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{
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{
"id": "mp-757364",
"created_at": "2022-09-04T14:44:27.545854Z",
"structure_string": "Na2 V12 O30\n1.0\n7.303909 0.000000 0.000000\n-1.826808 7.825080 0.000000\n0.000123 -3.474016 9.672276\nNa V O\n2 12 30\ndirect\n0.752215 0.009253 0.395367 Na\n0.247785 0.990747 0.604633 Na\n0.581216 0.326202 0.898162 V\n0.081866 0.325952 0.897927 V\n0.691579 0.766181 0.881916 V\n0.192116 0.768327 0.884530 V\n0.106887 0.427073 0.591653 V\n0.606614 0.427279 0.591296 V\n0.893113 0.572927 0.408347 V\n0.393386 0.572721 0.408704 V\n0.807884 0.231673 0.115470 V\n0.308421 0.233819 0.118084 V\n0.918134 0.674048 0.102073 V\n0.418784 0.673798 0.101838 V\n0.342798 0.372785 0.945318 O\n0.842776 0.369604 0.945502 O\n0.038455 0.126956 0.778823 O\n0.524944 0.127297 0.778815 O\n0.933138 0.733051 0.925419 O\n0.433469 0.733208 0.925453 O\n0.618928 0.475431 0.778730 O\n0.118607 0.474354 0.778596 O\n0.696061 0.783999 0.728715 O\n0.195649 0.783099 0.728503 O\n0.551265 0.206160 0.530773 O\n0.051512 0.205915 0.530611 O\n0.872268 0.488840 0.574638 O\n0.372385 0.489923 0.575465 O\n0.127732 0.511160 0.425362 O\n0.627615 0.510077 0.424535 O\n0.948488 0.794085 0.469389 O\n0.448735 0.793840 0.469227 O\n0.303939 0.216001 0.271285 O\n0.804351 0.216901 0.271497 O\n0.881393 0.525646 0.221404 O\n0.381072 0.524569 0.221270 O\n0.066862 0.266949 0.074581 O\n0.566531 0.266792 0.074547 O\n0.750175 0.000563 0.000674 O\n0.249825 0.999437 0.999326 O\n0.961545 0.873044 0.221177 O\n0.475056 0.872703 0.221185 O\n0.657202 0.627215 0.054682 O\n0.157224 0.630396 0.054498 O\n",
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{
"id": "mp-1195288",
"created_at": "2022-09-04T14:42:52.301864Z",
"structure_string": "Sr6 Bi4 Se12 O38\n1.0\n17.724122 0.000000 0.000000\n0.000000 7.181884 0.000000\n0.000000 0.242959 7.355603\nSr Bi Se O\n6 4 12 38\ndirect\n0.606318 0.403833 0.936131 Sr\n0.106318 0.596167 0.063869 Sr\n0.393682 0.596167 0.063869 Sr\n0.893682 0.403833 0.936131 Sr\n0.750000 0.640577 0.335244 Sr\n0.250000 0.359423 0.664756 Sr\n0.583740 0.904128 0.661785 Bi\n0.083740 0.095872 0.338215 Bi\n0.416260 0.095872 0.338215 Bi\n0.916260 0.904128 0.661785 Bi\n0.430453 0.617324 0.607803 Se\n0.930453 0.382676 0.392197 Se\n0.569547 0.382676 0.392197 Se\n0.069547 0.617324 0.607803 Se\n0.750000 0.172291 0.608881 Se\n0.250000 0.827709 0.391119 Se\n0.750000 0.687107 0.809918 Se\n0.250000 0.312893 0.190082 Se\n0.580999 0.910368 0.155738 Se\n0.080999 0.089632 0.844262 Se\n0.419001 0.089632 0.844262 Se\n0.919001 0.910368 0.155738 Se\n0.453188 0.857565 0.562548 O\n0.953188 0.142435 0.437452 O\n0.546812 0.142435 0.437452 O\n0.046812 0.857565 0.562548 O\n0.494303 0.590243 0.783381 O\n0.994303 0.409757 0.216619 O\n0.505697 0.409757 0.216619 O\n0.005697 0.590243 0.783381 O\n0.347433 0.631230 0.721183 O\n0.847433 0.368770 0.278817 O\n0.652567 0.368770 0.278817 O\n0.152567 0.631230 0.721183 O\n0.750000 0.961753 0.505593 O\n0.250000 0.038247 0.494407 O\n0.671825 0.139944 0.753361 O\n0.171825 0.860056 0.246639 O\n0.328175 0.860056 0.246639 O\n0.828175 0.139944 0.753361 O\n0.750000 0.517184 0.980090 O\n0.250000 0.482816 0.019910 O\n0.675048 0.612098 0.675554 O\n0.175048 0.387902 0.324446 O\n0.324952 0.387902 0.324446 O\n0.824952 0.612098 0.675554 O\n0.605021 0.769414 0.978955 O\n0.105021 0.230586 0.021045 O\n0.394979 0.230586 0.021045 O\n0.894979 0.769414 0.978955 O\n0.609859 0.775706 0.341116 O\n0.109859 0.224294 0.658884 O\n0.390141 0.224294 0.658884 O\n0.890141 0.775706 0.341116 O\n0.482041 0.878907 0.164882 O\n0.982041 0.121093 0.835118 O\n0.517959 0.121093 0.835118 O\n0.017959 0.878907 0.164882 O\n0.750000 0.968431 0.148455 O\n0.250000 0.031569 0.851545 O\n",
"nsites": 60,
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"elements": [
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"O"
],
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"density": 5.173504044735936,
"density_atomic": 0.06408108436375227,
"volume": 936.3137436847003,
"volume_molar": 9.397688599986376,
"formula_full": "Sr6 Bi4 Se12 O38",
"formula_reduced": "Sr3Bi2Se6O19",
"formula_anonymous": "A2B3C6D19",
"energy": -362.19256026,
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"band_gap": 0.2885999999999997,
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"updated_at": "2021-11-28T01:35:55.379000Z",
"spacegroup": 11
},
{
"id": "mp-1198140",
"created_at": "2022-09-04T14:45:27.730701Z",
"structure_string": "V8 Cd2 Se6 O36\n1.0\n6.413834 0.000000 0.000000\n-0.482763 7.611063 0.000000\n-2.480564 -3.295570 15.487002\nV Cd Se O\n8 2 6 36\ndirect\n0.157702 0.379325 0.519204 V\n0.842298 0.620675 0.480796 V\n0.460882 0.546016 0.709575 V\n0.539118 0.453984 0.290425 V\n0.565333 0.644610 0.939100 V\n0.434667 0.355390 0.060900 V\n0.328214 0.228519 0.834820 V\n0.671786 0.771481 0.165180 V\n0.678201 0.207013 0.574868 Cd\n0.321799 0.792987 0.425132 Cd\n0.814908 0.276806 0.942304 Se\n0.185092 0.723194 0.057696 Se\n0.206740 0.037309 0.629221 Se\n0.793260 0.962691 0.370779 Se\n0.996810 0.531293 0.771731 Se\n0.003190 0.468707 0.228269 Se\n0.413812 0.415525 0.593503 O\n0.586188 0.584475 0.406497 O\n0.854193 0.392849 0.503774 O\n0.145807 0.607151 0.496226 O\n0.610935 0.005889 0.436727 O\n0.389065 0.994111 0.563273 O\n0.051667 0.179683 0.577547 O\n0.948333 0.820317 0.422453 O\n0.749446 0.453232 0.707950 O\n0.250554 0.546768 0.292050 O\n0.702554 0.272484 0.034637 O\n0.297446 0.727516 0.965363 O\n0.622391 0.174598 0.855528 O\n0.377609 0.825402 0.144472 O\n0.808480 0.501166 0.931809 O\n0.191520 0.498834 0.068191 O\n0.366708 0.194639 0.713398 O\n0.633292 0.805361 0.286602 O\n0.144708 0.539240 0.689809 O\n0.855292 0.460760 0.310191 O\n0.054070 0.328595 0.800069 O\n0.945930 0.671405 0.199931 O\n0.455853 0.529985 0.821678 O\n0.544147 0.470015 0.178322 O\n0.624241 0.632934 0.057174 O\n0.375759 0.367066 0.942826 O\n0.211268 0.038262 0.840001 O\n0.788732 0.961738 0.159999 O\n0.210474 0.255541 0.432158 O\n0.789526 0.744459 0.567842 O\n0.516813 0.755034 0.710109 O\n0.483187 0.244966 0.289891 O\n0.689350 0.830064 0.931289 O\n0.310650 0.169936 0.068711 O\n0.798924 0.056086 0.689998 O\n0.201076 0.943914 0.310002 O\n",
"nsites": 52,
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"elements": [
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"O"
],
"chemical_system": "Cd-O-Se-V",
"density": 3.694609642113056,
"density_atomic": 0.06878170812369423,
"volume": 756.0149554076982,
"volume_molar": 8.755439381019771,
"formula_full": "V8 Cd2 Se6 O36",
"formula_reduced": "V4Cd(SeO6)3",
"formula_anonymous": "AB3C4D18",
"energy": -362.16836242,
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"spacegroup": 2
},
{
"id": "mp-1209762",
"created_at": "2022-09-04T14:45:23.552700Z",
"structure_string": "Sb8 Te16 Se8 F48\n1.0\n9.018227 0.000000 0.000000\n0.000000 12.664165 0.000000\n0.000000 0.000000 16.376124\nSb Te Se F\n8 16 8 48\ndirect\n0.541937 0.213440 0.230120 Sb\n0.958063 0.786560 0.730120 Sb\n0.458063 0.713440 0.269880 Sb\n0.041937 0.286560 0.769880 Sb\n0.014920 0.046583 0.053005 Sb\n0.485080 0.953417 0.553005 Sb\n0.985080 0.546583 0.446995 Sb\n0.514920 0.453417 0.946995 Sb\n0.543235 0.609248 0.545000 Te\n0.956765 0.390752 0.045000 Te\n0.456765 0.109248 0.955000 Te\n0.043235 0.890752 0.455000 Te\n0.134189 0.006439 0.313491 Te\n0.365811 0.993561 0.813491 Te\n0.865811 0.506439 0.186509 Te\n0.634189 0.493561 0.686509 Te\n0.149871 0.430433 0.170046 Te\n0.350129 0.569567 0.670046 Te\n0.850129 0.930433 0.329954 Te\n0.649871 0.069567 0.829954 Te\n0.139624 0.668809 0.053352 Te\n0.360376 0.331191 0.553352 Te\n0.860376 0.168809 0.446648 Te\n0.639624 0.831191 0.946648 Te\n0.098453 0.198471 0.368541 Se\n0.401547 0.801529 0.868541 Se\n0.901547 0.698471 0.131459 Se\n0.598453 0.301529 0.631459 Se\n0.492133 0.442363 0.451037 Se\n0.007867 0.557637 0.951037 Se\n0.507867 0.942363 0.048963 Se\n0.992133 0.057637 0.548963 Se\n0.958428 0.109154 0.155380 F\n0.541572 0.890846 0.655380 F\n0.041572 0.609154 0.344620 F\n0.458428 0.390846 0.844620 F\n0.333640 0.029534 0.611612 F\n0.166360 0.970465 0.111612 F\n0.666360 0.529535 0.888388 F\n0.833640 0.470465 0.388388 F\n0.518031 0.196110 0.113989 F\n0.981969 0.803890 0.613989 F\n0.481969 0.696110 0.386011 F\n0.018031 0.303890 0.886011 F\n0.118124 0.429008 0.430234 F\n0.381876 0.570992 0.930234 F\n0.881876 0.929008 0.069766 F\n0.618124 0.070992 0.569766 F\n0.721817 0.291831 0.212195 F\n0.778183 0.708169 0.712195 F\n0.278183 0.791831 0.287805 F\n0.221817 0.208169 0.787805 F\n0.429358 0.342627 0.224448 F\n0.070642 0.657373 0.724448 F\n0.570642 0.842627 0.275552 F\n0.929358 0.157373 0.775552 F\n0.649411 0.083225 0.235777 F\n0.850589 0.916775 0.735777 F\n0.350589 0.583225 0.264223 F\n0.149411 0.416775 0.764223 F\n0.564001 0.231365 0.346167 F\n0.935999 0.768635 0.846167 F\n0.435999 0.731365 0.153833 F\n0.064001 0.268635 0.653833 F\n0.359038 0.378042 0.002120 F\n0.140962 0.621958 0.502120 F\n0.640962 0.878042 0.497880 F\n0.859038 0.121958 0.997880 F\n0.149552 0.163443 0.035406 F\n0.350448 0.836557 0.535406 F\n0.850448 0.663443 0.464594 F\n0.649552 0.336557 0.964594 F\n0.581207 0.514102 0.048253 F\n0.918793 0.485898 0.548253 F\n0.418793 0.014102 0.451747 F\n0.081207 0.985898 0.951747 F\n0.357664 0.137458 0.247016 F\n0.142336 0.862542 0.747016 F\n0.642336 0.637458 0.252984 F\n0.857664 0.362542 0.752984 F\n",
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"density": 4.047965850980963,
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"volume": 1870.2895239388386,
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"formula_full": "Sb8 Te16 Se8 F48",
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"energy": -362.16781707,
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"updated_at": "2021-11-28T01:37:00.956000Z",
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{
"id": "mp-1041600",
"created_at": "2022-09-04T14:44:07.266588Z",
"structure_string": "Mg6 Fe6 As8 O32\n1.0\n5.235667 0.000000 0.000000\n0.000000 8.660091 0.000000\n0.000000 5.963215 15.142346\nMg Fe As O\n6 6 8 32\ndirect\n0.559525 0.316371 0.210785 Mg\n0.059525 0.683629 0.289215 Mg\n0.440475 0.683629 0.789215 Mg\n0.940475 0.316371 0.710785 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489670 0.197888 0.625094 Fe\n0.510330 0.802112 0.374906 Fe\n0.989670 0.802112 0.874906 Fe\n0.010330 0.197888 0.125094 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.984334 0.033074 0.351199 As\n0.498808 0.415862 0.395088 As\n0.998808 0.584138 0.104912 As\n0.001192 0.415862 0.895088 As\n0.015666 0.966926 0.648801 As\n0.501192 0.584138 0.604912 As\n0.515666 0.033074 0.851199 As\n0.484334 0.966926 0.148801 As\n0.404986 0.814196 0.249656 O\n0.942513 0.753948 0.011491 O\n0.420422 0.393390 0.300176 O\n0.394528 0.158084 0.156050 O\n0.579578 0.606610 0.699824 O\n0.095014 0.814196 0.749656 O\n0.920422 0.606610 0.199824 O\n0.704029 0.505873 0.893571 O\n0.687215 0.076922 0.926537 O\n0.595014 0.185804 0.750344 O\n0.105472 0.158084 0.656050 O\n0.295971 0.494127 0.106429 O\n0.289518 0.570956 0.403368 O\n0.312785 0.923078 0.073463 O\n0.692194 0.989649 0.626011 O\n0.192194 0.010351 0.873989 O\n0.789518 0.429044 0.096632 O\n0.079578 0.393390 0.800176 O\n0.187215 0.923078 0.573463 O\n0.204029 0.494127 0.606429 O\n0.807806 0.989649 0.126011 O\n0.307806 0.010351 0.373989 O\n0.057487 0.246052 0.988509 O\n0.442513 0.246052 0.488509 O\n0.710482 0.429044 0.596632 O\n0.904986 0.185804 0.250344 O\n0.605472 0.841916 0.843950 O\n0.812785 0.076922 0.426537 O\n0.557487 0.753948 0.511491 O\n0.795971 0.505873 0.393571 O\n0.210482 0.570956 0.903368 O\n0.894528 0.841916 0.343950 O\n",
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"formula_full": "Mg6 Fe6 As8 O32",
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{
"id": "mp-777773",
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"structure_string": "La4 Ta8 N4 O20\n1.0\n5.533398 0.000000 0.000000\n0.000000 7.734707 0.000000\n0.000000 0.010380 11.311704\nLa Ta N O\n4 8 4 20\ndirect\n0.796250 0.744336 0.035605 La\n0.295749 0.257462 0.455847 La\n0.203750 0.744336 0.535605 La\n0.704251 0.257462 0.955847 La\n0.292125 0.002640 0.142386 Ta\n0.289225 0.493670 0.148897 Ta\n0.784297 0.004874 0.357783 Ta\n0.795008 0.499136 0.354963 Ta\n0.707875 0.002640 0.642386 Ta\n0.710775 0.493670 0.648897 Ta\n0.204992 0.499136 0.854963 Ta\n0.215703 0.004874 0.857783 Ta\n0.122086 0.446372 0.290977 N\n0.701368 0.248063 0.355849 N\n0.877914 0.446372 0.790977 N\n0.298632 0.248063 0.855849 N\n0.024048 0.033757 0.024325 O\n0.025076 0.466917 0.026315 O\n0.399251 0.247223 0.122557 O\n0.205303 0.752505 0.142380 O\n0.619648 0.559182 0.209793 O\n0.615752 0.941419 0.211327 O\n0.119721 0.051334 0.286728 O\n0.899286 0.751479 0.379781 O\n0.516500 0.536881 0.476497 O\n0.518900 0.962750 0.477993 O\n0.975952 0.033757 0.524325 O\n0.974924 0.466917 0.526315 O\n0.600749 0.247223 0.622557 O\n0.794697 0.752505 0.642380 O\n0.380352 0.559182 0.709793 O\n0.384248 0.941419 0.711327 O\n0.880279 0.051334 0.786728 O\n0.100714 0.751479 0.879781 O\n0.483500 0.536881 0.976497 O\n0.481100 0.962750 0.977993 O\n",
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"id": "mp-27557",
"created_at": "2022-09-04T14:47:13.905397Z",
"structure_string": "Na32 Fe8 O28\n1.0\n11.123075 0.000000 0.000000\n0.000000 8.791261 0.000000\n0.000000 3.091735 9.731973\nNa Fe O\n32 8 28\ndirect\n0.749718 0.286016 0.430161 Na\n0.024256 0.880787 0.422982 Na\n0.475744 0.880787 0.922982 Na\n0.975744 0.119213 0.577018 Na\n0.759766 0.894361 0.032921 Na\n0.259766 0.105639 0.467079 Na\n0.240234 0.105639 0.967079 Na\n0.740234 0.894361 0.532921 Na\n0.552835 0.743159 0.211746 Na\n0.052835 0.256841 0.288254 Na\n0.447165 0.256841 0.788254 Na\n0.947165 0.743159 0.711746 Na\n0.504755 0.660976 0.516470 Na\n0.004755 0.339024 0.983530 Na\n0.495245 0.339024 0.483530 Na\n0.995245 0.660976 0.016470 Na\n0.731668 0.500152 0.627247 Na\n0.231668 0.499848 0.872753 Na\n0.268332 0.499848 0.372753 Na\n0.768332 0.500152 0.127247 Na\n0.038930 0.916414 0.143392 Na\n0.750282 0.286016 0.930161 Na\n0.524256 0.119213 0.077018 Na\n0.249718 0.713984 0.069839 Na\n0.972968 0.432201 0.644346 Na\n0.472968 0.567799 0.855654 Na\n0.027032 0.567799 0.355654 Na\n0.527032 0.432201 0.144346 Na\n0.461070 0.916414 0.643392 Na\n0.961070 0.083586 0.856608 Na\n0.538930 0.083586 0.356608 Na\n0.250282 0.713984 0.569839 Na\n0.716741 0.691418 0.846926 Fe\n0.216741 0.308582 0.653074 Fe\n0.283259 0.308582 0.153074 Fe\n0.783259 0.691418 0.346926 Fe\n0.703025 0.093567 0.726186 Fe\n0.203025 0.906433 0.773814 Fe\n0.296975 0.906433 0.273814 Fe\n0.796975 0.093567 0.226186 Fe\n0.110798 0.896045 0.620568 O\n0.610798 0.103955 0.879432 O\n0.889202 0.103955 0.379432 O\n0.389202 0.896045 0.120568 O\n0.115447 0.328497 0.496487 O\n0.615447 0.671503 0.003513 O\n0.884553 0.671503 0.503513 O\n0.384553 0.328497 0.996487 O\n0.610461 0.106162 0.566445 O\n0.110461 0.893838 0.933555 O\n0.389539 0.893838 0.433555 O\n0.889539 0.106162 0.066445 O\n0.824621 0.252155 0.683062 O\n0.324621 0.747845 0.816938 O\n0.175379 0.747845 0.316938 O\n0.675379 0.252155 0.183062 O\n0.618976 0.677181 0.699034 O\n0.118976 0.322819 0.800966 O\n0.381024 0.322819 0.300966 O\n0.881024 0.677181 0.199034 O\n0.348926 0.458257 0.605362 O\n0.848926 0.541743 0.894638 O\n0.651074 0.541743 0.394638 O\n0.151074 0.458257 0.105362 O\n0.301567 0.103028 0.715979 O\n0.801567 0.896972 0.784021 O\n0.698433 0.896972 0.284021 O\n0.198433 0.103028 0.215979 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.8449231714314864,
"density_atomic": 0.07145489377535366,
"volume": 951.6493049977029,
"volume_molar": 8.427891277724026,
"formula_full": "Na32 Fe8 O28",
"formula_reduced": "Na8Fe2O7",
"formula_anonymous": "A2B7C8",
"energy": -362.10964602,
"energy_per_atom": -5.325141853235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.82564602,
"band_gap": 2.1091,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.015000Z",
"spacegroup": 14
}
]
}