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{
"id": "mp-1194938",
"created_at": "2022-09-04T14:46:55.080422Z",
"structure_string": "Na4 H96 Ru4 C32 N80\n1.0\n13.624447 -0.000000 0.000000\n0.000000 13.624447 0.000000\n0.000000 0.000000 13.624447\nNa H Ru C N\n4 96 4 32 80\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Na\n0.000000 -0.000000 0.500000 Na\n0.286779 0.206168 0.601497 H\n0.713221 0.706168 0.898503 H\n0.213221 0.793832 0.101497 H\n0.786779 0.293832 0.398503 H\n0.601497 0.286779 0.206168 H\n0.898503 0.713221 0.706168 H\n0.101497 0.213221 0.793832 H\n0.398503 0.786779 0.293832 H\n0.206168 0.601497 0.286779 H\n0.706168 0.898503 0.713221 H\n0.793832 0.101497 0.213221 H\n0.293832 0.398503 0.786779 H\n0.713221 0.793832 0.398503 H\n0.286779 0.293832 0.101497 H\n0.786779 0.206168 0.898503 H\n0.213221 0.706168 0.601497 H\n0.398503 0.713221 0.793832 H\n0.101497 0.286779 0.293832 H\n0.898503 0.786779 0.206168 H\n0.601497 0.213221 0.706168 H\n0.793832 0.398503 0.713221 H\n0.293832 0.101497 0.286779 H\n0.206168 0.898503 0.786779 H\n0.706168 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0.173161 H\n0.772412 0.915269 0.826839 H\n0.727588 0.084731 0.326839 H\n0.227588 0.415269 0.673161 H\n0.826839 0.727588 0.415269 H\n0.173161 0.227588 0.084731 H\n0.673161 0.272412 0.915269 H\n0.326839 0.772412 0.584731 H\n0.415269 0.826839 0.727588 H\n0.084731 0.173161 0.227588 H\n0.915269 0.673161 0.272412 H\n0.584731 0.326839 0.772412 H\n0.727588 0.415269 0.826839 H\n0.227588 0.084731 0.173161 H\n0.272412 0.915269 0.673161 H\n0.772412 0.584731 0.326839 H\n0.297905 0.242873 0.863984 H\n0.702095 0.742873 0.636016 H\n0.202095 0.757127 0.363984 H\n0.797905 0.257127 0.136016 H\n0.863984 0.297905 0.242873 H\n0.636016 0.702095 0.742873 H\n0.363984 0.202095 0.757127 H\n0.136016 0.797905 0.257127 H\n0.242873 0.863984 0.297905 H\n0.742873 0.636016 0.702095 H\n0.757127 0.363984 0.202095 H\n0.257127 0.136016 0.797905 H\n0.702095 0.757127 0.136016 H\n0.297905 0.257127 0.363984 H\n0.797905 0.242873 0.636016 H\n0.202095 0.742873 0.863984 H\n0.136016 0.702095 0.757127 H\n0.363984 0.297905 0.257127 H\n0.636016 0.797905 0.242873 H\n0.863984 0.202095 0.742873 H\n0.757127 0.136016 0.702095 H\n0.257127 0.363984 0.297905 H\n0.242873 0.636016 0.797905 H\n0.742873 0.863984 0.202095 H\n0.500000 -0.000000 0.500000 Ru\n0.500000 0.500000 -0.000000 Ru\n0.000000 -0.000000 -0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.292017 0.207983 0.792017 C\n0.707983 0.707983 0.707983 C\n0.207983 0.792017 0.292017 C\n0.792017 0.292017 0.207983 C\n0.707983 0.792017 0.207983 C\n0.292017 0.292017 0.292017 C\n0.792017 0.207983 0.707983 C\n0.207983 0.707983 0.792017 C\n0.214290 0.222097 0.631985 C\n0.785710 0.722097 0.868015 C\n0.285710 0.777903 0.131985 C\n0.714290 0.277903 0.368015 C\n0.631985 0.214290 0.222097 C\n0.868015 0.785710 0.722097 C\n0.131985 0.285710 0.777903 C\n0.368015 0.714290 0.277903 C\n0.222097 0.631985 0.214290 C\n0.722097 0.868015 0.785710 C\n0.777903 0.131985 0.285710 C\n0.277903 0.368015 0.714290 C\n0.785710 0.777903 0.368015 C\n0.214290 0.277903 0.131985 C\n0.714290 0.222097 0.868015 C\n0.285710 0.722097 0.631985 C\n0.368015 0.785710 0.777903 C\n0.131985 0.214290 0.277903 C\n0.868015 0.714290 0.222097 C\n0.631985 0.285710 0.722097 C\n0.777903 0.368015 0.785710 C\n0.277903 0.131985 0.214290 C\n0.222097 0.868015 0.714290 C\n0.722097 0.631985 0.285710 C\n0.468554 0.217775 0.483411 N\n0.531446 0.717775 0.016589 N\n0.031446 0.782225 0.983411 N\n0.968554 0.282225 0.516589 N\n0.483411 0.468554 0.217775 N\n0.016589 0.531446 0.717775 N\n0.983411 0.031446 0.782225 N\n0.516589 0.968554 0.282225 N\n0.217775 0.483411 0.468554 N\n0.717775 0.016589 0.531446 N\n0.782225 0.983411 0.031446 N\n0.282225 0.516589 0.968554 N\n0.531446 0.782225 0.516589 N\n0.468554 0.282225 0.983411 N\n0.968554 0.217775 0.016589 N\n0.031446 0.717775 0.483411 N\n0.516589 0.531446 0.782225 N\n0.983411 0.468554 0.282225 N\n0.016589 0.968554 0.217775 N\n0.483411 0.031446 0.717775 N\n0.782225 0.516589 0.531446 N\n0.282225 0.983411 0.468554 N\n0.217775 0.016589 0.968554 N\n0.717775 0.483411 0.031446 N\n0.460413 0.137762 0.447544 N\n0.539587 0.637762 0.052456 N\n0.039587 0.862238 0.947544 N\n0.960413 0.362238 0.552456 N\n0.447544 0.460413 0.137762 N\n0.052456 0.539587 0.637762 N\n0.947544 0.039587 0.862238 N\n0.552456 0.960413 0.362238 N\n0.137762 0.447544 0.460413 N\n0.637762 0.052456 0.539587 N\n0.862238 0.947544 0.039587 N\n0.362238 0.552456 0.960413 N\n0.539587 0.862238 0.552456 N\n0.460413 0.362238 0.947544 N\n0.960413 0.137762 0.052456 N\n0.039587 0.637762 0.447544 N\n0.552456 0.539587 0.862238 N\n0.947544 0.460413 0.362238 N\n0.052456 0.960413 0.137762 N\n0.447544 0.039587 0.637762 N\n0.862238 0.552456 0.539587 N\n0.362238 0.947544 0.460413 N\n0.137762 0.052456 0.960413 N\n0.637762 0.447544 0.039587 N\n0.472497 0.299343 0.511834 N\n0.527503 0.799343 0.988166 N\n0.027503 0.700657 0.011834 N\n0.972497 0.200657 0.488166 N\n0.511834 0.472497 0.299343 N\n0.988166 0.527503 0.799343 N\n0.011834 0.027503 0.700657 N\n0.488166 0.972497 0.200657 N\n0.299343 0.511834 0.472497 N\n0.799343 0.988166 0.527503 N\n0.700657 0.011834 0.027503 N\n0.200657 0.488166 0.972497 N\n0.527503 0.700657 0.488166 N\n0.472497 0.200657 0.011834 N\n0.972497 0.299343 0.988166 N\n0.027503 0.799343 0.511834 N\n0.488166 0.527503 0.700657 N\n0.011834 0.472497 0.200657 N\n0.988166 0.972497 0.299343 N\n0.511834 0.027503 0.799343 N\n0.700657 0.488166 0.527503 N\n0.200657 0.011834 0.472497 N\n0.299343 0.988166 0.972497 N\n0.799343 0.511834 0.027503 N\n0.228869 0.271131 0.728869 N\n0.771131 0.771131 0.771131 N\n0.271131 0.728869 0.228869 N\n0.728869 0.228869 0.271131 N\n0.771131 0.728869 0.271131 N\n0.228869 0.228869 0.228869 N\n0.728869 0.271131 0.771131 N\n0.271131 0.771131 0.728869 N\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Na",
"H",
"Ru",
"C",
"N"
],
"chemical_system": "C-H-N-Na-Ru",
"density": 1.3774410772687964,
"density_atomic": 0.08540771437350937,
"volume": 2529.0455503278986,
"volume_molar": 7.051050135428828,
"formula_full": "Na4 H96 Ru4 C32 N80",
"formula_reduced": "NaH24Ru(C2N5)4",
"formula_anonymous": "ABC8D20E24",
"energy": -1342.1624636400002,
"energy_per_atom": -6.213715109444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1313.28246364,
"band_gap": 0.2587,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0012796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.092000Z",
"spacegroup": 205
},
{
"id": "mp-1200383",
"created_at": "2022-09-04T14:39:24.643461Z",
"structure_string": "In6 Sn12 P6 H144 C48\n1.0\n13.375701 0.000000 0.000000\n-6.613283 11.873313 0.000000\n-0.622550 -7.453562 19.427964\nIn Sn P H C\n6 12 6 144 48\ndirect\n0.587508 0.903792 0.808492 In\n0.412492 0.096208 0.191508 In\n0.432537 0.472784 0.735152 In\n0.567463 0.527216 0.264848 In\n0.204628 0.644656 0.706061 In\n0.795372 0.355344 0.293939 In\n0.601842 0.736316 0.941635 Sn\n0.398158 0.263684 0.058365 Sn\n0.788660 0.727623 0.801096 Sn\n0.211340 0.272377 0.198904 Sn\n0.068137 0.317350 0.739417 Sn\n0.931863 0.682650 0.260583 Sn\n0.147531 0.318240 0.560250 Sn\n0.852469 0.681760 0.439750 Sn\n0.487127 0.814921 0.591677 Sn\n0.512873 0.185079 0.408323 Sn\n0.397010 0.016116 0.726197 Sn\n0.602990 0.983884 0.273803 Sn\n0.588652 0.706483 0.813182 P\n0.411348 0.293517 0.186818 P\n0.229372 0.452602 0.688187 P\n0.770628 0.547398 0.311813 P\n0.414116 0.829177 0.704095 P\n0.585884 0.170823 0.295905 P\n0.777911 0.975938 0.745225 H\n0.222089 0.024062 0.254775 H\n0.765023 0.103544 0.787016 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H\n0.153862 0.727070 0.256407 H\n0.940699 0.425275 0.749945 H\n0.059301 0.574725 0.250055 H\n0.192414 0.358630 0.861582 H\n0.807586 0.641370 0.138418 H\n0.140389 0.461112 0.875601 H\n0.859611 0.538888 0.124399 H\n0.042849 0.307090 0.866271 H\n0.957151 0.692910 0.133729 H\n0.203324 0.501888 0.514311 H\n0.796676 0.498112 0.485689 H\n0.318250 0.469387 0.508337 H\n0.681750 0.530613 0.491663 H\n0.185137 0.375672 0.444855 H\n0.814863 0.624328 0.555145 H\n0.934878 0.302372 0.544637 H\n0.065122 0.697628 0.455363 H\n0.930807 0.182929 0.476373 H\n0.069193 0.817071 0.523627 H\n0.914765 0.170586 0.558849 H\n0.085235 0.829414 0.441151 H\n0.277961 0.210248 0.541331 H\n0.722039 0.789752 0.458669 H\n0.140065 0.111526 0.557240 H\n0.859935 0.888474 0.442760 H\n0.149667 0.124208 0.474181 H\n0.850333 0.875792 0.525819 H\n0.096127 0.581568 0.571467 H\n0.903873 0.418432 0.428533 H\n0.986620 0.528180 0.620088 H\n0.013380 0.471820 0.379912 H\n0.062879 0.682857 0.628978 H\n0.937121 0.317143 0.371022 H\n0.253447 0.712541 0.848654 H\n0.746553 0.287459 0.151346 H\n0.174636 0.776610 0.826489 H\n0.825364 0.223390 0.173511 H\n0.098933 0.621880 0.817658 H\n0.901067 0.378120 0.182342 H\n0.329235 0.823430 0.510127 H\n0.670765 0.176570 0.489873 H\n0.393347 0.749167 0.456947 H\n0.606653 0.250833 0.543053 H\n0.279666 0.668948 0.496592 H\n0.720334 0.331052 0.503408 H\n0.616856 0.726170 0.624457 H\n0.383144 0.273830 0.375543 H\n0.476112 0.603109 0.575330 H\n0.523888 0.396891 0.424670 H\n0.584882 0.683160 0.532718 H\n0.415118 0.316840 0.467282 H\n0.704152 0.019153 0.643551 H\n0.295848 0.980847 0.356449 H\n0.668242 0.981002 0.552618 H\n0.331758 0.018998 0.447382 H\n0.607735 0.055321 0.608746 H\n0.392265 0.944679 0.391254 H\n0.630125 0.186147 0.757940 H\n0.369875 0.813853 0.242060 H\n0.552424 0.256763 0.795946 H\n0.447576 0.743237 0.204054 H\n0.582670 0.171605 0.835833 H\n0.417330 0.828395 0.164167 H\n0.426489 0.052955 0.603238 H\n0.573511 0.947045 0.396762 H\n0.273519 0.960970 0.599976 H\n0.726481 0.039030 0.400024 H\n0.348990 0.120279 0.645447 H\n0.651010 0.879721 0.354553 H\n0.272867 0.987304 0.828060 H\n0.727133 0.012696 0.171940 H\n0.250119 0.078886 0.790069 H\n0.749881 0.921114 0.209931 H\n0.173578 0.918576 0.746957 H\n0.826422 0.081424 0.253043 H\n0.760756 0.023429 0.792027 C\n0.239244 0.976571 0.207973 C\n0.524894 0.970713 0.898125 C\n0.475106 0.029287 0.101875 C\n0.724739 0.924076 0.002870 C\n0.275261 0.075924 0.997130 C\n0.432845 0.685200 0.968176 C\n0.567155 0.314800 0.031824 C\n0.663539 0.631624 0.970945 C\n0.336461 0.368376 0.029055 C\n0.840989 0.765021 0.709601 C\n0.159011 0.234979 0.290399 C\n0.780286 0.560735 0.792641 C\n0.219714 0.439265 0.207359 C\n0.929763 0.872269 0.886952 C\n0.070237 0.127731 0.113048 C\n0.395796 0.368046 0.803507 C\n0.604204 0.631954 0.196493 C\n0.504881 0.423876 0.645543 C\n0.495119 0.576124 0.354457 C\n0.025760 0.132716 0.690340 C\n0.974240 0.867284 0.309660 C\n0.915861 0.331558 0.722677 C\n0.084139 0.668442 0.277323 C\n0.117910 0.367768 0.849301 C\n0.882090 0.632232 0.150699 C\n0.223181 0.429969 0.499508 C\n0.776819 0.570031 0.500492 C\n0.958927 0.233314 0.532000 C\n0.041073 0.766686 0.468000 C\n0.183404 0.173330 0.529784 C\n0.816596 0.826670 0.470216 C\n0.071893 0.604222 0.621383 C\n0.928107 0.395778 0.378617 C\n0.180486 0.695333 0.812562 C\n0.819514 0.304667 0.187438 C\n0.356011 0.757108 0.503099 C\n0.643989 0.242892 0.496901 C\n0.548963 0.691665 0.579339 C\n0.451037 0.308335 0.420661 C\n0.634804 0.988922 0.600241 C\n0.365196 0.011078 0.399759 C\n0.560653 0.177344 0.786494 C\n0.439347 0.822656 0.213506 C\n0.356665 0.040078 0.632078 C\n0.643335 0.959922 0.367922 C\n0.256099 0.998033 0.779521 C\n0.743901 0.001967 0.220479 C\n",
"nsites": 216,
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"elements": [
"In",
"Sn",
"P",
"H",
"C"
],
"chemical_system": "C-H-In-P-Sn",
"density": 1.625824433474115,
"density_atomic": 0.0700064398647539,
"volume": 3085.430432075855,
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{
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{
"id": "mp-16464",
"created_at": "2022-09-04T14:47:11.142943Z",
"structure_string": "Cs12 In12 P48 O144\n1.0\n15.192135 0.000000 0.000000\n0.000000 15.192135 0.000000\n0.000000 0.000000 15.192135\nO P In Cs\n144 48 12 12\ndirect\n0.004961 0.323874 0.320805 O\n0.320805 0.004961 0.323874 O\n0.323874 0.320805 0.004961 O\n0.176126 0.679195 0.504961 O\n0.820805 0.495039 0.676126 O\n0.676126 0.820805 0.495039 O\n0.179195 0.995039 0.823874 O\n0.679195 0.504961 0.176126 O\n0.823874 0.179195 0.995039 O\n0.504961 0.176126 0.679195 O\n0.995039 0.823874 0.179195 O\n0.495039 0.676126 0.820805 O\n0.995039 0.676126 0.679195 O\n0.679195 0.995039 0.676126 O\n0.676126 0.679195 0.995039 O\n0.823874 0.320805 0.495039 O\n0.179195 0.504961 0.323874 O\n0.323874 0.179195 0.504961 O\n0.820805 0.004961 0.176126 O\n0.320805 0.495039 0.823874 O\n0.176126 0.820805 0.004961 O\n0.495039 0.823874 0.320805 O\n0.004961 0.176126 0.820805 O\n0.504961 0.323874 0.179195 O\n0.943143 0.222127 0.438753 O\n0.438753 0.943143 0.222127 O\n0.222127 0.438753 0.943143 O\n0.277873 0.561247 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In\n0.185425 0.814575 0.314575 In\n0.314575 0.185425 0.814575 In\n0.685425 0.685425 0.685425 In\n0.185425 0.685425 0.814575 In\n0.814575 0.185425 0.685425 In\n0.685425 0.814575 0.185425 In\n0.314575 0.314575 0.314575 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.159088 0.159088 0.159088 Cs\n0.340912 0.840912 0.659088 Cs\n0.659088 0.340912 0.840912 Cs\n0.840912 0.659088 0.340912 Cs\n0.840912 0.840912 0.840912 Cs\n0.659088 0.159088 0.340912 Cs\n0.340912 0.659088 0.159088 Cs\n0.159088 0.340912 0.659088 Cs\n0.000000 0.500000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n",
"nsites": 216,
"nelements": 4,
"elements": [
"O",
"P",
"In",
"Cs"
],
"chemical_system": "Cs-In-O-P",
"density": 3.2029753942522228,
"density_atomic": 0.06160235544100116,
"volume": 3506.359431448545,
"volume_molar": 9.7758287274707,
"formula_full": "Cs12 In12 P48 O144",
"formula_reduced": "CsIn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1576.14421453,
"energy_per_atom": -7.296963956157407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1477.21621453,
"band_gap": 4.452999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.416000Z",
"spacegroup": 205
}
]
}