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{
"id": "mp-1196424",
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"structure_string": "Cd24 P48 N96\n1.0\n-0.000000 0.000000 -7.914444\n-8.510230 -14.740151 -0.000000\n-8.510415 14.740258 -0.000000\nCd P N\n24 48 96\ndirect\n0.500000 0.000004 -0.000000 Cd\n-0.000000 0.999996 0.000000 Cd\n0.997287 0.666650 0.333319 Cd\n0.002713 0.333331 0.666681 Cd\n0.497287 0.333350 0.666681 Cd\n0.502713 0.666669 0.333319 Cd\n0.500000 0.474655 0.000000 Cd\n0.499998 0.525362 0.525356 Cd\n0.500002 0.000006 0.474644 Cd\n0.000000 0.525345 1.000000 Cd\n0.999998 0.474638 0.474644 Cd\n0.000002 0.999994 0.525356 Cd\n0.006522 0.805342 0.144954 Cd\n0.006499 0.339617 0.194660 Cd\n0.006537 0.855036 0.660366 Cd\n0.993478 0.660388 0.855046 Cd\n0.993501 0.144957 0.805340 Cd\n0.993463 0.194670 0.339634 Cd\n0.506522 0.194658 0.855046 Cd\n0.506499 0.660384 0.805340 Cd\n0.506537 0.144964 0.339634 Cd\n0.493478 0.339612 0.144954 Cd\n0.493501 0.855043 0.194660 Cd\n0.493463 0.805330 0.660366 Cd\n0.303070 0.831020 0.999233 P\n0.303052 0.168211 0.168971 P\n0.303071 0.000764 0.831785 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N\n0.250000 0.774039 0.548077 N\n0.250027 0.451898 0.225943 N\n0.249973 0.774045 0.225943 N\n0.750000 0.893203 0.786406 N\n0.749972 0.893204 0.106807 N\n0.750029 0.213603 0.106807 N\n0.250000 0.106797 0.213594 N\n0.250028 0.786397 0.893193 N\n0.249971 0.106796 0.893193 N\n",
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"nelements": 3,
"elements": [
"Cd",
"P",
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],
"chemical_system": "Cd-N-P",
"density": 4.623972221248022,
"density_atomic": 0.08460759469824543,
"volume": 1985.6373485048848,
"volume_molar": 7.1177307208390435,
"formula_full": "Cd24 P48 N96",
"formula_reduced": "Cd(PN2)2",
"formula_anonymous": "AB2C4",
"energy": -1147.23046699,
"energy_per_atom": -6.828752779702381,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1112.57446699,
"band_gap": 1.2364000000000006,
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"is_magnetic": false,
"total_magnetization": 0.0011312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.796000Z",
"spacegroup": 182
},
{
"id": "mp-1194839",
"created_at": "2022-09-04T14:41:17.906079Z",
"structure_string": "P24 Rh8 W16 O120\n1.0\n-0.001173 -0.000000 -9.629372\n0.000000 -13.017582 -0.000000\n-18.419193 6.508791 3.985111\nP Rh W O\n24 8 16 120\ndirect\n0.916267 0.422652 0.266323 P\n0.583733 0.156329 0.733677 P\n0.083733 0.577348 0.733677 P\n0.416267 0.843671 0.266323 P\n0.936625 0.908514 0.274176 P\n0.563375 0.634338 0.725824 P\n0.063375 0.091486 0.725824 P\n0.436625 0.365662 0.274176 P\n0.549741 0.140530 0.230116 P\n0.950259 0.910414 0.769884 P\n0.450259 0.859470 0.769884 P\n0.049741 0.089586 0.230116 P\n0.737084 0.934743 0.507953 P\n0.762916 0.426790 0.492047 P\n0.262916 0.065257 0.492047 P\n0.237084 0.573210 0.507953 P\n0.089383 0.581503 0.228747 P\n0.410617 0.352756 0.771253 P\n0.910617 0.418497 0.771253 P\n0.589383 0.647244 0.228747 P\n0.750000 0.928624 -0.000000 P\n0.250000 0.071376 -0.000000 P\n0.750000 0.431327 0.000000 P\n0.250000 0.568673 0.000000 P\n0.502666 0.257200 0.489827 Rh\n0.997334 0.767373 0.510173 Rh\n0.497334 0.742800 0.510173 Rh\n0.002666 0.232627 0.489827 Rh\n0.496801 0.245664 0.989045 Rh\n0.003199 0.256619 0.010955 Rh\n0.503199 0.754336 0.010955 Rh\n0.996801 0.743381 0.989045 Rh\n0.798529 0.195773 0.618633 W\n0.701471 0.577140 0.381367 W\n0.201471 0.804227 0.381367 W\n0.298529 0.422860 0.618633 W\n0.785276 0.187655 0.123546 W\n0.714724 0.064109 0.876454 W\n0.214724 0.812345 0.876454 W\n0.285276 0.935891 0.123546 W\n0.817331 0.685788 0.122947 W\n0.682669 0.562841 0.877053 W\n0.182669 0.314212 0.877053 W\n0.317331 0.437159 0.122947 W\n0.193437 0.323012 0.371781 W\n0.306563 0.951231 0.628219 W\n0.806563 0.676988 0.628219 W\n0.693437 0.048769 0.371781 W\n0.883452 0.900478 0.534773 O\n0.616548 0.365705 0.465227 O\n0.116548 0.099522 0.465227 O\n0.383452 0.634295 0.534773 O\n0.504263 0.255048 0.277821 O\n0.995737 0.977227 0.722179 O\n0.495737 0.744952 0.722179 O\n0.004263 0.022773 0.277821 O\n0.613809 0.356892 0.967899 O\n0.886191 0.388993 0.032101 O\n0.386191 0.643108 0.032101 O\n0.113809 0.611007 0.967899 O\n0.120135 0.654519 0.309029 O\n0.379865 0.345490 0.690971 O\n0.879865 0.345481 0.690971 O\n0.620135 0.654510 0.309029 O\n0.001727 0.473355 0.222488 O\n0.498273 0.250866 0.777512 O\n0.998273 0.526645 0.777512 O\n0.501727 0.749134 0.222488 O\n0.718839 0.043202 0.569965 O\n0.781161 0.473237 0.430035 O\n0.281161 0.956798 0.430035 O\n0.218839 0.526763 0.569965 O\n0.022329 0.380631 0.316261 O\n0.477671 0.064370 0.683739 O\n0.977671 0.619369 0.683739 O\n0.522329 0.935630 0.316261 O\n0.764690 0.471626 0.934903 O\n0.735310 0.536723 0.065097 O\n0.235310 0.528374 0.065097 O\n0.264690 0.463277 0.934903 O\n0.894751 0.835087 0.194391 O\n0.605249 0.640696 0.805609 O\n0.105249 0.164913 0.805609 O\n0.394751 0.359304 0.194391 O\n0.888536 0.879985 0.021133 O\n0.611464 0.858852 0.978867 O\n0.111464 0.120015 0.978867 O\n0.388536 0.141148 0.021133 O\n0.819176 0.330746 0.205980 O\n0.680824 0.124766 0.794020 O\n0.180824 0.669254 0.794020 O\n0.319176 0.875234 0.205980 O\n0.807089 0.931610 0.307888 O\n0.692911 0.623722 0.692112 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"elements": [
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],
"chemical_system": "O-P-Rh-W",
"density": 4.622888702867339,
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"volume": 2308.9276845484887,
"volume_molar": 8.276599714888023,
"formula_full": "P24 Rh8 W16 O120",
"formula_reduced": "P3RhW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1373.2500472799998,
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"updated_at": "2021-11-28T01:35:14.909000Z",
"spacegroup": 15
},
{
"id": "mp-707413",
"created_at": "2022-09-04T14:39:59.996223Z",
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0.729766 H\n0.577633 0.844860 0.229738 H\n0.922399 0.344822 0.270233 H\n0.422356 0.155224 0.770258 H\n0.108103 0.408564 0.725441 H\n0.608102 0.091473 0.225426 H\n0.891881 0.591432 0.274545 H\n0.391883 0.908480 0.774571 H\n0.237199 0.537870 0.764858 H\n0.737163 0.962119 0.264822 H\n0.762887 0.462100 0.235150 H\n0.262869 0.037813 0.735152 H\n0.744406 0.081745 0.896354 H\n0.244391 0.418287 0.396376 H\n0.255605 0.918340 0.103635 H\n0.755637 0.581645 0.603605 H\n0.498428 0.047400 0.896574 H\n0.998503 0.452540 0.396604 H\n0.501515 0.952633 0.103419 H\n0.001487 0.547387 0.603391 H\n0.641062 0.933618 0.858059 H\n0.141091 0.566349 0.358102 H\n0.358900 0.066303 0.141917 H\n0.858932 0.433666 0.641902 H\n0.596932 0.176632 0.854223 H\n0.096964 0.323370 0.354192 H\n0.403040 0.823396 0.145794 H\n0.903003 0.676722 0.645785 H\n0.233445 0.743560 0.852727 H\n0.733435 0.756475 0.352736 H\n0.766598 0.256439 0.147278 H\n0.266486 0.243582 0.647259 H\n0.985135 0.750939 0.853654 H\n0.485137 0.749083 0.353656 H\n0.014820 0.249035 0.146347 H\n0.514827 0.250963 0.646347 H\n0.111301 0.628212 0.894522 H\n0.611312 0.871771 0.394541 H\n0.888695 0.371803 0.105493 H\n0.388653 0.128234 0.605482 H\n0.118969 0.874787 0.892702 H\n0.618966 0.625227 0.392694 H\n0.881028 0.125246 0.107318 H\n0.381022 0.374760 0.607295 H\n0.646775 0.249315 0.999638 N\n0.146797 0.250686 0.499639 N\n0.353332 0.750688 0.000330 N\n0.853193 0.749315 0.500334 N\n0.103775 0.526439 0.747911 N\n0.603730 0.973585 0.247893 N\n0.896224 0.473602 0.252079 N\n0.396238 0.026388 0.752093 N\n0.619333 0.061082 0.875951 N\n0.119329 0.438781 0.375945 N\n0.380679 0.938818 0.124075 N\n0.880674 0.561221 0.624056 N\n0.113174 0.748674 0.873818 N\n0.613193 0.751348 0.373810 N\n0.886815 0.251357 0.126213 N\n0.386767 0.248681 0.626205 N\n0.625801 0.557588 0.887769 O\n0.125832 0.941986 0.387649 O\n0.374147 0.442573 0.112297 O\n0.874151 0.057581 0.612357 O\n0.590948 0.563840 0.737586 O\n0.090561 0.936169 0.237701 O\n0.409077 0.436120 0.262402 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"elements": [
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],
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"updated_at": "2021-11-28T01:34:46.495000Z",
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},
{
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"created_at": "2022-09-04T14:46:30.397957Z",
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0.725236 Te\n0.221142 0.934357 0.225236 Te\n0.359858 0.524823 0.866395 Te\n0.140142 0.024823 0.366395 Te\n0.640142 0.475177 0.133605 Te\n0.859858 0.975177 0.633605 Te\n0.258576 0.755906 0.763179 H\n0.241424 0.255906 0.263179 H\n0.741424 0.244094 0.236821 H\n0.758576 0.744094 0.736821 H\n0.212667 0.863452 0.635700 H\n0.287333 0.363452 0.135700 H\n0.787333 0.136548 0.364300 H\n0.712667 0.636548 0.864300 H\n0.208484 0.878316 0.790541 H\n0.291516 0.378316 0.290541 H\n0.791516 0.121684 0.209459 H\n0.708484 0.621684 0.709459 H\n0.227299 0.107739 0.709348 H\n0.272701 0.607739 0.209348 H\n0.772701 0.892261 0.290652 H\n0.727299 0.392261 0.790652 H\n0.230294 0.102363 0.551146 H\n0.269706 0.602363 0.051146 H\n0.769706 0.897637 0.448854 H\n0.730294 0.397637 0.948854 H\n0.291824 0.175546 0.610738 H\n0.208176 0.675546 0.110738 H\n0.708176 0.824454 0.389262 H\n0.791824 0.324454 0.889262 H\n0.299345 0.971378 0.869274 H\n0.200655 0.471378 0.369274 H\n0.700655 0.028622 0.130726 H\n0.799345 0.528622 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H\n0.907644 0.186301 0.378874 H\n0.407644 0.313699 0.121126 H\n0.092356 0.813699 0.621126 H\n0.535844 0.738072 0.755399 H\n0.964156 0.238072 0.255399 H\n0.464156 0.261928 0.244601 H\n0.035844 0.761928 0.744601 H\n0.515317 0.694229 0.920403 H\n0.984683 0.194229 0.420403 H\n0.484683 0.305771 0.079597 H\n0.015317 0.805771 0.579597 H\n0.603339 0.059504 0.716382 H\n0.896661 0.559504 0.216382 H\n0.396661 0.940496 0.283618 H\n0.103339 0.440496 0.783618 H\n0.583785 0.936453 0.646143 H\n0.916215 0.436453 0.146143 H\n0.416215 0.063547 0.353857 H\n0.083785 0.563547 0.853857 H\n0.645771 0.905737 0.756941 H\n0.854229 0.405737 0.256941 H\n0.354229 0.094263 0.243059 H\n0.145771 0.594263 0.743059 H\n0.465189 0.901873 0.872362 H\n0.034811 0.401873 0.372362 H\n0.534811 0.098127 0.127638 H\n0.965189 0.598127 0.627638 H\n0.486807 0.952592 0.706816 H\n0.013193 0.452592 0.206816 H\n0.513193 0.047408 0.293184 H\n0.986807 0.547408 0.793184 H\n0.503780 0.060479 0.795512 H\n0.996220 0.560479 0.295512 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C\n0.998590 0.544429 0.699413 C\n0.286287 0.961730 0.684324 N\n0.213713 0.461730 0.184324 N\n0.713713 0.038270 0.315676 N\n0.786287 0.538270 0.815676 N\n0.557696 0.884689 0.836866 N\n0.942304 0.384689 0.336866 N\n0.442304 0.115311 0.163134 N\n0.057696 0.615311 0.663134 N\n",
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],
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"formula_full": "Hg8 Te24 H96 C32 N8",
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"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 14
},
{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
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"nsites": 168,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-Nb-Si",
"density": 7.342531726818159,
"density_atomic": 0.08373516080300629,
"volume": 2006.3256389419678,
"volume_molar": 7.1918901238723025,
"formula_full": "Nb26 Co80 Si62",
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"energy": -1261.85552796,
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"updated_at": "2021-11-28T01:37:10.467000Z",
"spacegroup": 191
},
{
"id": "mp-757809",
"created_at": "2022-09-04T14:48:00.260896Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.913735 -8.510838 0.000000\n4.913735 8.510838 0.000000\n0.000000 0.000000 23.341806\nLi Mn P O\n24 24 24 96\ndirect\n0.101385 0.813401 0.272282 Li\n0.095292 0.764729 0.921479 Li\n0.125811 0.760609 0.595410 Li\n0.313612 0.664295 0.755386 Li\n0.335705 0.649317 0.088719 Li\n0.350683 0.686388 0.422052 Li\n0.186599 0.287984 0.605616 Li\n0.239391 0.365202 0.928744 Li\n0.235271 0.330563 0.254812 Li\n0.634798 0.874189 0.262077 Li\n0.669437 0.904708 0.588145 Li\n0.287984 0.101385 0.438949 Li\n0.712016 0.898615 0.938949 Li\n0.330563 0.095292 0.088145 Li\n0.365202 0.125811 0.762077 Li\n0.764729 0.669437 0.754812 Li\n0.760609 0.634798 0.428744 Li\n0.813401 0.712016 0.105616 Li\n0.649317 0.313612 0.922052 Li\n0.664295 0.350683 0.588719 Li\n0.686388 0.335705 0.255386 Li\n0.874189 0.239391 0.095410 Li\n0.904708 0.235271 0.421479 Li\n0.898615 0.186599 0.772282 Li\n0.994391 0.016832 0.707466 Mn\n0.021963 0.559014 0.042728 Mn\n0.044035 0.466892 0.195796 Mn\n0.062035 0.501754 0.851115 Mn\n0.422856 0.955965 0.862463 Mn\n0.439719 0.937965 0.517782 Mn\n0.983168 0.977559 0.040799 Mn\n0.977559 0.994391 0.874132 Mn\n0.537052 0.978037 0.709395 Mn\n0.440986 0.462948 0.376061 Mn\n0.498246 0.560281 0.184448 Mn\n0.533108 0.577144 0.529130 Mn\n0.466892 0.422856 0.029130 Mn\n0.501754 0.439719 0.684448 Mn\n0.559014 0.537052 0.876061 Mn\n0.462948 0.021963 0.209395 Mn\n0.022441 0.005609 0.374132 Mn\n0.016832 0.022441 0.540799 Mn\n0.560281 0.062035 0.017782 Mn\n0.577144 0.044035 0.362463 Mn\n0.937965 0.498246 0.351115 Mn\n0.955965 0.533108 0.695796 Mn\n0.978037 0.440986 0.542728 Mn\n0.005609 0.983168 0.207466 Mn\n0.092583 0.794623 0.792316 P\n0.082418 0.758775 0.467059 P\n0.136611 0.793306 0.136511 P\n0.294286 0.656238 0.291628 P\n0.361952 0.705714 0.958295 P\n0.343762 0.638048 0.624962 P\n0.206694 0.343305 0.469844 P\n0.205377 0.297960 0.125649 P\n0.241225 0.323643 0.800392 P\n0.656695 0.863389 0.803178 P\n0.676357 0.917582 0.133725 P\n0.702040 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0.013721 O\n0.279316 0.546745 0.239627 O\n0.332227 0.596631 0.347054 O\n0.209184 0.461920 0.792015 O\n0.403369 0.735596 0.680387 O\n0.421150 0.829052 0.278548 O\n0.491534 0.852069 0.799337 O\n0.308162 0.435236 0.084019 O\n0.353635 0.484726 0.630046 O\n0.360534 0.508466 0.466003 O\n0.212396 0.251451 0.523141 O\n0.407902 0.578850 0.945215 O\n0.453255 0.732571 0.572960 O\n0.515274 0.868909 0.963379 O\n0.564764 0.872926 0.417353 O\n0.156251 0.134934 0.098250 O\n0.207275 0.251503 0.415643 O\n0.308262 0.321304 0.179115 O\n0.164154 0.085773 0.635872 O\n0.328610 0.345158 0.857456 O\n0.538080 0.747264 0.125348 O\n0.298431 0.244060 0.976861 O\n0.654842 0.983452 0.190790 O\n0.338028 0.310793 0.749991 O\n0.372618 0.306145 0.305463 O\n0.678696 0.986958 0.512448 O\n0.748549 0.960945 0.856474 O\n0.251503 0.044228 0.248976 O\n0.748497 0.955772 0.748976 O\n0.251451 0.039055 0.356474 O\n0.321304 0.013042 0.012448 O\n0.627382 0.693855 0.805463 O\n0.661972 0.689207 0.249991 O\n0.345158 0.016548 0.690790 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O\n0.872926 0.308162 0.250686 O\n0.868909 0.353635 0.796713 O\n0.755940 0.054370 0.310195 O\n0.983452 0.328610 0.024123 O\n0.960945 0.212396 0.689807 O\n0.865066 0.021317 0.431583 O\n0.986958 0.308262 0.345781 O\n0.914227 0.078381 0.969205 O\n0.955772 0.207275 0.582309 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.2018242031145756,
"density_atomic": 0.08605196180725201,
"volume": 1952.3087733467785,
"volume_molar": 6.998260857188831,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1305.06603638,
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"total_magnetization": 120.001133,
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"updated_at": "2021-11-28T01:38:25.284000Z",
"spacegroup": 169
}
]
}