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{
"id": "mp-1198425",
"created_at": "2022-09-04T14:39:15.725535Z",
"structure_string": "Ga4 B4 P8 H20 N4 O36\n1.0\n0.000000 -8.605267 0.000000\n-9.200349 0.000000 2.162062\n0.141810 0.000000 -9.696238\nGa B P H N O\n4 4 8 20 4 36\ndirect\n0.658623 0.200902 0.934234 Ga\n0.158623 0.799098 0.565766 Ga\n0.341377 0.799098 0.065766 Ga\n0.841377 0.200902 0.434234 Ga\n0.452951 0.336602 0.194728 B\n0.952951 0.663398 0.305272 B\n0.547049 0.663398 0.805272 B\n0.047049 0.336602 0.694728 B\n0.564699 0.071832 0.207250 P\n0.064699 0.928168 0.292750 P\n0.435301 0.928168 0.792750 P\n0.935301 0.071832 0.707250 P\n0.734831 0.416620 0.723392 P\n0.234831 0.583380 0.776608 P\n0.265169 0.583380 0.276608 P\n0.765169 0.416620 0.223392 P\n0.444014 0.389030 0.996737 H\n0.944014 0.610970 0.503263 H\n0.555986 0.610970 0.003263 H\n0.055986 0.389030 0.496737 H\n0.534110 0.790315 0.511069 H\n0.034110 0.209685 0.988931 H\n0.465890 0.209685 0.488931 H\n0.965890 0.790315 0.011069 H\n0.670317 0.721752 0.385867 H\n0.170317 0.278248 0.114133 H\n0.329683 0.278248 0.614133 H\n0.829683 0.721752 0.885867 H\n0.683552 0.896258 0.481213 H\n0.183552 0.103742 0.018787 H\n0.316448 0.103742 0.518787 H\n0.816448 0.896258 0.981213 H\n0.543100 0.845360 0.357356 H\n0.043100 0.154640 0.142644 H\n0.456900 0.154640 0.642644 H\n0.956900 0.845360 0.857356 H\n0.607430 0.813287 0.435454 N\n0.107430 0.186713 0.064546 N\n0.392570 0.186713 0.564546 N\n0.892570 0.813287 0.935454 N\n0.662516 0.073739 0.074470 O\n0.162516 0.926261 0.425530 O\n0.337484 0.926261 0.925530 O\n0.837484 0.073739 0.574470 O\n0.841786 0.102166 0.846839 O\n0.341786 0.897834 0.653161 O\n0.158214 0.897834 0.153161 O\n0.658214 0.102166 0.346839 O\n0.517014 0.074405 0.801050 O\n0.017014 0.925595 0.698950 O\n0.482986 0.925595 0.198950 O\n0.982986 0.074405 0.301050 O\n0.633719 0.344568 0.816001 O\n0.133719 0.655432 0.683999 O\n0.366281 0.655432 0.183999 O\n0.866281 0.344568 0.316001 O\n0.463814 0.305666 0.036322 O\n0.963814 0.694334 0.463678 O\n0.536186 0.694334 0.963678 O\n0.036186 0.305666 0.536322 O\n0.787561 0.350461 0.064587 O\n0.287561 0.649539 0.435413 O\n0.212439 0.649539 0.935413 O\n0.712439 0.350461 0.564587 O\n0.911235 0.419418 0.765309 O\n0.411235 0.580582 0.734691 O\n0.088765 0.580582 0.234691 O\n0.588765 0.419418 0.265309 O\n0.435202 0.194310 0.227882 O\n0.935202 0.805690 0.272118 O\n0.564798 0.805690 0.772118 O\n0.064798 0.194310 0.727882 O\n0.693391 0.584373 0.758420 O\n0.193391 0.415627 0.741580 O\n0.306609 0.415627 0.241580 O\n0.806609 0.584373 0.258420 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Ga",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-Ga-H-N-O-P",
"density": 2.652623437890032,
"density_atomic": 0.09934290897112949,
"volume": 765.0269232813257,
"volume_molar": 6.061973443670874,
"formula_full": "Ga4 B4 P8 H20 N4 O36",
"formula_reduced": "GaBP2H5NO9",
"formula_anonymous": "ABCD2E5F9",
"energy": -514.82364811,
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"updated_at": "2021-11-28T01:34:32.115000Z",
"spacegroup": 14
},
{
"id": "mp-760167",
"created_at": "2022-09-04T14:40:37.098601Z",
"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.413423 0.000000 0.000000\n-2.069070 7.066395 0.000000\n-1.208232 -1.277995 14.207792\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.684737 0.259710 0.082007 Li\n0.648780 0.073614 0.251149 Li\n0.351220 0.926386 0.748851 Li\n0.315263 0.740290 0.917993 Li\n0.017985 0.592565 0.415584 Li\n0.982015 0.407435 0.584416 Li\n0.833128 0.833163 0.833389 V\n0.500000 0.000000 0.500000 V\n0.166872 0.166837 0.166611 V\n0.833744 0.333460 0.833277 Cr\n0.500000 0.500000 0.500000 Cr\n0.166256 0.666540 0.166723 Cr\n0.635445 0.507928 0.274498 P\n0.696968 0.825232 0.059707 P\n0.303032 0.174768 0.940293 P\n0.364555 0.492072 0.725502 P\n0.967865 0.839365 0.607489 P\n0.032135 0.160635 0.392511 P\n0.771974 0.053994 0.713254 H\n0.562159 0.282798 0.619983 H\n0.228026 0.946006 0.286746 H\n0.437841 0.717202 0.380017 H\n0.104742 0.387185 0.046474 H\n0.895258 0.612815 0.953526 H\n0.702484 0.883102 0.957539 O\n0.788630 0.008998 0.129504 O\n0.796713 0.972645 0.591632 O\n0.742539 0.056499 0.398910 O\n0.732555 0.056787 0.779670 O\n0.592572 0.277237 0.934682 O\n0.544701 0.324294 0.204458 O\n0.628368 0.449287 0.376720 O\n0.603303 0.280499 0.553855 O\n0.211370 0.991002 0.870496 O\n0.297516 0.116898 0.042461 O\n0.267445 0.943213 0.220330 O\n0.538798 0.360566 0.742322 O\n0.461202 0.639434 0.257678 O\n0.257461 0.943501 0.601090 O\n0.407428 0.722763 0.065318 O\n0.203287 0.027355 0.408368 O\n0.128087 0.306071 0.924180 O\n0.396697 0.719501 0.446145 O\n0.371632 0.550713 0.623280 O\n0.455299 0.675706 0.795542 O\n0.065931 0.390069 0.112931 O\n0.036104 0.217885 0.290414 O\n0.123379 0.343131 0.462791 O\n0.074990 0.389941 0.731353 O\n0.934069 0.609931 0.887069 O\n0.925010 0.610059 0.268647 O\n0.871913 0.693929 0.075820 O\n0.876621 0.656869 0.537209 O\n0.963896 0.782115 0.709586 O\n",
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"elements": [
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],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1235191161653457,
"density_atomic": 0.09935673131006832,
"volume": 543.4961405028419,
"volume_molar": 6.061130112268242,
"formula_full": "Li6 V3 Cr3 P6 H6 O30",
"formula_reduced": "Li2VCrP2(HO5)2",
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"energy": -402.07764401,
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"updated_at": "2021-11-28T01:35:07.119000Z",
"spacegroup": 2
},
{
"id": "mp-706336",
"created_at": "2022-09-04T14:40:54.213667Z",
"structure_string": "Na8 Be4 Si12 Sn2 H8 O40\n1.0\n3.745698 10.456672 0.000000\n-3.745698 10.456672 0.000000\n0.000000 5.584596 10.783742\nNa Be Si Sn H O\n8 4 12 2 8 40\ndirect\n0.204248 0.309728 0.266946 Na\n0.690272 0.795752 0.233054 Na\n0.795752 0.690272 0.733054 Na\n0.309728 0.204248 0.766946 Na\n0.209195 0.684616 0.197392 Na\n0.315384 0.790805 0.302608 Na\n0.790805 0.315384 0.802608 Na\n0.684616 0.209195 0.697392 Na\n0.603076 0.396924 0.250000 Be\n0.396924 0.603076 0.750000 Be\n0.916466 0.083534 0.250000 Be\n0.083534 0.916466 0.750000 Be\n0.656837 0.549006 0.002310 Si\n0.450994 0.343163 0.497690 Si\n0.343163 0.450994 0.997690 Si\n0.549006 0.656837 0.502310 Si\n0.859757 0.373713 0.304452 Si\n0.626287 0.140243 0.195548 Si\n0.140243 0.626287 0.695548 Si\n0.373713 0.859757 0.804452 Si\n0.934274 0.856830 0.993970 Si\n0.143170 0.065726 0.506030 Si\n0.065726 0.143170 0.006030 Si\n0.856830 0.934274 0.493970 Si\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.964668 0.657801 0.399216 H\n0.342199 0.035332 0.100784 H\n0.035332 0.342199 0.600784 H\n0.657801 0.964668 0.899216 H\n0.174536 0.455991 0.413222 H\n0.544009 0.825464 0.086778 H\n0.825464 0.544009 0.586778 H\n0.455991 0.174536 0.913222 H\n0.435047 0.478670 0.366824 O\n0.521330 0.564953 0.133176 O\n0.564953 0.521330 0.633176 O\n0.478670 0.435047 0.866824 O\n0.860067 0.773580 0.994781 O\n0.226420 0.139933 0.505219 O\n0.139933 0.226420 0.005219 O\n0.773580 0.860067 0.494781 O\n0.926701 0.472256 0.192979 O\n0.527744 0.073299 0.307021 O\n0.073299 0.527744 0.807021 O\n0.472256 0.926701 0.692979 O\n0.999814 0.918751 0.368332 O\n0.081249 0.000186 0.131668 O\n0.000186 0.081249 0.631668 O\n0.918751 0.999814 0.868332 O\n0.155133 0.674235 0.027459 O\n0.325765 0.844867 0.472541 O\n0.844867 0.325765 0.972541 O\n0.674235 0.155133 0.527459 O\n0.734339 0.637153 0.984282 O\n0.362847 0.265661 0.515718 O\n0.265661 0.362847 0.015718 O\n0.637153 0.734339 0.484282 O\n0.084788 0.552158 0.352547 O\n0.447842 0.915212 0.147453 O\n0.915212 0.447842 0.647453 O\n0.552158 0.084788 0.852547 O\n0.813650 0.294854 0.261377 O\n0.705146 0.186350 0.238623 O\n0.186350 0.705146 0.738623 O\n0.294854 0.813650 0.761377 O\n0.662142 0.543907 0.385615 O\n0.456093 0.337858 0.114385 O\n0.337858 0.456093 0.614385 O\n0.543907 0.662142 0.885615 O\n0.036706 0.197028 0.383491 O\n0.802972 0.963294 0.116509 O\n0.963294 0.802972 0.616509 O\n0.197028 0.036706 0.883491 O\n",
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"density": 2.8354687135147394,
"density_atomic": 0.08760038010704554,
"volume": 844.745192995439,
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"formula_full": "Na8 Be4 Si12 Sn2 H8 O40",
"formula_reduced": "Na4Be2Si6Sn(HO5)4",
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"energy": -521.78011752,
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"updated_at": "2021-11-28T01:35:00.846000Z",
"spacegroup": 15
},
{
"id": "mp-1101716",
"created_at": "2022-09-04T14:40:38.220623Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.573557 0.000000 0.000000\n0.117808 8.681964 0.000000\n0.053452 0.481735 10.208945\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.754122 0.913812 0.120595 Na\n0.766167 0.914380 0.621261 Na\n0.496468 0.745218 0.878238 Na\n0.497477 0.256244 0.624534 Na\n0.971207 0.719862 0.381813 Li\n0.532472 0.720551 0.381384 Li\n0.970720 0.717874 0.889519 Li\n0.477237 0.272320 0.118597 Li\n0.016828 0.270697 0.119579 Li\n0.025872 0.276607 0.619728 Li\n0.239912 0.090891 0.372882 Li\n0.219413 0.097469 0.877488 Li\n0.241088 0.650790 0.117291 Fe\n0.253437 0.654443 0.602265 Fe\n0.760360 0.342783 0.388884 Fe\n0.750418 0.348413 0.894779 Fe\n0.745806 0.581328 0.148744 P\n0.763472 0.581190 0.639446 P\n0.253601 0.410808 0.349365 P\n0.240783 0.416918 0.858713 P\n0.247644 0.963477 0.136771 C\n0.239129 0.957889 0.641260 C\n0.753939 0.043034 0.360926 C\n0.761864 0.050846 0.862187 C\n0.744627 0.893445 0.355457 O\n0.778608 0.901947 0.854581 O\n0.251293 0.928659 0.014481 O\n0.247900 0.925984 0.518466 O\n0.235377 0.853373 0.227738 O\n0.248901 0.845488 0.730671 O\n0.927507 0.675116 0.091728 O\n0.554895 0.676758 0.106826 O\n0.941945 0.681009 0.582954 O\n0.567401 0.669960 0.590978 O\n0.757966 0.571007 0.302455 O\n0.253050 0.577442 0.398642 O\n0.769892 0.572673 0.792288 O\n0.227176 0.577700 0.916812 O\n0.743225 0.415538 0.098679 O\n0.237901 0.421894 0.196174 O\n0.773881 0.417149 0.588672 O\n0.231621 0.433366 0.706219 O\n0.447547 0.317901 0.389632 O\n0.076904 0.310881 0.407785 O\n0.437030 0.326543 0.902423 O\n0.065185 0.310313 0.910921 O\n0.769382 0.131484 0.255191 O\n0.755838 0.141059 0.756998 O\n0.748950 0.107694 0.473010 O\n0.750941 0.112593 0.975427 O\n0.255135 0.106094 0.170674 O\n0.220491 0.099088 0.677867 O\n",
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],
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
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"spacegroup": 1
},
{
"id": "mp-1210892",
"created_at": "2022-09-04T14:40:58.471807Z",
"structure_string": "Na2 Mg2 Al10 P8 H20 O48\n1.0\n2.541291 12.623471 0.000000\n-2.541291 12.623471 0.000000\n0.000000 4.867710 12.670886\nNa Mg Al P H O\n2 2 10 8 20 48\ndirect\n0.866269 0.133731 0.250000 Na\n0.133731 0.866269 0.750000 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.639366 0.077660 0.353694 Al\n0.360634 0.922340 0.646306 Al\n0.922340 0.360634 0.146306 Al\n0.077660 0.639366 0.853694 Al\n0.826012 0.869930 0.110969 Al\n0.173988 0.130070 0.889031 Al\n0.130070 0.173989 0.389031 Al\n0.869930 0.826012 0.610969 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.363533 0.797940 0.102441 P\n0.636467 0.202060 0.897559 P\n0.202060 0.636467 0.397559 P\n0.797940 0.363533 0.602441 P\n0.483984 0.946808 0.172612 P\n0.516016 0.053192 0.827388 P\n0.053192 0.516016 0.327388 P\n0.946808 0.483984 0.672612 P\n0.430549 0.278713 0.198524 H\n0.569451 0.721287 0.801476 H\n0.721287 0.569451 0.301476 H\n0.278713 0.430549 0.698524 H\n0.541703 0.446380 0.099553 H\n0.458297 0.553620 0.900447 H\n0.553620 0.458297 0.400447 H\n0.446380 0.541703 0.599553 H\n0.658600 0.209960 0.146951 H\n0.341400 0.790040 0.853049 H\n0.790040 0.341400 0.353049 H\n0.209960 0.658600 0.646951 H\n0.182296 0.666763 0.114170 H\n0.817704 0.333237 0.885830 H\n0.333237 0.817704 0.385830 H\n0.666763 0.182296 0.614170 H\n0.549635 0.771478 0.468496 H\n0.450365 0.228522 0.531504 H\n0.228522 0.450365 0.031504 H\n0.771478 0.549635 0.968496 H\n0.257531 0.782971 0.097500 O\n0.742469 0.217029 0.902500 O\n0.217029 0.742469 0.402500 O\n0.782971 0.257531 0.597500 O\n0.700489 0.693892 0.117808 O\n0.299511 0.306108 0.882192 O\n0.306108 0.299511 0.382192 O\n0.693892 0.700489 0.617808 O\n0.585854 0.162901 0.009977 O\n0.414146 0.837099 0.990023 O\n0.837099 0.414146 0.490023 O\n0.162901 0.585854 0.509977 O\n0.798517 0.051567 0.562004 O\n0.201483 0.948433 0.437996 O\n0.948433 0.201483 0.937996 O\n0.051567 0.798517 0.062004 O\n0.432124 0.915940 0.289225 O\n0.567876 0.084060 0.710775 O\n0.084060 0.567876 0.210775 O\n0.915940 0.432124 0.789225 O\n0.621376 0.119708 0.206853 O\n0.378624 0.880292 0.793147 O\n0.880292 0.378624 0.293147 O\n0.119708 0.621376 0.706853 O\n0.466306 0.371638 0.342784 O\n0.533694 0.628362 0.657216 O\n0.628362 0.533694 0.157216 O\n0.371638 0.466306 0.842784 O\n0.707041 0.248515 0.107040 O\n0.292959 0.751485 0.892960 O\n0.751485 0.292959 0.392960 O\n0.248515 0.707041 0.607040 O\n0.216736 0.199642 0.118533 O\n0.783264 0.800358 0.881467 O\n0.800358 0.783264 0.381467 O\n0.199642 0.216736 0.618533 O\n0.618275 0.041849 0.511941 O\n0.381725 0.958151 0.488059 O\n0.958151 0.381725 0.988059 O\n0.041849 0.618275 0.011941 O\n0.585124 0.968512 0.161288 O\n0.414876 0.031488 0.838712 O\n0.031488 0.414876 0.338712 O\n0.968512 0.585124 0.661288 O\n0.149226 0.034089 0.168959 O\n0.850774 0.965911 0.831041 O\n0.965911 0.850774 0.331041 O\n0.034089 0.149226 0.668959 O\n",
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"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.199200 -0.101296 0.414802\n-3.187365 5.307641 -0.415365\n1.010111 -0.579773 16.220807\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.301963 0.698062 0.373458 Ba\n0.294670 0.706533 0.765167 Ba\n0.669839 0.330428 0.624838 Ba\n0.580700 0.419555 0.874490 Ba\n0.348805 0.648131 0.134627 Ba\n0.660579 0.343019 0.231701 Ba\n0.852927 0.150235 0.988221 Ca\n0.962036 0.038313 0.790328 Nb\n0.007405 0.994537 0.201013 Nb\n0.121338 0.874618 0.008467 Ir\n0.674387 0.324301 0.426656 Cl\n0.325311 0.675725 0.567904 Cl\n0.114053 0.337150 0.876544 O\n0.315853 0.155845 0.744106 O\n0.200205 0.323997 0.259006 O\n0.845159 0.684261 0.744212 O\n0.838582 0.160627 0.720861 O\n0.909598 0.678449 0.107612 O\n0.151649 0.832284 0.259314 O\n0.321518 0.079162 0.107991 O\n0.879973 0.141309 0.126366 O\n0.663902 0.887532 0.876650 O\n0.674980 0.812519 0.257842 O\n0.117900 0.880493 0.896916 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.7549464242675095,
"density_atomic": 0.04566467225031186,
"volume": 525.5703986758845,
"volume_molar": 13.187745500481224,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.96945545,
"energy_per_atom": -7.248727310416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.49745545,
"band_gap": 0.6802999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.485000Z",
"spacegroup": 1
},
{
"id": "mp-721011",
"created_at": "2022-09-04T14:41:02.792515Z",
"structure_string": "Pr20 Al1 Si19 N33 Cl2 O19\n1.0\n11.712608 0.000000 0.000000\n0.000000 10.627445 0.000000\n0.000000 0.021394 11.295199\nPr Al Si N Cl O\n20 1 19 33 2 19\ndirect\n0.164817 0.003432 0.000935 Pr\n0.000000 0.897874 0.362518 Pr\n0.500000 0.869137 0.118352 Pr\n0.768665 0.860876 0.605029 Pr\n0.231335 0.860876 0.605029 Pr\n0.756685 0.645319 0.103770 Pr\n0.243315 0.645319 0.103770 Pr\n0.500000 0.624551 0.618986 Pr\n0.000000 0.611174 0.873386 Pr\n0.172758 0.498859 0.497744 Pr\n0.827242 0.498859 0.497744 Pr\n0.000000 0.364313 0.124539 Pr\n0.500000 0.359891 0.384425 Pr\n0.772355 0.353226 0.895822 Pr\n0.227645 0.353226 0.895822 Pr\n0.763183 0.141295 0.400781 Pr\n0.236817 0.141295 0.400781 Pr\n0.500000 0.126145 0.880729 Pr\n0.000000 0.139313 0.626839 Pr\n0.835183 0.003432 0.000935 Pr\n0.000000 0.780878 0.108424 Al\n0.750764 0.884408 0.257109 Si\n0.249236 0.884408 0.257109 Si\n0.364100 0.850060 0.855404 Si\n0.635900 0.850060 0.855404 Si\n0.000000 0.706605 0.610702 Si\n0.366736 0.650344 0.356252 Si\n0.633264 0.650344 0.356252 Si\n0.246643 0.616202 0.756981 Si\n0.753357 0.616202 0.756981 Si\n0.754555 0.386720 0.243395 Si\n0.245445 0.386720 0.243395 Si\n0.364018 0.348437 0.647792 Si\n0.635982 0.348437 0.647792 Si\n0.000000 0.281549 0.384887 Si\n0.000000 0.215451 0.893062 Si\n0.364977 0.152681 0.145162 Si\n0.635023 0.152681 0.145162 Si\n0.242825 0.113722 0.738747 Si\n0.757175 0.113722 0.738747 Si\n0.715036 0.976466 0.807698 N\n0.284964 0.976466 0.807698 N\n0.500000 0.899056 0.884964 N\n0.871162 0.828747 0.186366 N\n0.128838 0.828747 0.186366 N\n0.355757 0.772249 0.255556 N\n0.644243 0.772249 0.255556 N\n0.350374 0.730470 0.751568 N\n0.649626 0.730470 0.751568 N\n0.878148 0.667184 0.685131 N\n0.121852 0.667184 0.685131 N\n0.500000 0.595777 0.390829 N\n0.718248 0.527907 0.305888 N\n0.281752 0.527907 0.305888 N\n0.715857 0.476316 0.695161 N\n0.284143 0.476316 0.695161 N\n0.500000 0.398500 0.619054 N\n0.000000 0.380997 0.901863 N\n0.876924 0.337005 0.318381 N\n0.123076 0.337005 0.318381 N\n0.350722 0.274701 0.245904 N\n0.649278 0.274701 0.245904 N\n0.348574 0.229799 0.750491 N\n0.651426 0.229799 0.750491 N\n0.877369 0.167669 0.818599 N\n0.122631 0.167669 0.818599 N\n0.000000 0.153424 0.035098 N\n0.000000 0.120996 0.401471 N\n0.500000 0.103800 0.110118 N\n0.802097 0.080279 0.599350 N\n0.197903 0.080279 0.599350 N\n0.713842 0.025232 0.194615 N\n0.286158 0.025232 0.194615 N\n0.500000 0.577115 0.050785 Cl\n0.500000 0.079483 0.450727 Cl\n0.794049 0.913770 0.396068 O\n0.205951 0.913770 0.396068 O\n0.000000 0.861563 0.581158 O\n0.000000 0.849333 0.963662 O\n0.313389 0.818129 0.990851 O\n0.686611 0.818129 0.990851 O\n0.685867 0.682076 0.491859 O\n0.314133 0.682076 0.491859 O\n0.000000 0.639384 0.477515 O\n0.000000 0.613840 0.083796 O\n0.794754 0.584507 0.895865 O\n0.205246 0.584507 0.895865 O\n0.797529 0.418937 0.104804 O\n0.202471 0.418937 0.104804 O\n0.000000 0.348122 0.522819 O\n0.687278 0.323413 0.510613 O\n0.312722 0.323413 0.510613 O\n0.312647 0.185926 0.009956 O\n0.687353 0.185926 0.009956 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
"Pr",
"Al",
"Si",
"N",
"Cl",
"O"
],
"chemical_system": "Al-Cl-N-O-Pr-Si",
"density": 4.979209904749766,
"density_atomic": 0.0668577092589108,
"volume": 1405.970994847863,
"volume_molar": 9.007399186650069,
"formula_full": "Pr20 Al1 Si19 N33 Cl2 O19",
"formula_reduced": "Pr20AlSi19N33Cl2O19",
"formula_anonymous": "AB2C19D19E20F33",
"energy": -788.8611684699999,
"energy_per_atom": -8.392140090106382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -762.66716847,
"band_gap": 2.8389999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.914000Z",
"spacegroup": 6
}
]
}