n0.519782 0.354980 0.736727 O\n0.480218 0.645020 0.263273 O\n0.260141 0.953353 0.601687 O\n0.401385 0.726912 0.066079 O\n0.203945 0.028132 0.408656 O\n0.146084 0.312018 0.929798 O\n0.398374 0.714268 0.446834 O\n0.361299 0.555344 0.623459 O\n0.455461 0.675621 0.796078 O\n0.068602 0.390576 0.112902 O\n0.035044 0.214135 0.290478 O\n0.107310 0.339418 0.462504 O\n0.066983 0.393706 0.732934 O\n0.931398 0.609424 0.887098 O\n0.933017 0.606294 0.267066 O\n0.853916 0.687982 0.070202 O\n0.892690 0.660582 0.537496 O\n0.964956 0.785865 0.709522 O\n",
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
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"spacegroup": 2
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{
"id": "mp-568153",
"created_at": "2022-09-04T14:48:10.668346Z",
"structure_string": "Al44 Mo10\n1.0\n0.000000 4.594467 36.956260\n2.472704 0.000000 36.956260\n2.472704 4.594467 0.000000\nAl Mo\n44 10\ndirect\n0.939233 0.769422 0.603464 Al\n0.400305 0.267289 0.049403 Al\n0.546975 0.935592 0.408722 Al\n0.723040 0.405405 0.441469 Al\n0.391706 0.552706 0.256229 Al\n0.697294 0.858294 0.450640 Al\n0.283003 0.049403 0.267289 Al\n0.993771 0.450640 0.858294 Al\n0.408000 0.997706 0.346569 Al\n0.799360 0.256229 0.552706 Al\n0.439561 0.022766 0.980896 Al\n0.120751 0.123671 0.792392 Al\n0.846620 0.836233 0.160131 Al\n0.646536 0.562119 0.310767 Al\n0.142509 0.430886 0.567910 Al\n0.556777 0.980896 0.022766 Al\n0.682090 0.391306 0.107491 Al\n0.844595 0.526960 0.819914 Al\n0.687881 0.603464 0.769422 Al\n0.480578 0.310767 0.562119 Al\n0.963186 0.792392 0.123671 Al\n0.108710 0.408722 0.935592 Al\n0.269104 0.693223 0.810439 Al\n0.841278 0.141290 0.703025 Al\n0.413767 0.403380 0.092984 Al\n0.157016 0.160131 0.836233 Al\n0.633797 0.514899 0.999928 Al\n0.227234 0.810439 0.693223 Al\n0.858694 0.567910 0.430886 Al\n0.982711 0.849695 0.966997 Al\n0.819114 0.107491 0.391306 Al\n0.314408 0.703025 0.141290 Al\n0.250072 0.398624 0.616203 Al\n0.126329 0.129249 0.286814 Al\n0.808531 0.819914 0.526960 Al\n0.851376 0.999928 0.514899 Al\n0.252294 0.842000 0.002275 Al\n0.903431 0.002275 0.842000 Al\n0.200597 0.966997 0.849695 Al\n0.247725 0.346569 0.997706 Al\n0.457608 0.286814 0.129249 Al\n0.089869 0.092984 0.403380 Al\n0.735101 0.616203 0.398624 Al\n0.430086 0.441469 0.405405 Al\n0.942264 0.839705 0.632085 Mo\n0.301762 0.088532 0.909622 Mo\n0.340378 0.549916 0.948238 Mo\n0.617915 0.664054 0.307736 Mo\n0.585946 0.632085 0.839705 Mo\n0.000433 0.499567 0.499567 Mo\n0.410295 0.307736 0.664054 Mo\n0.161468 0.948238 0.549916 Mo\n0.700084 0.909622 0.088532 Mo\n0.750433 0.249567 0.249567 Mo\n",
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"formula_full": "Al44 Mo10",
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},
{
"id": "mp-1214758",
"created_at": "2022-09-04T14:48:18.341029Z",
"structure_string": "Ba8 Zn22 Ge24\n1.0\n10.886641 0.000000 0.000000\n0.000000 10.886641 0.000000\n0.000000 0.000000 10.886641\nBa Zn Ge\n8 22 24\ndirect\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.500000 0.000000 Zn\n0.750000 0.500000 0.000000 Zn\n0.000000 0.250000 0.500000 Zn\n0.000000 0.750000 0.500000 Zn\n0.500000 0.000000 0.250000 Zn\n0.500000 0.000000 0.750000 Zn\n0.181843 0.181843 0.181843 Zn\n0.818157 0.818157 0.818157 Zn\n0.818157 0.818157 0.181843 Zn\n0.818157 0.181843 0.818157 Zn\n0.681843 0.681843 0.318157 Zn\n0.181843 0.181843 0.818157 Zn\n0.181843 0.818157 0.181843 Zn\n0.318157 0.318157 0.681843 Zn\n0.181843 0.818157 0.818157 Zn\n0.318157 0.318157 0.318157 Zn\n0.818157 0.181843 0.181843 Zn\n0.681843 0.681843 0.681843 Zn\n0.681843 0.318157 0.681843 Zn\n0.318157 0.681843 0.318157 Zn\n0.318157 0.681843 0.681843 Zn\n0.681843 0.318157 0.318157 Zn\n0.000000 0.113644 0.313617 Ge\n0.000000 0.886356 0.686383 Ge\n0.000000 0.886356 0.313617 Ge\n0.000000 0.113644 0.686383 Ge\n0.313617 0.000000 0.113644 Ge\n0.613644 0.500000 0.186383 Ge\n0.686383 0.000000 0.886356 Ge\n0.386356 0.500000 0.813617 Ge\n0.313617 0.000000 0.886356 Ge\n0.386356 0.500000 0.186383 Ge\n0.686383 0.000000 0.113644 Ge\n0.613644 0.500000 0.813617 Ge\n0.113644 0.313617 0.000000 Ge\n0.500000 0.813617 0.386356 Ge\n0.886356 0.686383 0.000000 Ge\n0.500000 0.186383 0.613644 Ge\n0.113644 0.686383 0.000000 Ge\n0.500000 0.186383 0.386356 Ge\n0.886356 0.313617 0.000000 Ge\n0.500000 0.813617 0.613644 Ge\n0.186383 0.613644 0.500000 Ge\n0.813617 0.386356 0.500000 Ge\n0.186383 0.386356 0.500000 Ge\n0.813617 0.613644 0.500000 Ge\n",
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"formula_full": "Ba8 Zn22 Ge24",
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{
"id": "mp-626315",
"created_at": "2022-09-04T14:48:17.075942Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.338630 0.000000 0.000000\n0.239923 6.374790 0.000000\n0.246379 0.368020 11.400925\nSr H O\n2 32 20\ndirect\n0.017255 0.011314 0.517747 Sr\n0.990581 0.001328 0.010829 Sr\n0.531090 0.650613 0.483605 H\n0.724796 0.375569 0.620167 H\n0.835210 0.265666 0.726096 H\n0.263101 0.601679 0.637776 H\n0.024436 0.545575 0.636667 H\n0.465591 0.984695 0.617821 H\n0.385471 0.220690 0.631920 H\n0.680628 0.743475 0.627201 H\n0.190424 0.257843 0.221126 H\n0.267280 0.377043 0.105023 H\n0.945473 0.545080 0.145348 H\n0.714679 0.604808 0.104475 H\n0.699775 0.159454 0.211206 H\n0.593586 0.276351 0.099661 H\n0.417240 0.933279 0.148295 H\n0.375256 0.703735 0.107249 H\n0.223764 0.618277 0.408434 H\n0.172901 0.734059 0.287063 H\n0.931033 0.444099 0.352679 H\n0.712728 0.382608 0.405297 H\n0.706892 0.800946 0.298740 H\n0.659812 0.862613 0.438437 H\n0.422121 0.053215 0.348103 H\n0.364339 0.277208 0.396061 H\n0.935131 0.671397 0.830003 H\n0.705205 0.643734 0.888662 H\n0.124885 0.318506 0.808554 H\n0.289171 0.385117 0.901872 H\n0.302149 0.915743 0.798611 H\n0.368059 0.721276 0.887783 H\n0.639915 0.073769 0.830814 H\n0.632980 0.308317 0.884681 H\n0.484431 0.448017 0.605368 O\n0.492783 0.493261 0.057542 O\n0.476971 0.505986 0.478207 O\n0.503223 0.497641 0.926597 O\n0.872466 0.319417 0.644172 O\n0.116936 0.668045 0.637280 O\n0.336149 0.072338 0.646114 O\n0.666440 0.858706 0.569129 O\n0.139929 0.310878 0.143817 O\n0.842662 0.666047 0.139648 O\n0.655925 0.134342 0.131036 O\n0.304117 0.830360 0.146589 O\n0.108912 0.690972 0.364241 O\n0.845211 0.321171 0.371995 O\n0.641530 0.904685 0.351309 O\n0.300034 0.155772 0.362358 O\n0.813937 0.749077 0.863406 O\n0.146891 0.318369 0.892291 O\n0.284996 0.858201 0.878956 O\n0.729986 0.186333 0.853033 O\n",
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"formula_full": "Sr2 H32 O20",
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{
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"structure_string": "Li8 Bi4 C8 S2 O32\n1.0\n0.000000 6.962180 7.584835\n6.599187 0.000000 7.584835\n6.599187 6.962180 0.000000\nLi Bi C S O\n8 4 8 2 32\ndirect\n0.939937 0.560063 0.939937 Li\n0.947855 0.552145 0.552145 Li\n0.697855 0.302145 0.302145 Li\n0.689937 0.310063 0.689937 Li\n0.560063 0.939937 0.560063 Li\n0.552145 0.947855 0.947855 Li\n0.302145 0.697855 0.697855 Li\n0.310063 0.689937 0.310063 Li\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.874681 0.305879 0.916986 C\n0.944121 0.375319 0.347545 C\n0.916986 0.902455 0.874681 C\n0.902455 0.916986 0.305879 C\n0.347545 0.333014 0.944121 C\n0.333014 0.347545 0.375319 C\n0.305879 0.874681 0.902455 C\n0.375319 0.944121 0.333014 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.998644 0.312548 0.914529 O\n0.557066 0.550380 0.315344 O\n0.756334 0.293327 0.053328 O\n0.956673 0.493666 0.352990 O\n0.053328 0.897010 0.756334 O\n0.942807 0.375486 0.212155 O\n0.315344 0.577209 0.557066 O\n0.550380 0.557066 0.577209 O\n0.469551 0.212155 0.375486 O\n0.897010 0.053328 0.293327 O\n0.937452 0.251356 0.475721 O\n0.577209 0.315344 0.550380 O\n0.914529 0.774279 0.998644 O\n0.774279 0.914529 0.312548 O\n0.874514 0.307193 0.780449 O\n0.212155 0.469551 0.942807 O\n0.037845 0.780449 0.307193 O\n0.375486 0.942807 0.469551 O\n0.475721 0.335471 0.937452 O\n0.335471 0.475721 0.251356 O\n0.672791 0.934656 0.699620 O\n0.312548 0.998644 0.774279 O\n0.352990 0.196672 0.956673 O\n0.780449 0.037845 0.874514 O\n0.699620 0.692934 0.672791 O\n0.934656 0.672791 0.692934 O\n0.307193 0.874514 0.037845 O\n0.196672 0.352990 0.493666 O\n0.293327 0.756334 0.897010 O\n0.493666 0.956673 0.196672 O\n0.692934 0.699620 0.934656 O\n0.251356 0.937452 0.335471 O\n",
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{
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"structure_string": "Mg12 P6 H6 O30\n1.0\n5.781166 -10.013273 0.000000\n5.781166 10.013273 0.000000\n0.000000 0.000000 4.666200\nMg P H O\n12 6 6 30\ndirect\n0.516925 0.854302 0.918685 Mg\n0.337377 0.483075 0.918685 Mg\n0.145698 0.662623 0.918685 Mg\n0.483075 0.337377 0.918685 Mg\n0.854302 0.516925 0.918685 Mg\n0.662623 0.145698 0.918685 Mg\n0.678052 0.855609 0.454656 Mg\n0.177556 0.321948 0.454656 Mg\n0.144391 0.822444 0.454656 Mg\n0.321948 0.177556 0.454656 Mg\n0.855609 0.678052 0.454656 Mg\n0.822444 0.144391 0.454656 Mg\n0.333333 0.666667 0.411615 P\n0.666667 0.333333 0.411615 P\n0.000000 0.349486 0.980902 P\n0.349486 0.000000 0.980902 P\n0.650514 0.650514 0.980902 P\n0.000000 0.000000 0.077396 P\n0.000000 0.536215 0.443262 H\n0.536215 0.000000 0.443262 H\n0.463785 0.463785 0.443262 H\n0.000000 0.110710 0.962745 H\n0.110710 0.000000 0.962745 H\n0.889290 0.889290 0.962745 H\n0.000000 0.797109 0.772500 O\n0.797109 0.000000 0.772500 O\n0.202891 0.202891 0.772500 O\n0.477459 0.757498 0.302209 O\n0.280039 0.522541 0.302209 O\n0.242502 0.719961 0.302209 O\n0.522541 0.280039 0.302209 O\n0.757498 0.477459 0.302209 O\n0.719961 0.242502 0.302209 O\n0.000000 0.269841 0.251504 O\n0.269841 0.000000 0.251504 O\n0.730159 0.730159 0.251504 O\n0.606059 0.734398 0.803214 O\n0.128339 0.393941 0.803214 O\n0.265602 0.871661 0.803214 O\n0.393941 0.128339 0.803214 O\n0.734398 0.606059 0.803214 O\n0.871661 0.265602 0.803214 O\n0.000000 0.478224 0.079707 O\n0.478224 0.000000 0.079707 O\n0.521776 0.521776 0.079707 O\n0.333333 0.666667 0.748248 O\n0.666667 0.333333 0.748248 O\n0.000000 0.723070 0.050168 O\n0.723070 0.000000 0.050168 O\n0.276930 0.276930 0.050168 O\n0.000000 0.599880 0.583246 O\n0.599880 0.000000 0.583246 O\n0.400120 0.400120 0.583246 O\n0.000000 0.000000 0.408955 O\n",
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"chemical_system": "As-Bi-C-Na-O",
"density": 3.5698467850664266,
"density_atomic": 0.06530158306753328,
"volume": 826.9324794799314,
"volume_molar": 9.222044056377701,
"formula_full": "Na8 Bi4 As2 C8 O32",
"formula_reduced": "Na4Bi2As(CO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -364.93232969,
"energy_per_atom": -6.758006105370371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.94832969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8791923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.051000Z",
"spacegroup": 70
}
]
}