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{
"id": "mp-887523",
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"structure_string": "Fe10 O4 F16\n1.0\n3.388884 3.420897 0.000000\n-3.388884 3.420897 0.000000\n0.000000 0.090741 16.027271\nFe O F\n10 4 16\ndirect\n0.970830 0.972101 0.399092 Fe\n0.027899 0.029170 0.600908 Fe\n0.984000 0.996607 0.807600 Fe\n0.963635 0.036365 0.000000 Fe\n0.003393 0.016000 0.192400 Fe\n0.499338 0.500662 0.500000 Fe\n0.515295 0.484916 0.900501 Fe\n0.485357 0.488981 0.692793 Fe\n0.515084 0.484705 0.099499 Fe\n0.511019 0.514643 0.307207 Fe\n0.810666 0.196317 0.902216 O\n0.803683 0.189333 0.097784 O\n0.323365 0.327517 0.596038 O\n0.672483 0.676635 0.403962 O\n0.795731 0.204269 0.500000 F\n0.793388 0.210212 0.698035 F\n0.789788 0.206612 0.301965 F\n0.293372 0.296643 0.401894 F\n0.303366 0.303095 0.787102 F\n0.296186 0.287460 0.000353 F\n0.310785 0.310200 0.217109 F\n0.703357 0.706628 0.598106 F\n0.689800 0.689215 0.782891 F\n0.712540 0.703814 0.999647 F\n0.696905 0.696634 0.212898 F\n0.202605 0.797395 0.500000 F\n0.208357 0.788441 0.903691 F\n0.203693 0.797481 0.700712 F\n0.202519 0.796307 0.299288 F\n0.211559 0.791643 0.096309 F\n",
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{
"id": "mp-1209656",
"created_at": "2022-09-04T14:44:12.768748Z",
"structure_string": "Rb4 Hg4 C12 N12 O12\n1.0\n4.198283 0.000000 0.000000\n0.000000 10.741549 0.000000\n0.000000 0.000000 18.406069\nRb Hg C N O\n4 4 12 12 12\ndirect\n0.250000 0.570289 0.342270 Rb\n0.750000 0.429711 0.657730 Rb\n0.750000 0.929711 0.842270 Rb\n0.250000 0.070289 0.157730 Rb\n0.250000 0.648688 0.960275 Hg\n0.750000 0.351312 0.039725 Hg\n0.750000 0.851312 0.460275 Hg\n0.250000 0.148688 0.539725 Hg\n0.250000 0.642758 0.794527 C\n0.750000 0.357242 0.205473 C\n0.750000 0.857242 0.294527 C\n0.250000 0.142758 0.705473 C\n0.250000 0.636944 0.528757 C\n0.750000 0.363056 0.471243 C\n0.750000 0.863056 0.028757 C\n0.250000 0.136944 0.971243 C\n0.250000 0.600124 0.121410 C\n0.750000 0.399876 0.878590 C\n0.750000 0.899876 0.621410 C\n0.250000 0.100124 0.378590 C\n0.250000 0.551687 0.061903 N\n0.750000 0.448313 0.938097 N\n0.750000 0.948313 0.561903 N\n0.250000 0.051687 0.438097 N\n0.250000 0.227071 0.010284 N\n0.750000 0.772929 0.989716 N\n0.750000 0.272929 0.510284 N\n0.250000 0.727071 0.489716 N\n0.250000 0.706979 0.848539 N\n0.750000 0.293021 0.151461 N\n0.750000 0.793021 0.348539 N\n0.250000 0.206979 0.651461 N\n0.250000 0.545041 0.567093 O\n0.750000 0.454959 0.432907 O\n0.750000 0.954959 0.067093 O\n0.250000 0.045041 0.932907 O\n0.250000 0.639738 0.182378 O\n0.750000 0.360262 0.817622 O\n0.750000 0.860262 0.682378 O\n0.250000 0.139738 0.317622 O\n0.250000 0.586329 0.738113 O\n0.750000 0.413671 0.261887 O\n0.750000 0.913671 0.238113 O\n0.250000 0.086329 0.761887 O\n",
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"volume_molar": 11.360511769436192,
"formula_full": "Rb4 Hg4 C12 N12 O12",
"formula_reduced": "RbHgC3(NO)3",
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"energy": -312.88021899,
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{
"id": "mp-1661354",
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"structure_string": "Li4 Co4 P4 O16\n1.0\n-0.067060 0.000159 4.972124\n7.283014 -0.000281 0.105503\n0.000213 9.601981 0.000032\nLi Co P O\n4 4 4 16\ndirect\n0.104977 0.233498 0.435195 Li\n0.895040 0.766504 0.935222 Li\n0.603083 0.265735 0.654345 Li\n0.396914 0.734278 0.154341 Li\n0.708294 0.915756 0.523318 Co\n0.792787 0.416411 0.072545 Co\n0.291681 0.084230 0.023310 Co\n0.207208 0.583561 0.572550 Co\n0.864600 0.004602 0.197992 P\n0.135397 0.995416 0.697986 P\n0.363123 0.493816 0.896650 P\n0.636886 0.506148 0.396651 P\n0.901324 0.012992 0.357723 O\n0.098623 0.987021 0.857706 O\n0.565393 0.983412 0.158106 O\n0.434610 0.016599 0.658110 O\n0.963906 0.147373 0.628390 O\n0.036106 0.852653 0.128404 O\n0.984926 0.191193 0.139511 O\n0.015084 0.808818 0.639480 O\n0.484339 0.309748 0.958914 O\n0.515667 0.690234 0.458914 O\n0.602271 0.519737 0.236890 O\n0.397706 0.480265 0.736919 O\n0.063930 0.516137 0.936638 O\n0.936078 0.483864 0.436589 O\n0.466103 0.351471 0.462704 O\n0.533941 0.648527 0.962733 O\n",
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"volume": 347.77533818482516,
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"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
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"spacegroup": 19
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{
"id": "mp-1208204",
"created_at": "2022-09-04T14:44:12.752637Z",
"structure_string": "Ti10 Si2 Sb4\n1.0\n0.000000 0.000000 5.105213\n-5.226761 5.226761 2.552606\n-5.226761 -5.226761 2.552606\nTi Si Sb\n10 2 4\ndirect\n0.250000 0.500000 0.500000 Ti\n0.750000 0.500000 0.500000 Ti\n0.072509 0.135876 0.719107 Ti\n0.927491 0.864124 0.280893 Ti\n0.791616 0.280893 0.135876 Ti\n0.427491 0.280893 0.864124 Ti\n0.208384 0.719107 0.864124 Ti\n0.572509 0.719107 0.135876 Ti\n0.708384 0.864124 0.719107 Ti\n0.291616 0.135876 0.280893 Ti\n0.250000 0.000000 0.000000 Si\n0.750000 0.000000 0.000000 Si\n0.164295 0.500000 0.171409 Sb\n0.835705 0.500000 0.828591 Sb\n0.335705 0.828591 0.500000 Sb\n0.664295 0.171409 0.500000 Sb\n",
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"elements": [
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"density": 6.083314588226179,
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"volume": 278.93893983396015,
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"formula_full": "Ti10 Si2 Sb4",
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{
"id": "mp-1210690",
"created_at": "2022-09-04T14:44:12.754162Z",
"structure_string": "Pr8 Co2 S14\n1.0\n4.968564 -8.605806 0.000000\n4.968564 8.605806 0.000000\n0.000000 0.000000 6.858268\nPr Co S\n8 2 14\ndirect\n0.333333 0.666667 0.168580 Pr\n0.666667 0.333333 0.668580 Pr\n0.373071 0.219423 0.211264 Pr\n0.780577 0.153648 0.211264 Pr\n0.626929 0.780577 0.711264 Pr\n0.846352 0.626929 0.211264 Pr\n0.219423 0.846352 0.711264 Pr\n0.153648 0.373071 0.711264 Pr\n0.000000 0.000000 0.021279 Co\n0.000000 0.000000 0.521279 Co\n0.508225 0.070432 0.455466 S\n0.929568 0.437794 0.455466 S\n0.491775 0.929568 0.955466 S\n0.562206 0.491775 0.455466 S\n0.070432 0.562206 0.955466 S\n0.437794 0.508225 0.955466 S\n0.333333 0.666667 0.557090 S\n0.666667 0.333333 0.057090 S\n0.098325 0.226622 0.316287 S\n0.773378 0.871704 0.316287 S\n0.901675 0.773378 0.816287 S\n0.128296 0.901675 0.316287 S\n0.226622 0.128296 0.816287 S\n0.871704 0.098325 0.816287 S\n",
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{
"id": "mp-26986",
"created_at": "2022-09-04T14:44:12.761581Z",
"structure_string": "Fe6 P8 O28\n1.0\n7.896030 0.000000 0.000000\n0.000000 7.302458 0.000000\n0.000000 3.433808 8.888811\nFe P O\n6 8 28\ndirect\n0.634841 0.193906 0.470678 Fe\n0.865159 0.193906 0.970678 Fe\n0.134841 0.806094 0.029322 Fe\n0.500000 0.000000 0.000000 Fe\n0.365159 0.806094 0.529322 Fe\n0.000000 0.000000 0.500000 Fe\n0.710931 0.884400 0.304438 P\n0.052209 0.596985 0.795404 P\n0.447791 0.596985 0.295404 P\n0.552209 0.403015 0.704596 P\n0.947791 0.403015 0.204596 P\n0.289069 0.115600 0.695562 P\n0.789069 0.884400 0.804438 P\n0.210931 0.115600 0.195562 P\n0.629528 0.282358 0.860196 O\n0.716304 0.005503 0.133813 O\n0.079219 0.033528 0.109664 O\n0.379299 0.147268 0.117550 O\n0.783696 0.005503 0.633813 O\n0.420781 0.033528 0.609664 O\n0.283696 0.994497 0.866187 O\n0.920781 0.966472 0.890336 O\n0.620701 0.852732 0.882450 O\n0.216304 0.994497 0.366187 O\n0.579219 0.966472 0.390336 O\n0.864365 0.681188 0.804633 O\n0.156950 0.629673 0.918826 O\n0.879299 0.852732 0.382450 O\n0.129528 0.717642 0.639804 O\n0.516002 0.617726 0.678990 O\n0.635635 0.681188 0.304633 O\n0.843050 0.370327 0.081174 O\n0.370472 0.717642 0.139804 O\n0.016002 0.382274 0.821010 O\n0.983998 0.617726 0.178990 O\n0.135635 0.318812 0.195367 O\n0.656950 0.370327 0.581174 O\n0.364365 0.318812 0.695367 O\n0.483998 0.382274 0.321010 O\n0.870472 0.282358 0.360196 O\n0.120701 0.147268 0.617550 O\n0.343050 0.629673 0.418826 O\n",
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{
"id": "mp-755789",
"created_at": "2022-09-04T14:44:12.800129Z",
"structure_string": "Na4 Be4 O6\n1.0\n7.268798 0.000000 0.000000\n0.000000 4.961949 0.000000\n0.000000 1.843951 5.451013\nNa Be O\n4 4 6\ndirect\n0.360056 0.277719 0.112882 Na\n0.860056 0.722281 0.387118 Na\n0.139944 0.277719 0.612882 Na\n0.639944 0.722281 0.887118 Na\n0.517204 0.295662 0.512770 Be\n0.982796 0.295662 0.012770 Be\n0.017204 0.704338 0.987230 Be\n0.482796 0.704338 0.487230 Be\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.061917 0.425434 0.208264 O\n0.561917 0.574566 0.291736 O\n0.438083 0.425434 0.708264 O\n0.938083 0.574566 0.791736 O\n",
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"density": 1.8919652471811605,
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"volume": 196.60389335302776,
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"formula_full": "Na4 Be4 O6",
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{
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{
"id": "mp-1173960",
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"structure_string": "Li6 Co4 O10\n1.0\n4.951427 0.000000 0.000000\n0.888438 4.946658 0.000000\n2.312953 1.984555 6.921313\nLi Co O\n6 4 10\ndirect\n0.210934 0.500907 0.596789 Li\n0.397525 0.493044 0.205123 Li\n0.789066 0.499093 0.403211 Li\n0.000000 0.500000 0.000000 Li\n0.602475 0.506956 0.794877 Li\n0.500000 0.000000 0.500000 Li\n0.900625 0.001586 0.694179 Co\n0.099375 0.998414 0.305821 Co\n0.304931 0.002396 0.890667 Co\n0.695069 0.997604 0.109333 Co\n0.964185 0.218945 0.842128 O\n0.127333 0.216990 0.454676 O\n0.573248 0.235884 0.659698 O\n0.771713 0.225362 0.241666 O\n0.347088 0.214417 0.066642 O\n0.426752 0.764116 0.340302 O\n0.652912 0.785583 0.933358 O\n0.035815 0.781055 0.157872 O\n0.228287 0.774638 0.758334 O\n0.872667 0.783010 0.545324 O\n",
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}