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{
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{
"id": "mp-1197223",
"created_at": "2022-09-04T14:42:20.083955Z",
"structure_string": "Na4 Zn1 P4 H16 C2 N2 O16\n1.0\n5.627543 0.000000 0.000000\n-0.439756 6.196575 0.000000\n-0.562357 -0.529117 12.507214\nNa Zn P H C N O\n4 1 4 16 2 2 16\ndirect\n0.482222 0.907658 0.686319 Na\n0.517778 0.092342 0.313681 Na\n0.887794 0.903530 0.883591 Na\n0.112206 0.096470 0.116409 Na\n0.500000 0.500000 0.500000 Zn\n0.637913 0.395987 0.750598 P\n0.362087 0.604013 0.249402 P\n0.989505 0.698437 0.635378 P\n0.010495 0.301563 0.364622 P\n0.000056 0.110536 0.676433 H\n0.999944 0.889464 0.323567 H\n0.190411 0.285028 0.621879 H\n0.809589 0.714972 0.378121 H\n0.909419 0.252035 0.566414 H\n0.090581 0.747965 0.433586 H\n0.351468 0.646867 0.900995 H\n0.648532 0.353133 0.099005 H\n0.280323 0.688342 0.021148 H\n0.719677 0.311658 0.978852 H\n0.191561 0.335636 0.948290 H\n0.808439 0.664364 0.051710 H\n0.351126 0.164361 0.900883 H\n0.648874 0.835639 0.099117 H\n0.071704 0.460954 0.777996 H\n0.928296 0.539046 0.222004 H\n0.946755 0.445604 0.707790 C\n0.053245 0.554396 0.292210 C\n0.010893 0.260912 0.638810 N\n0.989107 0.739088 0.361190 N\n0.500987 0.321308 0.642538 O\n0.499013 0.678692 0.357462 O\n0.566612 0.608316 0.801559 O\n0.433388 0.391684 0.198441 O\n0.631489 0.204217 0.826021 O\n0.368511 0.795783 0.173979 O\n0.753293 0.733340 0.572601 O\n0.246707 0.266660 0.427399 O\n0.049299 0.877548 0.722713 O\n0.950701 0.122452 0.277287 O\n0.202282 0.680898 0.562757 O\n0.797718 0.319102 0.437243 O\n0.214960 0.641776 0.948859 O\n0.785040 0.358224 0.051141 O\n0.207168 0.177624 0.942573 O\n0.792832 0.822376 0.057427 O\n",
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"formula_full": "Na4 Zn1 P4 H16 C2 N2 O16",
"formula_reduced": "Na4ZnP4H16C2(NO8)2",
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"spacegroup": 2
},
{
"id": "mp-559704",
"created_at": "2022-09-04T14:42:20.322440Z",
"structure_string": "P4 H36 C12 S8 N4 Cl4 O16\n1.0\n22.593440 0.000000 0.000000\n0.000000 5.752495 0.000000\n0.000000 5.276174 8.196510\nP H C S N Cl O\n4 36 12 8 4 4 16\ndirect\n0.424787 0.726454 0.795858 P\n0.075213 0.726454 0.295858 P\n0.575213 0.273546 0.204142 P\n0.924787 0.273546 0.704142 P\n0.911292 0.382767 0.434195 H\n0.568240 0.036479 0.750070 H\n0.289164 0.631571 0.225854 H\n0.931760 0.036479 0.250070 H\n0.848597 0.513216 0.485529 H\n0.258921 0.807692 0.786974 H\n0.643629 0.146828 0.068001 H\n0.151403 0.486784 0.514471 H\n0.752696 0.050640 0.428422 H\n0.466473 0.742001 0.445224 H\n0.252696 0.949360 0.071578 H\n0.789164 0.368429 0.274146 H\n0.247304 0.949360 0.571578 H\n0.604164 0.355264 0.597763 H\n0.411292 0.617233 0.065805 H\n0.241079 0.807692 0.286974 H\n0.033527 0.742001 0.945224 H\n0.356371 0.853172 0.931999 H\n0.966473 0.257999 0.054776 H\n0.104164 0.644736 0.902237 H\n0.758921 0.192308 0.713026 H\n0.710836 0.368429 0.774146 H\n0.210836 0.631571 0.725854 H\n0.651403 0.513216 0.985529 H\n0.588708 0.382767 0.934195 H\n0.395836 0.644736 0.402237 H\n0.741079 0.192308 0.213026 H\n0.431760 0.963521 0.249930 H\n0.143629 0.853172 0.431999 H\n0.747304 0.050640 0.928422 H\n0.533527 0.257999 0.554776 H\n0.856371 0.146828 0.568001 H\n0.088708 0.617233 0.565805 H\n0.895836 0.355264 0.097763 H\n0.348597 0.486784 0.014471 H\n0.068240 0.963521 0.749930 H\n0.879613 0.340649 0.530687 C\n0.075883 0.815775 0.880849 C\n0.120387 0.659351 0.469313 C\n0.249439 0.761087 0.193690 C\n0.250561 0.761087 0.693690 C\n0.424117 0.815775 0.380849 C\n0.620387 0.340649 0.030687 C\n0.749439 0.238913 0.306310 C\n0.924117 0.184225 0.119151 C\n0.575883 0.184225 0.619151 C\n0.379613 0.659351 0.969313 C\n0.750561 0.238913 0.806310 C\n0.112468 0.003525 0.951896 S\n0.808942 0.446203 0.804199 S\n0.191058 0.553797 0.195801 S\n0.887532 0.996475 0.048104 S\n0.308942 0.553797 0.695801 S\n0.691058 0.446203 0.304199 S\n0.612468 0.996475 0.548104 S\n0.387532 0.003525 0.451896 S\n0.128408 0.759318 0.154929 N\n0.371592 0.759318 0.654929 N\n0.628408 0.240682 0.345071 N\n0.871592 0.240682 0.845071 N\n0.459394 0.327049 0.890027 Cl\n0.540606 0.672951 0.109973 Cl\n0.959394 0.672951 0.609973 Cl\n0.040606 0.327049 0.390027 Cl\n0.301887 0.511713 0.563654 O\n0.683134 0.683853 0.140729 O\n0.929062 0.806992 0.046751 O\n0.668367 0.893420 0.631064 O\n0.429062 0.193008 0.453249 O\n0.570938 0.806992 0.546751 O\n0.183134 0.316147 0.359271 O\n0.070938 0.193008 0.953249 O\n0.316866 0.316147 0.859271 O\n0.801887 0.488287 0.936346 O\n0.331633 0.106580 0.368936 O\n0.698113 0.488287 0.436346 O\n0.198113 0.511713 0.063654 O\n0.831633 0.893420 0.131064 O\n0.816866 0.683853 0.640729 O\n0.168367 0.106580 0.868936 O\n",
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"elements": [
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"S",
"N",
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],
"chemical_system": "C-Cl-H-N-O-P-S",
"density": 1.5816173015573523,
"density_atomic": 0.07885181657540993,
"volume": 1065.2893445982515,
"volume_molar": 7.63728855154621,
"formula_full": "P4 H36 C12 S8 N4 Cl4 O16",
"formula_reduced": "PH9C3S2NClO4",
"formula_anonymous": "ABCD2E3F4G9",
"energy": -459.48058203,
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"updated_at": "2021-11-28T01:35:43.972000Z",
"spacegroup": 14
},
{
"id": "mp-651073",
"created_at": "2022-09-04T14:42:52.528379Z",
"structure_string": "Cd4 As8 C16 S4 N16 O8 F48\n1.0\n8.446030 0.000000 0.000000\n0.000000 13.173589 0.000000\n0.000000 0.000000 15.027224\nCd As C S N O F\n4 8 16 4 16 8 48\ndirect\n0.750000 0.891126 0.809612 Cd\n0.750000 0.608874 0.309612 Cd\n0.250000 0.391126 0.690388 Cd\n0.250000 0.108874 0.190388 Cd\n0.750000 0.588524 0.863689 As\n0.250000 0.088524 0.636311 As\n0.750000 0.911476 0.363689 As\n0.750000 0.359982 0.415123 As\n0.250000 0.859982 0.084877 As\n0.250000 0.640018 0.584877 As\n0.750000 0.140018 0.915123 As\n0.250000 0.411476 0.136311 As\n0.668460 0.366498 0.695847 C\n0.750000 0.764941 0.110983 C\n0.168460 0.633502 0.304153 C\n0.331540 0.633502 0.304153 C\n0.668460 0.133502 0.195847 C\n0.331540 0.866498 0.804153 C\n0.750000 0.816749 0.031344 C\n0.250000 0.316749 0.468656 C\n0.750000 0.735059 0.610983 C\n0.250000 0.183251 0.968656 C\n0.168460 0.866498 0.804153 C\n0.831540 0.366498 0.695847 C\n0.831540 0.133502 0.195847 C\n0.750000 0.683251 0.531344 C\n0.250000 0.235059 0.889017 C\n0.250000 0.264941 0.389017 C\n0.750000 0.436024 0.106772 S\n0.250000 0.936024 0.393228 S\n0.250000 0.563976 0.893228 S\n0.750000 0.063976 0.606772 S\n0.969060 0.129921 0.196926 N\n0.250000 0.218409 0.323168 N\n0.750000 0.856636 0.962305 N\n0.750000 0.718409 0.176832 N\n0.030940 0.870079 0.803074 N\n0.530940 0.370079 0.696926 N\n0.469060 0.870079 0.803074 N\n0.469060 0.629921 0.303074 N\n0.250000 0.281591 0.823168 N\n0.250000 0.356636 0.537695 N\n0.250000 0.143364 0.037695 N\n0.969060 0.370079 0.696926 N\n0.530940 0.129921 0.196926 N\n0.750000 0.643364 0.462305 N\n0.750000 0.781591 0.676832 N\n0.030940 0.629921 0.303074 N\n0.250000 0.495956 0.816379 O\n0.750000 0.995956 0.683621 O\n0.250000 0.671165 0.875594 O\n0.750000 0.504044 0.183621 O\n0.750000 0.328835 0.124406 O\n0.250000 0.828835 0.375594 O\n0.250000 0.004044 0.316379 O\n0.750000 0.171165 0.624406 O\n0.104209 0.315880 0.152213 F\n0.750000 0.936601 0.247725 F\n0.750000 0.613889 0.979938 F\n0.894768 0.448629 0.373022 F\n0.604209 0.684120 0.847787 F\n0.394768 0.551371 0.626978 F\n0.898633 0.004021 0.379882 F\n0.902470 0.280197 0.453787 F\n0.402470 0.780197 0.046213 F\n0.250000 0.386111 0.020062 F\n0.750000 0.075110 0.018306 F\n0.605232 0.448629 0.373022 F\n0.750000 0.886111 0.479938 F\n0.395791 0.184120 0.652213 F\n0.895791 0.815880 0.347787 F\n0.604209 0.815880 0.347787 F\n0.097530 0.719803 0.546213 F\n0.902470 0.219803 0.953787 F\n0.601367 0.004021 0.379882 F\n0.398633 0.504021 0.120118 F\n0.398633 0.995979 0.620118 F\n0.101367 0.504021 0.120118 F\n0.605232 0.051371 0.873022 F\n0.597530 0.280197 0.453787 F\n0.101367 0.995979 0.620118 F\n0.750000 0.563399 0.747725 F\n0.402470 0.719803 0.546213 F\n0.250000 0.063399 0.752275 F\n0.097530 0.780197 0.046213 F\n0.250000 0.575110 0.481694 F\n0.104209 0.184120 0.652213 F\n0.250000 0.703445 0.687870 F\n0.250000 0.113889 0.520062 F\n0.750000 0.203445 0.812130 F\n0.895791 0.684120 0.847787 F\n0.394768 0.948629 0.126978 F\n0.250000 0.924890 0.981694 F\n0.105232 0.551371 0.626978 F\n0.750000 0.296555 0.312130 F\n0.105232 0.948629 0.126978 F\n0.894768 0.051371 0.873022 F\n0.750000 0.424890 0.518306 F\n0.601367 0.495979 0.879882 F\n0.395791 0.315880 0.152213 F\n0.250000 0.436601 0.252275 F\n0.250000 0.796555 0.187870 F\n0.898633 0.495979 0.879882 F\n0.597530 0.219803 0.953787 F\n",
"nsites": 104,
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"elements": [
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"chemical_system": "As-C-Cd-F-N-O-S",
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"density_atomic": 0.06220106913659925,
"volume": 1671.9969840326453,
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"formula_full": "Cd4 As8 C16 S4 N16 O8 F48",
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"energy": -621.83523399,
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"spacegroup": 62
},
{
"id": "mp-1199092",
"created_at": "2022-09-04T14:42:54.580590Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.573262 0.000000 -1.458265\n-4.546423 0.000000 -6.859903\n0.000000 16.096454 0.000000\nZn P H C N Cl O\n4 4 20 4 4 4 12\ndirect\n0.579522 0.172190 0.179085 Zn\n0.920478 0.327810 0.679085 Zn\n0.420478 0.827810 0.820915 Zn\n0.079522 0.672190 0.320915 Zn\n0.959688 0.914469 0.166594 P\n0.540312 0.585531 0.666593 P\n0.040312 0.085531 0.833407 P\n0.459688 0.414469 0.333406 P\n0.527338 0.584239 0.137654 H\n0.972662 0.915761 0.637654 H\n0.472662 0.415761 0.862346 H\n0.027338 0.084239 0.362346 H\n0.336313 0.725080 0.149349 H\n0.163687 0.774920 0.649349 H\n0.663687 0.274920 0.850651 H\n0.836313 0.225080 0.350651 H\n0.341984 0.630797 0.057499 H\n0.158016 0.869203 0.557499 H\n0.658016 0.369203 0.942501 H\n0.841984 0.130797 0.442501 H\n0.850664 0.758790 0.036226 H\n0.649336 0.741210 0.536226 H\n0.149336 0.241210 0.963774 H\n0.350664 0.258790 0.463774 H\n0.654021 0.912217 0.045781 H\n0.845979 0.587783 0.545781 H\n0.345979 0.087783 0.954219 H\n0.154021 0.412217 0.454219 H\n0.728115 0.816411 0.079677 C\n0.771885 0.683589 0.579677 C\n0.271885 0.183589 0.920323 C\n0.228115 0.316411 0.420323 C\n0.468605 0.681376 0.108214 N\n0.031395 0.818624 0.608214 N\n0.531395 0.318624 0.891786 N\n0.968605 0.181376 0.391786 N\n0.797323 0.370273 0.084930 Cl\n0.702677 0.129727 0.584930 Cl\n0.202677 0.629727 0.915070 Cl\n0.297323 0.870273 0.415070 Cl\n0.233584 0.024280 0.124388 O\n0.266416 0.475720 0.624388 O\n0.766416 0.975720 0.875612 O\n0.733584 0.524280 0.375612 O\n0.519645 0.262629 0.287731 O\n0.980355 0.237371 0.787731 O\n0.480355 0.737371 0.712269 O\n0.019645 0.762629 0.212269 O\n0.794899 0.010932 0.220806 O\n0.705101 0.489068 0.720806 O\n0.205101 0.989068 0.779194 O\n0.294899 0.510932 0.279194 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-H-N-O-P-Zn",
"density": 2.289972834868063,
"density_atomic": 0.08500929441377962,
"volume": 611.6978191454208,
"volume_molar": 7.084096864382206,
"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
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"energy": -295.25598393,
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"updated_at": "2021-11-28T01:36:02.621000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:46:04.924753Z",
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{
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},
{
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},
{
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{
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H\n0.397153 0.526475 0.503671 H\n0.023836 0.256873 0.960774 C\n0.976164 0.743127 0.039226 C\n0.002905 0.203211 0.096268 C\n0.997095 0.796789 0.903732 C\n0.097200 0.338682 0.020796 C\n0.902800 0.661318 0.979204 C\n0.761605 0.076963 0.941238 C\n0.238395 0.923037 0.058762 C\n0.677502 0.251016 0.984276 C\n0.322498 0.748984 0.015724 C\n0.564017 0.138761 0.991809 C\n0.435984 0.861239 0.008191 C\n0.966998 0.060122 0.713655 C\n0.033002 0.939878 0.286345 C\n0.133698 0.996523 0.623629 C\n0.866302 0.003477 0.376371 C\n0.001442 0.894057 0.671587 C\n0.998558 0.105943 0.328413 C\n0.761429 0.445098 0.780746 C\n0.238571 0.554902 0.219254 C\n0.792503 0.528917 0.863081 C\n0.207497 0.471082 0.136919 C\n0.599502 0.601665 0.824417 C\n0.400498 0.398335 0.175583 C\n0.223942 0.245991 0.531777 C\n0.776058 0.754009 0.468223 C\n0.250964 0.291762 0.395230 C\n0.749036 0.708238 0.604770 C\n0.414124 0.164860 0.469576 C\n0.585876 0.835140 0.530424 C\n0.770049 0.439907 0.570418 C\n0.229951 0.560093 0.429582 C\n0.861351 0.288923 0.504568 C\n0.138649 0.711077 0.495432 C\n0.647531 0.388323 0.529311 C\n0.352469 0.611677 0.470689 C\n0.690553 0.044121 0.587894 I\n0.309447 0.955879 0.412106 I\n0.680585 0.894739 0.827812 I\n0.319415 0.105261 0.172188 I\n0.398015 0.969714 0.711644 I\n0.601985 0.030286 0.288356 I\n0.607698 0.266010 0.760159 I\n0.392302 0.733990 0.239841 I\n0.370503 0.329455 0.627254 I\n0.629497 0.670545 0.372746 I\n0.327091 0.194985 0.860477 I\n0.672909 0.805015 0.139523 I\n0.396492 0.630327 0.673167 I\n0.603508 0.369673 0.326833 I\n0.321176 0.486943 0.909887 I\n0.678824 0.513057 0.090113 I\n0.083155 0.532514 0.729033 I\n0.916845 0.467486 0.270967 I\n0.671074 0.152900 0.972062 N\n0.328926 0.847100 0.027938 N\n0.039440 0.267108 0.024363 N\n0.960560 0.732892 0.975637 N\n0.031466 0.986488 0.670354 N\n0.968534 0.013512 0.329646 N\n0.718660 0.523288 0.821246 N\n0.281340 0.476712 0.178754 N\n0.293756 0.235681 0.467192 N\n0.706244 0.764319 0.532808 N\n0.760103 0.373748 0.535966 N\n0.239897 0.626251 0.464034 N\n0.857691 0.080576 0.922494 O\n0.142309 0.919424 0.077506 O\n0.981034 0.192783 0.957561 O\n0.018966 0.807217 0.042439 O\n0.986659 0.140369 0.717897 O\n0.013342 0.859631 0.282103 O\n0.861781 0.373823 0.777419 O\n0.138219 0.626177 0.222581 O\n0.120005 0.306246 0.537766 O\n0.879995 0.693754 0.462234 O\n0.862289 0.434618 0.579028 O\n0.137711 0.565382 0.420972 O\n0.143199 0.046547 0.858755 O\n0.856801 0.953453 0.141245 O\n0.170181 0.119770 0.806794 O\n0.829819 0.880230 0.193206 O\n0.060242 0.474041 0.657707 O\n0.939758 0.525959 0.342293 O\n",
"nsites": 178,
"nelements": 7,
"elements": [
"Na",
"Bi",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Bi-C-H-I-N-Na-O",
"density": 2.42365138892945,
"density_atomic": 0.06140038505931546,
"volume": 2899.0046207046457,
"volume_molar": 9.807985331333587,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
"formula_anonymous": "A2B3C6D9E9F18G42",
"energy": -924.12129091,
"energy_per_atom": -5.1916926455617975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.22329091,
"band_gap": 0.0442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.590000Z",
"spacegroup": 2
}
]
}