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{
"id": "mp-559956",
"created_at": "2022-09-04T14:41:53.825044Z",
"structure_string": "Pr40 O72\n1.0\n20.298629 0.000000 0.000000\n0.000000 6.948473 0.000000\n0.000000 2.564075 13.167841\nPr O\n40 72\ndirect\n0.105597 0.870833 0.877088 Pr\n0.505974 0.121560 0.129803 Pr\n0.397872 0.089675 0.618769 Pr\n0.897872 0.910325 0.881231 Pr\n0.704573 0.616008 0.621150 Pr\n0.508959 0.639084 0.616949 Pr\n0.602128 0.910325 0.381231 Pr\n0.801655 0.115397 0.642951 Pr\n0.991041 0.639084 0.116949 Pr\n0.394403 0.870833 0.377088 Pr\n0.800035 0.836342 0.369080 Pr\n0.008959 0.360916 0.883051 Pr\n0.587888 0.387102 0.865640 Pr\n0.912112 0.387102 0.365640 Pr\n0.102128 0.089675 0.118769 Pr\n0.494026 0.878440 0.870197 Pr\n0.300035 0.163658 0.130920 Pr\n0.398382 0.367106 0.893016 Pr\n0.005974 0.878440 0.370197 Pr\n0.795427 0.616008 0.121150 Pr\n0.101618 0.367106 0.393016 Pr\n0.698345 0.115397 0.142951 Pr\n0.894403 0.129167 0.122912 Pr\n0.198345 0.884603 0.357049 Pr\n0.412112 0.612898 0.134360 Pr\n0.601618 0.632894 0.106984 Pr\n0.491041 0.360916 0.383051 Pr\n0.301655 0.884603 0.857049 Pr\n0.605597 0.129167 0.622912 Pr\n0.898382 0.632894 0.606984 Pr\n0.199730 0.627983 0.123063 Pr\n0.199965 0.163658 0.630920 Pr\n0.087888 0.612898 0.634360 Pr\n0.300270 0.627983 0.623063 Pr\n0.699965 0.836342 0.869080 Pr\n0.204573 0.383992 0.878850 Pr\n0.800270 0.372017 0.876937 Pr\n0.295427 0.383992 0.378850 Pr\n0.994026 0.121560 0.629803 Pr\n0.699730 0.372017 0.376937 Pr\n0.605313 0.821040 0.562310 O\n0.391765 0.930025 0.180237 O\n0.290631 0.932599 0.674493 O\n0.504124 0.948409 0.684471 O\n0.998085 0.820887 0.560752 O\n0.489408 0.318610 0.574100 O\n0.103607 0.564767 0.818027 O\n0.097022 0.777431 0.066124 O\n0.501915 0.820887 0.060752 O\n0.197477 0.480118 0.679798 O\n0.189675 0.549424 0.305428 O\n0.709369 0.067401 0.325507 O\n0.995876 0.948409 0.184471 O\n0.298497 0.079225 0.311886 O\n0.394164 0.703505 0.948925 O\n0.192811 0.323246 0.071747 O\n0.799570 0.839296 0.547866 O\n0.108235 0.930025 0.680237 O\n0.713000 0.300622 0.557763 O\n0.790631 0.067401 0.825507 O\n0.093801 0.306766 0.574026 O\n0.396393 0.564767 0.318027 O\n0.902978 0.222569 0.933876 O\n0.299570 0.160704 0.952134 O\n0.894164 0.296495 0.551075 O\n0.213000 0.699378 0.942237 O\n0.495876 0.051591 0.315529 O\n0.396998 0.094908 0.798628 O\n0.810325 0.450576 0.694572 O\n0.989408 0.681390 0.925900 O\n0.105836 0.703505 0.448925 O\n0.012047 0.556942 0.299755 O\n0.307189 0.323246 0.571747 O\n0.394687 0.178960 0.437690 O\n0.891765 0.069975 0.319763 O\n0.787000 0.300622 0.057763 O\n0.103002 0.094908 0.298628 O\n0.807189 0.676754 0.928253 O\n0.987953 0.443058 0.700245 O\n0.498085 0.179113 0.939248 O\n0.689675 0.450576 0.194572 O\n0.004124 0.051591 0.815529 O\n0.001915 0.179113 0.439248 O\n0.603607 0.435233 0.681973 O\n0.512047 0.443058 0.200245 O\n0.896393 0.435233 0.181973 O\n0.200430 0.160704 0.452134 O\n0.802523 0.519882 0.320202 O\n0.310325 0.549424 0.805428 O\n0.597022 0.222569 0.433876 O\n0.605836 0.296495 0.051075 O\n0.510592 0.681390 0.425900 O\n0.603002 0.905092 0.201372 O\n0.406199 0.306766 0.074026 O\n0.105313 0.178960 0.937690 O\n0.701503 0.920775 0.688114 O\n0.608235 0.069975 0.819763 O\n0.697477 0.519882 0.820202 O\n0.906199 0.693234 0.425974 O\n0.894687 0.821040 0.062310 O\n0.010592 0.318610 0.074100 O\n0.402978 0.777431 0.566124 O\n0.201503 0.079225 0.811886 O\n0.287000 0.699378 0.442237 O\n0.896998 0.905092 0.701372 O\n0.593801 0.693234 0.925974 O\n0.798497 0.920775 0.188114 O\n0.302523 0.480118 0.179798 O\n0.487953 0.556942 0.799755 O\n0.209369 0.932599 0.174493 O\n0.692811 0.676754 0.428253 O\n0.700430 0.839296 0.047866 O\n",
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"elements": [
"Pr",
"O"
],
"chemical_system": "O-Pr",
"density": 6.069278837727018,
"density_atomic": 0.060304173349513934,
"volume": 1857.2512278854203,
"volume_molar": 9.986275286615033,
"formula_full": "Pr40 O72",
"formula_reduced": "Pr5O9",
"formula_anonymous": "A5B9",
"energy": -912.55192554,
"energy_per_atom": -8.147785049464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -863.08792554,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.4105405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.890000Z",
"spacegroup": 14
},
{
"id": "mp-1196516",
"created_at": "2022-09-04T14:41:54.992271Z",
"structure_string": "P14 H108 Ir4 C36 Cl2 F12\n1.0\n9.419019 -0.010846 3.243842\n-0.592527 15.297855 1.882715\n0.101739 0.050281 14.979677\nP H Ir C Cl F\n14 108 4 36 2 12\ndirect\n0.702043 0.934667 0.178850 P\n0.297957 0.065333 0.821150 P\n0.923147 0.972553 0.299952 P\n0.076853 0.027447 0.700048 P\n0.687068 0.841948 0.479857 P\n0.312932 0.158052 0.520143 P\n0.634566 0.551519 0.253426 P\n0.365434 0.448481 0.746574 P\n0.934117 0.484415 0.294423 P\n0.065883 0.515585 0.705577 P\n0.095334 0.631626 0.098874 P\n0.904666 0.368374 0.901126 P\n0.631361 0.755252 0.853749 P\n0.368639 0.244748 0.146251 P\n0.831969 0.071663 0.099222 H\n0.168031 0.928337 0.900778 H\n0.662533 0.067812 0.082802 H\n0.337467 0.932188 0.917198 H\n0.674181 0.089421 0.193997 H\n0.325819 0.910579 0.806003 H\n0.810886 0.814392 0.098961 H\n0.189114 0.185608 0.901039 H\n0.737712 0.883188 0.022763 H\n0.262288 0.116812 0.977237 H\n0.901885 0.914776 0.037463 H\n0.098115 0.085224 0.962537 H\n0.443048 0.947004 0.243460 H\n0.556952 0.052996 0.756540 H\n0.501094 0.923612 0.122701 H\n0.498906 0.076388 0.877299 H\n0.489467 0.838358 0.217620 H\n0.510533 0.161642 0.782380 H\n0.854949 0.086725 0.404301 H\n0.145051 0.913275 0.595699 H\n0.026473 0.112155 0.313126 H\n0.973527 0.887845 0.686874 H\n0.866468 0.125157 0.284766 H\n0.133532 0.874843 0.715234 H\n0.079928 0.860087 0.324252 H\n0.920072 0.139913 0.675748 H\n0.136326 0.962709 0.347658 H\n0.863674 0.037291 0.652342 H\n0.990142 0.898726 0.434602 H\n0.009858 0.101274 0.565398 H\n0.018678 0.044425 0.134676 H\n0.981322 0.955575 0.865324 H\n0.156004 0.002050 0.176285 H\n0.843996 0.997950 0.823715 H\n0.044841 0.929122 0.143982 H\n0.955159 0.070878 0.856018 H\n0.473156 0.748617 0.510143 H\n0.526844 0.251383 0.489857 H\n0.477566 0.790028 0.615606 H\n0.522434 0.209972 0.384394 H\n0.428718 0.859134 0.527072 H\n0.571282 0.140866 0.472928 H\n0.885636 0.757742 0.501330 H\n0.114364 0.242258 0.498670 H\n0.729223 0.734967 0.604755 H\n0.270777 0.265033 0.395245 H\n0.744972 0.690138 0.496660 H\n0.255028 0.309862 0.503340 H\n0.632590 0.979564 0.543063 H\n0.367410 0.020436 0.456937 H\n0.664656 0.898651 0.630351 H\n0.335344 0.101349 0.369649 H\n0.809785 0.951769 0.533272 H\n0.190215 0.048231 0.466728 H\n0.603505 0.400670 0.331884 H\n0.396495 0.599330 0.668116 H\n0.457778 0.428769 0.290947 H\n0.542222 0.571231 0.709053 H\n0.625639 0.406511 0.208696 H\n0.374361 0.593489 0.791304 H\n0.541332 0.667433 0.346038 H\n0.458668 0.332567 0.653962 H\n0.402224 0.585476 0.365952 H\n0.597776 0.414524 0.634048 H\n0.535369 0.568680 0.422392 H\n0.464631 0.431320 0.577608 H\n0.597167 0.561780 0.098620 H\n0.402833 0.438220 0.901380 H\n0.444247 0.591840 0.190111 H\n0.555753 0.408160 0.809889 H\n0.594919 0.666412 0.136867 H\n0.405081 0.333588 0.863133 H\n0.044091 0.362692 0.209535 H\n0.955909 0.637308 0.790465 H\n0.984973 0.332543 0.335488 H\n0.015027 0.667457 0.664512 H\n0.858752 0.340795 0.273211 H\n0.141248 0.659205 0.726789 H\n0.082004 0.578862 0.343168 H\n0.917996 0.421138 0.656832 H\n0.111014 0.466059 0.376072 H\n0.888986 0.533941 0.623928 H\n0.190812 0.516484 0.255917 H\n0.809188 0.483516 0.744083 H\n0.702242 0.453052 0.422262 H\n0.297758 0.546948 0.577738 H\n0.846476 0.425505 0.464756 H\n0.153524 0.574495 0.535244 H\n0.804609 0.537765 0.443158 H\n0.195391 0.462235 0.556842 H\n0.983762 0.715347 0.991015 H\n0.016238 0.284653 0.008985 H\n0.174304 0.728112 0.947217 H\n0.825696 0.271888 0.052783 H\n0.088490 0.629885 0.937800 H\n0.911510 0.370115 0.062200 H\n0.225298 0.695873 0.189364 H\n0.774702 0.304127 0.810636 H\n0.309917 0.727989 0.063523 H\n0.690083 0.272011 0.936477 H\n0.148305 0.776276 0.127939 H\n0.851695 0.223724 0.872061 H\n0.166210 0.497968 0.031377 H\n0.833790 0.502032 0.968623 H\n0.316746 0.573729 0.000577 H\n0.683254 0.426271 0.999423 H\n0.251967 0.510744 0.115624 H\n0.748033 0.489256 0.884376 H\n0.743558 0.882855 0.317992 Ir\n0.256442 0.117145 0.682008 Ir\n0.871996 0.591362 0.207425 Ir\n0.128004 0.408638 0.792575 Ir\n0.718983 0.051825 0.134085 C\n0.281017 0.948175 0.865915 C\n0.796348 0.882547 0.073172 C\n0.203652 0.117453 0.926828 C\n0.515352 0.908397 0.192553 C\n0.484648 0.091603 0.807447 C\n0.917755 0.084949 0.329068 C\n0.082245 0.915051 0.670932 C\n0.043789 0.919131 0.358230 C\n0.956211 0.080869 0.641770 C\n0.047625 0.988676 0.176556 C\n0.952375 0.011324 0.823444 C\n0.497933 0.806634 0.538474 C\n0.502067 0.193366 0.461526 C\n0.769305 0.747342 0.526363 C\n0.230695 0.252658 0.473637 C\n0.699919 0.925527 0.554428 C\n0.300081 0.074473 0.445572 C\n0.573540 0.436408 0.273652 C\n0.426460 0.563592 0.726348 C\n0.514786 0.596854 0.357465 C\n0.485214 0.403146 0.642535 C\n0.561285 0.597206 0.160781 C\n0.438715 0.402794 0.839219 C\n0.957943 0.369160 0.276262 C\n0.042057 0.630840 0.723738 C\n0.095887 0.513744 0.319570 C\n0.904113 0.486256 0.680430 C\n0.809573 0.473507 0.418150 C\n0.190427 0.526493 0.581850 C\n0.083138 0.681416 0.982992 C\n0.916862 0.318584 0.017008 C\n0.207026 0.715699 0.121510 C\n0.792974 0.284301 0.878490 C\n0.220408 0.545705 0.057893 C\n0.779592 0.454295 0.942107 C\n0.800097 0.736735 0.260004 Cl\n0.199903 0.263265 0.739996 Cl\n0.555918 0.818523 0.935222 F\n0.444082 0.181477 0.064778 F\n0.766411 0.744179 0.893049 F\n0.233589 0.255821 0.106951 F\n0.706878 0.692176 0.771464 F\n0.293122 0.307824 0.228536 F\n0.496888 0.766697 0.813182 F\n0.503112 0.233303 0.186818 F\n0.713459 0.841876 0.779316 F\n0.286541 0.158124 0.220684 F\n0.549275 0.668954 0.927252 F\n0.450725 0.331046 0.072748 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"P",
"H",
"Ir",
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-Ir-P",
"density": 1.5759281866086337,
"density_atomic": 0.08177305807253206,
"volume": 2152.298130319272,
"volume_molar": 7.364455851288341,
"formula_full": "P14 H108 Ir4 C36 Cl2 F12",
"formula_reduced": "P7H54Ir2C18ClF6",
"formula_anonymous": "AB2C6D7E18F54",
"energy": -912.1300791799998,
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"band_gap": 1.031,
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"updated_at": "2021-11-28T01:35:38.447000Z",
"spacegroup": 2
},
{
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"id": "mp-1173826",
"created_at": "2022-09-04T14:42:54.580977Z",
"structure_string": "Na21 As33 O93\n1.0\n11.375815 0.000000 0.000000\n5.670403 9.884928 0.000000\n0.062198 0.077613 16.471030\nNa As O\n21 33 93\ndirect\n0.773971 0.454630 0.668419 Na\n0.768856 0.463010 0.336294 Na\n0.771264 0.458407 0.003465 Na\n0.459222 0.771361 0.670046 Na\n0.976311 0.006162 0.657877 Na\n0.451968 0.776037 0.336993 Na\n0.454080 0.774536 0.002567 Na\n0.014573 0.971182 0.327948 Na\n0.773299 0.773168 0.669941 Na\n0.772428 0.774967 0.337043 Na\n0.773726 0.775085 0.003912 Na\n0.221516 0.236073 0.998262 Na\n0.236337 0.222037 0.664937 Na\n0.237280 0.219502 0.331653 Na\n0.008198 0.980124 0.986536 Na\n0.546431 0.224938 0.995486 Na\n0.542634 0.219181 0.331434 Na\n0.545248 0.218498 0.665972 Na\n0.218085 0.545560 0.998844 Na\n0.225743 0.544865 0.661849 Na\n0.224454 0.549913 0.329940 Na\n0.508728 0.493130 0.833026 As\n0.492945 0.508962 0.500473 As\n0.494323 0.507373 0.166896 As\n0.022823 0.254087 0.507026 As\n0.994634 0.255114 0.832972 As\n0.023259 0.252840 0.174021 As\n0.254873 0.721565 0.838003 As\n0.246553 0.752997 0.501781 As\n0.248043 0.751312 0.166018 As\n0.667695 0.666059 0.841014 As\n0.665927 0.668013 0.508426 As\n0.666070 0.667639 0.174706 As\n0.002395 0.498673 0.829756 As\n0.997950 0.508544 0.500053 As\n0.998231 0.507502 0.167198 As\n0.253387 0.023375 0.839096 As\n0.254012 0.995113 0.501245 As\n0.254794 0.994061 0.166154 As\n0.498418 0.002527 0.497789 As\n0.508404 0.997933 0.833030 As\n0.499114 0.002157 0.163910 As\n0.753386 0.000169 0.833004 As\n0.750056 0.995083 0.499077 As\n0.751381 0.994221 0.166314 As\n0.334003 0.333635 0.825374 As\n0.332575 0.335107 0.492409 As\n0.333627 0.333857 0.159339 As\n0.752834 0.246793 0.833728 As\n0.721761 0.255156 0.505979 As\n0.723497 0.253275 0.173932 As\n0.994757 0.749673 0.831232 As\n0.000094 0.753105 0.500683 As\n0.000748 0.751897 0.166232 As\n0.906021 0.191198 0.768581 O\n0.654225 0.405407 0.767298 O\n0.646922 0.403077 0.103976 O\n0.645918 0.404989 0.436684 O\n0.844710 0.310527 0.896841 O\n0.856155 0.286381 0.534989 O\n0.856040 0.287822 0.202964 O\n0.404761 0.645611 0.769188 O\n0.404866 0.654667 0.435080 O\n0.406594 0.652628 0.100361 O\n0.944414 0.406138 0.764962 O\n0.950340 0.403641 0.436827 O\n0.951813 0.402471 0.103692 O\n0.589945 0.584893 0.558180 O\n0.584941 0.589660 0.890874 O\n0.590186 0.584466 0.224632 O\n0.666870 0.666476 0.406951 O\n0.665004 0.667827 0.739684 O\n0.668002 0.665075 0.073357 O\n0.284930 0.856946 0.866207 O\n0.310780 0.844584 0.564797 O\n0.189585 0.906983 0.437280 O\n0.311038 0.843406 0.229019 O\n0.191019 0.905570 0.101142 O\n0.825562 0.586881 0.889141 O\n0.824796 0.584295 0.224376 O\n0.824539 0.584852 0.557640 O\n0.584585 0.824512 0.890140 O\n0.587110 0.825396 0.556550 O\n0.587328 0.824812 0.222905 O\n0.945093 0.649122 0.763998 O\n0.941822 0.653744 0.434024 O\n0.942839 0.651916 0.100278 O\n0.099881 0.102730 0.900764 O\n0.102128 0.100345 0.568768 O\n0.102804 0.098321 0.234643 O\n0.402774 0.952407 0.769076 O\n0.405883 0.945207 0.098479 O\n0.404660 0.946365 0.432800 O\n0.357188 0.055931 0.904944 O\n0.349770 0.058247 0.563753 O\n0.350044 0.057106 0.229484 O\n0.152763 0.148764 0.766434 O\n0.147078 0.153537 0.434129 O\n0.147411 0.153226 0.100494 O\n0.844729 0.843100 0.894675 O\n0.843226 0.844905 0.562466 O\n0.844928 0.843210 0.229049 O\n0.652582 0.943322 0.766335 O\n0.649563 0.945586 0.098621 O\n0.648302 0.946680 0.431581 O\n0.597091 0.054537 0.898953 O\n0.591393 0.058240 0.562625 O\n0.592280 0.057190 0.229620 O\n0.907024 0.904288 0.767933 O\n0.904129 0.907396 0.435729 O\n0.904726 0.906320 0.101941 O\n0.058422 0.349701 0.895664 O\n0.056147 0.357443 0.572383 O\n0.056702 0.356152 0.239527 O\n0.412393 0.175142 0.777429 O\n0.410393 0.179114 0.440985 O\n0.411188 0.178313 0.107679 O\n0.691738 0.154788 0.770714 O\n0.699818 0.154251 0.432624 O\n0.699984 0.153425 0.100425 O\n0.331872 0.334210 0.926927 O\n0.811393 0.093649 0.898703 O\n0.793972 0.101257 0.567252 O\n0.334487 0.331719 0.594032 O\n0.333508 0.332267 0.261053 O\n0.797825 0.098846 0.234766 O\n0.178183 0.411172 0.773253 O\n0.173857 0.413178 0.444488 O\n0.174779 0.412093 0.111274 O\n0.413115 0.413726 0.777032 O\n0.413432 0.413604 0.444347 O\n0.414250 0.412373 0.111115 O\n0.058427 0.591063 0.894795 O\n0.054729 0.596627 0.566321 O\n0.055414 0.595732 0.232738 O\n0.596603 0.347068 0.899238 O\n0.585263 0.357258 0.571986 O\n0.586259 0.356193 0.239442 O\n0.153539 0.699451 0.764853 O\n0.154489 0.692069 0.438409 O\n0.155148 0.690460 0.103601 O\n0.357138 0.585130 0.904426 O\n0.348273 0.595594 0.232469 O\n0.347564 0.596228 0.566992 O\n0.101308 0.793293 0.899456 O\n0.096513 0.806983 0.231597 O\n0.093851 0.810503 0.566744 O\n",
"nsites": 147,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 3.9834788586789194,
"density_atomic": 0.07936710614488164,
"volume": 1852.152700788373,
"volume_molar": 7.587703587184861,
"formula_full": "Na21 As33 O93",
"formula_reduced": "Na7As11O31",
"formula_anonymous": "A7B11C31",
"energy": -910.40775733,
"energy_per_atom": -6.193250049863946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -846.51675733,
"band_gap": 2.1613999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.381000Z",
"spacegroup": 1
}
]
}