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{
"id": "mp-849748",
"created_at": "2022-09-04T14:42:00.243991Z",
"structure_string": "Na8 Mg8 P24 H64 O80\n1.0\n9.148748 0.000000 0.000000\n0.000000 14.843102 0.000000\n0.000000 0.000000 14.963959\nNa Mg P H O\n8 8 24 64 80\ndirect\n0.562774 0.066160 0.341397 Na\n0.937226 0.066160 0.841397 Na\n0.062774 0.433840 0.341397 Na\n0.437226 0.433840 0.841397 Na\n0.562774 0.566160 0.158603 Na\n0.937226 0.566160 0.658603 Na\n0.062774 0.933840 0.158603 Na\n0.437226 0.933840 0.658603 Na\n0.947659 0.046199 0.340281 Mg\n0.552341 0.046199 0.840281 Mg\n0.447659 0.453801 0.340281 Mg\n0.052341 0.453801 0.840281 Mg\n0.552341 0.546199 0.659719 Mg\n0.947659 0.546199 0.159719 Mg\n0.052341 0.953801 0.659719 Mg\n0.447659 0.953801 0.159719 Mg\n0.725697 0.008101 0.029895 P\n0.774303 0.008101 0.529895 P\n0.237967 0.119168 0.223983 P\n0.262033 0.119168 0.723983 P\n0.966088 0.238387 0.468504 P\n0.533912 0.238387 0.968504 P\n0.033912 0.261613 0.968504 P\n0.466088 0.261613 0.468504 P\n0.737967 0.380832 0.223983 P\n0.762033 0.380832 0.723983 P\n0.225697 0.491899 0.029895 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H\n0.287318 0.317076 0.266672 H\n0.212682 0.317076 0.766672 H\n0.728443 0.338582 0.140064 H\n0.771557 0.338582 0.640064 H\n0.018449 0.359453 0.077788 H\n0.481551 0.359453 0.577788 H\n0.301303 0.398908 0.198416 H\n0.198697 0.398908 0.698416 H\n0.415074 0.398468 0.033454 H\n0.084926 0.398468 0.533454 H\n0.754939 0.415777 0.458732 H\n0.745061 0.415777 0.958732 H\n0.245061 0.584223 0.541268 H\n0.254939 0.584223 0.041268 H\n0.584926 0.601532 0.966546 H\n0.915074 0.601532 0.466546 H\n0.698697 0.601092 0.801584 H\n0.801303 0.601092 0.301584 H\n0.981551 0.640547 0.922212 H\n0.518449 0.640547 0.422212 H\n0.228443 0.661418 0.359936 H\n0.271557 0.661418 0.859936 H\n0.712682 0.682924 0.733328 H\n0.787318 0.682924 0.233328 H\n0.152878 0.696629 0.163422 H\n0.347122 0.696629 0.663422 H\n0.688200 0.737352 0.530643 H\n0.811800 0.737352 0.030643 H\n0.188200 0.762648 0.530643 H\n0.311800 0.762648 0.030643 H\n0.652878 0.803371 0.163422 H\n0.847122 0.803371 0.663422 H\n0.212682 0.817076 0.733328 H\n0.287318 0.817076 0.233328 H\n0.728443 0.838582 0.359936 H\n0.771557 0.838582 0.859936 H\n0.481551 0.859453 0.922212 H\n0.018449 0.859453 0.422212 H\n0.198697 0.898908 0.801584 H\n0.301303 0.898908 0.301584 H\n0.084926 0.898468 0.966546 H\n0.415074 0.898468 0.466546 H\n0.745061 0.915777 0.541268 H\n0.754939 0.915777 0.041268 H\n0.779102 0.031284 0.431279 O\n0.720898 0.031284 0.931279 O\n0.590342 0.031476 0.084519 O\n0.909658 0.031476 0.584519 O\n0.866098 0.054972 0.074770 O\n0.633902 0.054972 0.574770 O\n0.100460 0.064366 0.240393 O\n0.399540 0.064366 0.740393 O\n0.382858 0.069572 0.228792 O\n0.117142 0.069572 0.728792 O\n0.788097 0.116367 0.261687 O\n0.711903 0.116367 0.761687 O\n0.521059 0.165670 0.458834 O\n0.978941 0.165670 0.958834 O\n0.015785 0.172757 0.395500 O\n0.484215 0.172757 0.895500 O\n0.240972 0.201376 0.294012 O\n0.259028 0.201376 0.794012 O\n0.013852 0.204018 0.565162 O\n0.486148 0.204018 0.065162 O\n0.513852 0.295982 0.565162 O\n0.986148 0.295982 0.065162 O\n0.740972 0.298624 0.294012 O\n0.759028 0.298624 0.794012 O\n0.515785 0.327243 0.395500 O\n0.984215 0.327243 0.895500 O\n0.021059 0.334330 0.458834 O\n0.478941 0.334330 0.958834 O\n0.288097 0.383633 0.261687 O\n0.211903 0.383633 0.761687 O\n0.617142 0.430428 0.728792 O\n0.882858 0.430428 0.228792 O\n0.600460 0.435634 0.240393 O\n0.899540 0.435634 0.740393 O\n0.366098 0.445028 0.074770 O\n0.133902 0.445028 0.574770 O\n0.090342 0.468524 0.084519 O\n0.409658 0.468524 0.584519 O\n0.279102 0.468716 0.431279 O\n0.220898 0.468716 0.931279 O\n0.779102 0.531284 0.068721 O\n0.720898 0.531284 0.568721 O\n0.590342 0.531476 0.415481 O\n0.909658 0.531476 0.915481 O\n0.633902 0.554972 0.925230 O\n0.866098 0.554972 0.425230 O\n0.100460 0.564366 0.259607 O\n0.399540 0.564366 0.759607 O\n0.117142 0.569572 0.771208 O\n0.382858 0.569572 0.271208 O\n0.711903 0.616367 0.738313 O\n0.788097 0.616367 0.238313 O\n0.521059 0.665670 0.041166 O\n0.978941 0.665670 0.541166 O\n0.015785 0.672757 0.104500 O\n0.484215 0.672757 0.604500 O\n0.240972 0.701376 0.205988 O\n0.259028 0.701376 0.705988 O\n0.013852 0.704018 0.934838 O\n0.486148 0.704018 0.434838 O\n0.513852 0.795982 0.934838 O\n0.986148 0.795982 0.434838 O\n0.740972 0.798624 0.205988 O\n0.759028 0.798624 0.705988 O\n0.515785 0.827243 0.104500 O\n0.984215 0.827243 0.604500 O\n0.021059 0.834330 0.041166 O\n0.478941 0.834330 0.541166 O\n0.211903 0.883633 0.738313 O\n0.288097 0.883633 0.238313 O\n0.617142 0.930428 0.771208 O\n0.882858 0.930428 0.271208 O\n0.600460 0.935634 0.259607 O\n0.899540 0.935634 0.759607 O\n0.133902 0.945028 0.925230 O\n0.366098 0.945028 0.425230 O\n0.409658 0.968524 0.915481 O\n0.090342 0.968524 0.415481 O\n0.220898 0.968716 0.568721 O\n0.279102 0.968716 0.068721 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 2.0153131423623893,
"density_atomic": 0.09054927477159333,
"volume": 2032.042779626144,
"volume_molar": 6.6506780702447275,
"formula_full": "Na8 Mg8 P24 H64 O80",
"formula_reduced": "NaMgP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1112.66815128,
"energy_per_atom": -6.047109517826088,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1057.70815128,
"band_gap": 6.4413,
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"is_magnetic": false,
"total_magnetization": 0.0023436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.833000Z",
"spacegroup": 61
},
{
"id": "mp-557968",
"created_at": "2022-09-04T14:40:05.683917Z",
"structure_string": "Ba16 Ti16 Si16 O72 F16\n1.0\n8.872578 0.000000 0.000000\n0.000000 10.950901 0.000000\n0.000000 0.000000 19.042141\nBa Ti Si O F\n16 16 16 72 16\ndirect\n0.746946 0.699218 0.781338 Ba\n0.246946 0.699218 0.718662 Ba\n0.256473 0.503745 0.027158 Ba\n0.756473 0.996255 0.972842 Ba\n0.253054 0.199218 0.718662 Ba\n0.753054 0.199218 0.781338 Ba\n0.253054 0.300782 0.218662 Ba\n0.756473 0.503745 0.472842 Ba\n0.743527 0.003745 0.472842 Ba\n0.753054 0.300782 0.281338 Ba\n0.746946 0.800782 0.281338 Ba\n0.243527 0.003745 0.027158 Ba\n0.246946 0.800782 0.218662 Ba\n0.743527 0.496255 0.972842 Ba\n0.243527 0.496255 0.527158 Ba\n0.256473 0.996255 0.527158 Ba\n0.050484 0.237624 0.922743 Ti\n0.969064 0.540623 0.162287 Ti\n0.969064 0.959377 0.662287 Ti\n0.949516 0.762376 0.077257 Ti\n0.030936 0.459377 0.837713 Ti\n0.449516 0.762376 0.422743 Ti\n0.550484 0.237624 0.577257 Ti\n0.449516 0.737624 0.922743 Ti\n0.550484 0.262376 0.077257 Ti\n0.530936 0.040623 0.162287 Ti\n0.530936 0.459377 0.662287 Ti\n0.030936 0.040623 0.337713 Ti\n0.949516 0.737624 0.577257 Ti\n0.469064 0.540623 0.337713 Ti\n0.050484 0.262376 0.422743 Ti\n0.469064 0.959377 0.837713 Ti\n0.583976 0.517473 0.168788 Si\n0.416024 0.482527 0.831212 Si\n0.083976 0.982527 0.831212 Si\n0.440330 0.258596 0.409916 Si\n0.559670 0.741404 0.590084 Si\n0.440330 0.241404 0.909916 Si\n0.916024 0.482527 0.668788 Si\n0.059670 0.758596 0.409916 Si\n0.059670 0.741404 0.909916 Si\n0.940330 0.258596 0.090084 Si\n0.083976 0.517473 0.331212 Si\n0.940330 0.241404 0.590084 Si\n0.916024 0.017473 0.168788 Si\n0.416024 0.017473 0.331212 Si\n0.583976 0.982527 0.668788 Si\n0.559670 0.758596 0.090084 Si\n0.733034 0.996684 0.174585 O\n0.980705 0.808458 0.977222 O\n0.970147 0.620992 0.882592 O\n0.519295 0.191542 0.477222 O\n0.493165 0.970738 0.258297 O\n0.970147 0.879008 0.382592 O\n0.233034 0.996684 0.325415 O\n0.953784 0.790405 0.677584 O\n0.766966 0.496684 0.174585 O\n0.262885 0.285144 0.429134 O\n0.762885 0.214856 0.570866 O\n0.470147 0.620992 0.617408 O\n0.737115 0.785144 0.070866 O\n0.506835 0.470738 0.241703 O\n0.529853 0.120992 0.882592 O\n0.446810 0.166398 0.339766 O\n0.546216 0.209595 0.177584 O\n0.980705 0.691542 0.477222 O\n0.461547 0.905127 0.937092 O\n0.453784 0.790405 0.822416 O\n0.538453 0.405127 0.562908 O\n0.538453 0.094873 0.062908 O\n0.053190 0.666398 0.339766 O\n0.029853 0.120992 0.617408 O\n0.480705 0.691542 0.022778 O\n0.053190 0.833602 0.839766 O\n0.046216 0.209595 0.322416 O\n0.019295 0.308458 0.522778 O\n0.029853 0.379008 0.117408 O\n0.262885 0.214856 0.929134 O\n0.946810 0.166398 0.160234 O\n0.737115 0.714856 0.570866 O\n0.493165 0.529262 0.758297 O\n0.977690 0.555367 0.600479 O\n0.553190 0.666398 0.160234 O\n0.046216 0.290405 0.822416 O\n0.266966 0.496684 0.325415 O\n0.477690 0.555367 0.899521 O\n0.762885 0.285144 0.070866 O\n0.266966 0.003316 0.825415 O\n0.733034 0.503316 0.674585 O\n0.470147 0.879008 0.117408 O\n0.766966 0.003316 0.674585 O\n0.461547 0.594873 0.437092 O\n0.553190 0.833602 0.660234 O\n0.977690 0.944633 0.100479 O\n0.038453 0.094873 0.437092 O\n0.961547 0.905127 0.562908 O\n0.022310 0.055367 0.899521 O\n0.237115 0.785144 0.429134 O\n0.522310 0.444633 0.100479 O\n0.953784 0.709595 0.177584 O\n0.961547 0.594873 0.062908 O\n0.522310 0.055367 0.600479 O\n0.480705 0.808458 0.522778 O\n0.237115 0.714856 0.929134 O\n0.993165 0.529262 0.741703 O\n0.019295 0.191542 0.022778 O\n0.022310 0.444633 0.399521 O\n0.946810 0.333602 0.660234 O\n0.529853 0.379008 0.382592 O\n0.006835 0.470738 0.258297 O\n0.477690 0.944633 0.399521 O\n0.038453 0.405127 0.937092 O\n0.233034 0.503316 0.825415 O\n0.006835 0.029262 0.758297 O\n0.519295 0.308458 0.977222 O\n0.546216 0.290405 0.677584 O\n0.453784 0.709595 0.322416 O\n0.993165 0.970738 0.241703 O\n0.506835 0.029262 0.741703 O\n0.446810 0.333602 0.839766 O\n0.822812 0.271694 0.416654 F\n0.299016 0.057967 0.164026 F\n0.799016 0.057967 0.335974 F\n0.200984 0.557967 0.164026 F\n0.677188 0.728306 0.916654 F\n0.822812 0.228306 0.916654 F\n0.299016 0.442033 0.664026 F\n0.322812 0.228306 0.583346 F\n0.700984 0.557967 0.335974 F\n0.200984 0.942033 0.664026 F\n0.322812 0.271694 0.083346 F\n0.700984 0.942033 0.835974 F\n0.677188 0.771694 0.416654 F\n0.177188 0.771694 0.083346 F\n0.799016 0.442033 0.835974 F\n0.177188 0.728306 0.583346 F\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-O-Si-Ti",
"density": 4.369383716427951,
"density_atomic": 0.07350611216777961,
"volume": 1850.1862768850633,
"volume_molar": 8.192707493839842,
"formula_full": "Ba16 Ti16 Si16 O72 F16",
"formula_reduced": "Ba2Ti2Si2O9F2",
"formula_anonymous": "A2B2C2D2E9",
"energy": -1114.70332287,
"energy_per_atom": -8.196347962279411,
"energy_above_hull": null,
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"energy_uncorrected": -1057.84732287,
"band_gap": 3.3266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.133000Z",
"spacegroup": 61
},
{
"id": "mp-600211",
"created_at": "2022-09-04T14:48:30.081068Z",
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"structure_string": "Sr4 Ca28 Mn32 O88\n1.0\n10.898916 -0.027446 -0.078239\n-0.036373 15.607852 -0.009095\n-0.076348 -0.006804 10.843256\nSr Ca Mn O\n4 28 32 88\ndirect\n0.004177 0.117136 0.499536 Sr\n0.498072 0.387576 0.999844 Sr\n0.239961 0.388159 0.260763 Sr\n0.230766 0.116349 0.242595 Sr\n0.001382 0.108660 0.001418 Ca\n0.018339 0.627161 0.494959 Ca\n0.018489 0.627262 0.995990 Ca\n0.537000 0.126524 0.485331 Ca\n0.541602 0.125917 0.982565 Ca\n0.522633 0.625500 0.498137 Ca\n0.522168 0.625138 0.998875 Ca\n0.495246 0.392349 0.502825 Ca\n0.492240 0.857178 0.001259 Ca\n0.493827 0.856923 0.501554 Ca\n0.966546 0.387634 0.999298 Ca\n0.962910 0.386352 0.498124 Ca\n0.971117 0.872303 0.009094 Ca\n0.971446 0.873049 0.508614 Ca\n0.231009 0.395315 0.756409 Ca\n0.223852 0.871413 0.252849 Ca\n0.223587 0.870927 0.751186 Ca\n0.742309 0.392811 0.253229 Ca\n0.737123 0.389110 0.749626 Ca\n0.742818 0.861041 0.251964 Ca\n0.741703 0.861737 0.750063 Ca\n0.226148 0.111211 0.743547 Ca\n0.268951 0.629553 0.257760 Ca\n0.269435 0.629286 0.758275 Ca\n0.778760 0.118956 0.250139 Ca\n0.782867 0.119261 0.754818 Ca\n0.771439 0.625862 0.254050 Ca\n0.771209 0.625042 0.756705 Ca\n0.991196 0.991636 0.253841 Mn\n0.992423 0.991237 0.755155 Mn\n0.002185 0.503815 0.247911 Mn\n0.000679 0.503021 0.747934 Mn\n0.509977 0.982961 0.232399 Mn\n0.509254 0.983642 0.734950 Mn\n0.499914 0.506721 0.252376 Mn\n0.496894 0.505845 0.750596 Mn\n0.241826 0.994418 0.007855 Mn\n0.244312 0.994438 0.512801 Mn\n0.249604 0.506919 0.003795 Mn\n0.249140 0.506788 0.505820 Mn\n0.745183 0.996921 0.995366 Mn\n0.743003 0.998127 0.496325 Mn\n0.750335 0.504814 0.001603 Mn\n0.748238 0.504979 0.502770 Mn\n0.261632 0.240239 0.948879 Mn\n0.268089 0.240145 0.470596 Mn\n0.250516 0.752113 0.004710 Mn\n0.250949 0.752017 0.505247 Mn\n0.755979 0.249681 0.004958 Mn\n0.749287 0.251048 0.506306 Mn\n0.751033 0.747304 0.000844 Mn\n0.751237 0.746983 0.501528 Mn\n0.985517 0.255466 0.259169 Mn\n0.992294 0.255344 0.759790 Mn\n0.002134 0.748585 0.251351 Mn\n0.001783 0.748238 0.750928 Mn\n0.525566 0.257820 0.258764 Mn\n0.522167 0.255711 0.753103 Mn\n0.500221 0.746909 0.253719 Mn\n0.500261 0.746358 0.753801 Mn\n0.108331 0.776372 0.106028 O\n0.107955 0.776029 0.605594 O\n0.583728 0.251330 0.097096 O\n0.580242 0.258257 0.590877 O\n0.610921 0.765581 0.112279 O\n0.610832 0.764742 0.612393 O\n0.401913 0.207470 0.354997 O\n0.406367 0.199005 0.851010 O\n0.398014 0.729295 0.399587 O\n0.398124 0.729188 0.899769 O\n0.895307 0.242471 0.415470 O\n0.911726 0.237598 0.923558 O\n0.893137 0.728535 0.392728 O\n0.893297 0.728351 0.892579 O\n0.143006 0.242583 0.343048 O\n0.166728 0.249202 0.796597 O\n0.148476 0.735176 0.354638 O\n0.147754 0.734302 0.854657 O\n0.654468 0.216987 0.353288 O\n0.657556 0.221707 0.849785 O\n0.644847 0.726059 0.358204 O\n0.644307 0.725626 0.858184 O\n0.357891 0.774482 0.149057 O\n0.357994 0.773615 0.649492 O\n0.843355 0.275984 0.154907 O\n0.848019 0.274925 0.653303 O\n0.860239 0.767891 0.141458 O\n0.860598 0.768647 0.641318 O\n0.360465 0.488911 0.142393 O\n0.354289 0.488381 0.647091 O\n0.352537 0.992230 0.158791 O\n0.349487 0.992477 0.668972 O\n0.860349 0.483426 0.140203 O\n0.857524 0.481580 0.641801 O\n0.844422 0.977465 0.145268 O\n0.845973 0.979049 0.646994 O\n0.140536 0.009869 0.368493 O\n0.139676 0.011324 0.865189 O\n0.145947 0.520188 0.356364 O\n0.146600 0.519131 0.853967 O\n0.625494 0.030303 0.342896 O\n0.630480 0.028755 0.842332 O\n0.642964 0.522765 0.358959 O\n0.641668 0.518591 0.858014 O\n0.394359 0.516801 0.396967 O\n0.392740 0.520122 0.894343 O\n0.880492 0.014997 0.389650 O\n0.885932 0.014644 0.893927 O\n0.892586 0.517107 0.393393 O\n0.893902 0.518554 0.893121 O\n0.106898 0.479975 0.104388 O\n0.106016 0.476516 0.605043 O\n0.096992 0.982047 0.117519 O\n0.098432 0.979871 0.620096 O\n0.615092 0.489346 0.116520 O\n0.608292 0.487733 0.611674 O\n0.588173 0.991010 0.077637 O\n0.584994 0.991363 0.578657 O\n0.005810 0.379183 0.281512 O\n0.008492 0.378654 0.785877 O\n-0.000009 0.870332 0.291959 O\n0.000384 0.870571 0.793147 O\n0.500653 0.378912 0.277874 O\n0.495015 0.377414 0.769304 O\n0.517996 0.869517 0.291282 O\n0.518554 0.869169 0.790806 O\n0.486302 0.627817 0.213000 O\n0.486892 0.627108 0.711866 O\n0.994686 0.132429 0.216286 O\n0.000014 0.130353 0.727996 O\n0.994578 0.625124 0.212469 O\n0.993685 0.624423 0.711031 O\n0.237598 0.128690 0.016632 O\n0.254813 0.125425 0.531760 O\n0.236481 0.632344 0.040389 O\n0.236485 0.632002 0.540561 O\n0.750757 0.123801 0.036146 O\n0.746394 0.125595 0.541568 O\n0.744630 0.625726 0.037634 O\n0.744733 0.625140 0.540685 O\n0.282026 0.356033 0.497348 O\n0.267268 0.355754 0.985833 O\n0.281662 0.881172 0.464440 O\n0.279579 0.880805 0.961623 O\n0.740649 0.376815 0.468746 O\n0.746456 0.374981 0.966796 O\n0.748145 0.872745 0.466242 O\n0.749328 0.872803 0.963783 O\n",
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"nelements": 4,
"elements": [
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"chemical_system": "Ca-Mn-O-Sr",
"density": 4.1761608367359715,
"density_atomic": 0.08241041510481865,
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"formula_full": "Sr4 Ca28 Mn32 O88",
"formula_reduced": "SrCa7Mn8O22",
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"energy": -1172.40576886,
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"updated_at": "2021-11-28T01:34:38.461000Z",
"spacegroup": 1
},
{
"id": "mp-667318",
"created_at": "2022-09-04T14:46:54.785525Z",
"structure_string": "K12 Ce8 N36 O108\n1.0\n13.672576 0.000000 0.000000\n0.000000 13.672576 0.000000\n0.000000 0.000000 13.672576\nK Ce N O\n12 8 36 108\ndirect\n0.187470 0.562530 0.375000 K\n0.562530 0.375000 0.187470 K\n0.937470 0.625000 0.687470 K\n0.375000 0.187470 0.562530 K\n0.812530 0.062530 0.125000 K\n0.687470 0.937470 0.625000 K\n0.125000 0.812530 0.062530 K\n0.437470 0.875000 0.312530 K\n0.625000 0.687470 0.937470 K\n0.875000 0.312530 0.437470 K\n0.062530 0.125000 0.812530 K\n0.312530 0.437470 0.875000 K\n0.549130 0.549130 0.549130 Ce\n0.950870 0.450870 0.049130 Ce\n0.049130 0.950870 0.450870 Ce\n0.450870 0.049130 0.950870 Ce\n0.299130 0.799130 0.700870 Ce\n0.799130 0.700870 0.299130 Ce\n0.700870 0.299130 0.799130 Ce\n0.200870 0.200870 0.200870 Ce\n0.610806 0.162499 0.649419 N\n0.875000 0.487256 0.262744 N\n0.762744 0.625000 0.512744 N\n0.100581 0.587501 0.139194 N\n0.337501 0.350581 0.110806 N\n0.889194 0.837501 0.149419 N\n0.625000 0.512744 0.762744 N\n0.587501 0.139194 0.100581 N\n0.125000 0.987256 0.237256 N\n0.912499 0.860806 0.600581 N\n0.737256 0.375000 0.012744 N\n0.139194 0.100581 0.587501 N\n0.110806 0.337501 0.350581 N\n0.375000 0.012744 0.737256 N\n0.087501 0.360806 0.899419 N\n0.899419 0.087501 0.360806 N\n0.412499 0.639194 0.399419 N\n0.487256 0.262744 0.875000 N\n0.389194 0.662499 0.850581 N\n0.649419 0.610806 0.162499 N\n0.837501 0.149419 0.889194 N\n0.237256 0.125000 0.987256 N\n0.162499 0.649419 0.610806 N\n0.512744 0.762744 0.625000 N\n0.600581 0.912499 0.860806 N\n0.662499 0.850581 0.389194 N\n0.012744 0.737256 0.375000 N\n0.149419 0.889194 0.837501 N\n0.360806 0.899419 0.087501 N\n0.860806 0.600581 0.912499 N\n0.399419 0.412499 0.639194 N\n0.850581 0.389194 0.662499 N\n0.987256 0.237256 0.125000 N\n0.639194 0.399419 0.412499 N\n0.350581 0.110806 0.337501 N\n0.262744 0.875000 0.487256 N\n0.145051 0.321422 0.841048 O\n0.332756 0.074467 0.253055 O\n0.832756 0.425533 0.746945 O\n0.321422 0.841048 0.145051 O\n0.571422 0.104949 0.591048 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],
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"formula_full": "K12 Ce8 N36 O108",
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"energy": -1133.6521301399998,
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"updated_at": "2021-11-28T01:37:51.272000Z",
"spacegroup": 213
},
{
"id": "mp-1247717",
"created_at": "2022-09-04T14:41:20.228176Z",
"structure_string": "Ca32 Mn24 Al8 O88\n1.0\n10.824257 -0.016325 -0.060800\n-0.022623 15.228153 0.045775\n-0.059590 0.032394 10.760565\nCa Mn Al O\n32 24 8 88\ndirect\n0.010276 0.112635 0.500502 Ca\n0.021339 0.120764 0.991920 Ca\n0.021050 0.627842 0.501667 Ca\n0.023600 0.626142 0.995569 Ca\n0.522131 0.127400 0.505432 Ca\n0.525352 0.121649 0.975284 Ca\n0.520844 0.625305 0.499390 Ca\n0.527052 0.629404 0.996009 Ca\n0.496076 0.365729 0.005768 Ca\n0.476717 0.382500 0.509064 Ca\n0.499439 0.874587 0.978502 Ca\n0.481757 0.872484 0.508247 Ca\n0.970195 0.379724 0.001629 Ca\n0.974298 0.387027 0.508629 Ca\n0.982780 0.874804 0.011068 Ca\n0.973018 0.873081 0.507151 Ca\n0.229604 0.385018 0.257170 Ca\n0.239785 0.378637 0.744256 Ca\n0.227860 0.881244 0.242490 Ca\n0.239554 0.877703 0.758780 Ca\n0.729705 0.385249 0.249677 Ca\n0.727765 0.374906 0.752040 Ca\n0.739564 0.866814 0.242177 Ca\n0.726688 0.874913 0.742177 Ca\n0.248068 0.120100 0.251955 Ca\n0.273789 0.119621 0.735937 Ca\n0.265805 0.620936 0.257653 Ca\n0.256378 0.630897 0.747281 Ca\n0.755721 0.119479 0.255393 Ca\n0.765115 0.119258 0.754232 Ca\n0.777340 0.626365 0.255502 Ca\n0.777087 0.624321 0.757552 Ca\n0.997096 0.993722 0.254337 Mn\n0.998675 0.997921 0.754316 Mn\n0.998383 0.501976 0.252390 Mn\n0.006761 0.499073 0.753865 Mn\n0.496471 0.501721 0.247007 Mn\n0.505371 0.500548 0.742823 Mn\n0.258894 0.004209 0.003688 Mn\n0.248947 0.500254 0.501471 Mn\n0.751062 0.997529 0.994801 Mn\n0.742919 0.000036 0.500322 Mn\n0.748688 0.501166 0.004201 Mn\n0.751128 0.501177 0.498752 Mn\n0.253140 0.745204 0.998236 Mn\n0.250645 0.753915 0.496872 Mn\n0.753286 0.243371 0.004234 Mn\n0.752628 0.251183 0.504787 Mn\n0.752947 0.749415 0.998426 Mn\n0.751959 0.747871 0.500827 Mn\n0.992306 0.249099 0.755464 Mn\n0.004901 0.747398 0.252839 Mn\n0.001474 0.752217 0.750387 Mn\n0.499318 0.248890 0.743675 Mn\n0.506564 0.746981 0.254491 Mn\n0.499170 0.749059 0.747931 Mn\n0.510353 0.981536 0.227134 Al\n0.497807 0.999059 0.741456 Al\n0.230066 0.995705 0.514349 Al\n0.232975 0.493778 0.016956 Al\n0.251647 0.253793 0.954914 Al\n0.270545 0.240796 0.469926 Al\n0.985767 0.265340 0.283785 Al\n0.518300 0.261475 0.272328 Al\n0.116748 0.767327 0.113576 O\n0.103979 0.770396 0.600419 O\n0.561241 0.242374 0.117942 O\n0.605946 0.275975 0.603352 O\n0.602171 0.768897 0.102162 O\n0.599357 0.762983 0.600146 O\n0.392489 0.216650 0.356082 O\n0.395872 0.229373 0.886895 O\n0.390924 0.727483 0.389810 O\n0.401549 0.733283 0.899288 O\n0.899203 0.228126 0.411539 O\n0.900534 0.233562 0.900845 O\n0.897449 0.729186 0.397397 O\n0.897027 0.727893 0.896422 O\n0.136345 0.232069 0.337319 O\n0.153318 0.234585 0.823355 O\n0.148395 0.728151 0.354205 O\n0.144347 0.735827 0.851695 O\n0.653480 0.233406 0.356879 O\n0.646543 0.232325 0.853252 O\n0.653216 0.727727 0.357781 O\n0.646446 0.730903 0.850507 O\n0.359373 0.263512 0.625603 O\n0.349717 0.769872 0.646208 O\n0.893303 0.243941 0.149190 O\n0.861037 0.278718 0.644192 O\n0.859285 0.768133 0.142750 O\n0.855074 0.772384 0.646900 O\n0.360247 0.477272 0.133557 O\n0.357147 0.479586 0.642735 O\n0.366021 0.014099 0.163238 O\n0.359631 0.989551 0.627022 O\n0.854372 0.480026 0.148252 O\n0.858189 0.479486 0.649716 O\n0.855956 0.983955 0.145082 O\n0.858782 0.979647 0.646132 O\n0.139110 0.015613 0.363832 O\n0.149478 0.025188 0.863044 O\n0.148779 0.515621 0.352756 O\n0.163169 0.512621 0.859167 O\n0.590027 0.037573 0.345652 O\n0.643156 0.012881 0.852464 O\n0.646077 0.521356 0.349905 O\n0.637332 0.520895 0.862086 O\n0.394275 0.015548 0.888381 O\n0.392621 0.517232 0.394846 O\n0.881264 0.025556 0.383877 O\n0.894905 0.021687 0.895439 O\n0.900074 0.523052 0.396835 O\n0.899693 0.513200 0.898562 O\n0.100259 0.475563 0.111377 O\n0.109856 0.479782 0.606976 O\n0.108407 0.998000 0.113402 O\n0.101670 0.980027 0.613832 O\n0.602689 0.479542 0.107747 O\n0.612444 0.481461 0.599574 O\n0.609885 0.977289 0.098929 O\n0.603531 0.983611 0.602392 O\n0.004977 0.379048 0.290818 O\n0.021169 0.373444 0.783644 O\n0.008902 0.868115 0.287131 O\n0.017296 0.876392 0.797505 O\n0.500044 0.376352 0.287702 O\n0.497017 0.377581 0.790417 O\n0.488813 0.871426 0.278242 O\n0.502915 0.874401 0.769699 O\n0.499219 0.125531 0.717300 O\n0.480797 0.626144 0.205989 O\n0.475735 0.623233 0.722469 O\n0.988703 0.128681 0.710104 O\n0.996051 0.622233 0.209025 O\n0.999198 0.624470 0.717278 O\n0.210895 0.176019 0.064766 O\n0.238416 0.126073 0.517452 O\n0.253615 0.617961 0.032291 O\n0.239689 0.623858 0.536060 O\n0.737547 0.120781 0.037139 O\n0.738253 0.128192 0.541383 O\n0.741988 0.625799 0.038851 O\n0.743808 0.624294 0.543486 O\n0.246726 0.363216 0.469250 O\n0.257038 0.367962 0.985906 O\n0.262964 0.879899 0.457570 O\n0.282374 0.868192 0.005206 O\n0.763586 0.377168 0.458216 O\n0.748498 0.369656 0.982767 O\n0.751326 0.875512 0.457585 O\n0.763541 0.874140 0.958885 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9554338302907825,
"density_atomic": 0.08570014895744513,
"volume": 1773.6258553701746,
"volume_molar": 7.026989839878021,
"formula_full": "Ca32 Mn24 Al8 O88",
"formula_reduced": "Ca4Mn3AlO11",
"formula_anonymous": "AB3C4D11",
"energy": -1160.0723558900002,
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"total_magnetization": 79.9999983,
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"updated_at": "2021-11-28T01:35:19.088000Z",
"spacegroup": 1
},
{
"id": "mp-1456",
"created_at": "2022-09-04T14:41:03.079581Z",
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0.000000 Fe\n0.884542 0.121299 0.585941 Fe\n0.115458 0.878701 0.085941 Fe\n0.621299 0.615458 0.335941 Fe\n0.378701 0.384542 0.835941 Fe\n0.878701 0.115458 0.914059 Fe\n0.121299 0.884542 0.414059 Fe\n0.615458 0.621299 0.664059 Fe\n0.384542 0.378701 0.164059 Fe\n0.885506 0.368895 0.668678 Fe\n0.114494 0.631105 0.168678 Fe\n0.868895 0.614494 0.418678 Fe\n0.131105 0.385506 0.918678 Fe\n0.631105 0.114494 0.831322 Fe\n0.368895 0.885506 0.331322 Fe\n0.614494 0.868895 0.581322 Fe\n0.385506 0.131105 0.081322 Fe\n0.356707 0.876026 0.661975 Fe\n0.643293 0.123974 0.161975 Fe\n0.376026 0.143293 0.411975 Fe\n0.623974 0.856707 0.911975 Fe\n0.123974 0.643293 0.838025 Fe\n0.876026 0.356707 0.338025 Fe\n0.143293 0.376026 0.588025 Fe\n0.856707 0.623974 0.088025 Fe\n0.363373 0.130514 0.746377 Fe\n0.636627 0.869486 0.246377 Fe\n0.630514 0.136627 0.496377 Fe\n0.369486 0.863373 0.996377 Fe\n0.869486 0.636627 0.753623 Fe\n0.130514 0.363373 0.253623 Fe\n0.136627 0.630514 0.503623 Fe\n0.863373 0.369486 0.003623 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O\n0.131324 0.883426 0.001915 O\n",
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"formula_full": "Fe64 O96",
"formula_reduced": "Fe2O3",
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"updated_at": "2021-11-28T01:34:59.985000Z",
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},
{
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