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{
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{
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"structure_string": "Ni2 H24 C8 O20\n1.0\n5.809530 0.406772 0.000000\n-0.515918 9.995546 0.000000\n0.000000 0.000000 12.370072\nNi H C O\n2 24 8 20\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.258710 0.196216 0.002756 H\n0.581226 0.718460 0.215486 H\n0.952844 0.431992 0.696550 H\n0.848479 0.346022 0.261363 H\n0.758710 0.196216 0.497244 H\n0.480108 0.756884 0.812230 H\n0.651521 0.653978 0.761363 H\n0.151521 0.653978 0.738637 H\n0.081226 0.718460 0.284514 H\n0.418774 0.281540 0.784514 H\n0.241290 0.803784 0.502756 H\n0.741290 0.803784 0.997244 H\n0.166688 0.084674 0.079396 H\n0.333312 0.915326 0.579396 H\n0.019892 0.243116 0.312230 H\n0.519892 0.243116 0.187770 H\n0.348479 0.346022 0.238637 H\n0.833312 0.915326 0.920604 H\n0.547156 0.568008 0.196550 H\n0.452844 0.431992 0.803450 H\n0.666688 0.084674 0.420604 H\n0.918774 0.281540 0.715486 H\n0.047156 0.568008 0.303450 H\n0.980108 0.756884 0.687770 H\n0.838003 0.335053 0.012069 C\n0.052476 0.555751 0.996463 C\n0.947525 0.444249 0.003537 C\n0.661997 0.664947 0.512069 C\n0.161997 0.664947 0.987931 C\n0.447525 0.444249 0.496463 C\n0.552475 0.555751 0.503537 C\n0.338003 0.335053 0.487931 C\n0.503672 0.012744 0.136108 O\n0.256157 0.768305 0.977316 O\n0.712060 0.102589 0.495948 O\n0.496328 0.987256 0.863892 O\n0.010762 0.333202 0.280869 O\n0.212060 0.102589 0.004052 O\n0.787940 0.897411 0.995948 O\n0.510762 0.333202 0.219131 O\n0.756157 0.768305 0.522684 O\n0.976518 0.655383 0.317591 O\n0.489238 0.666798 0.780869 O\n0.243843 0.231695 0.477316 O\n0.476518 0.655383 0.182409 O\n0.523482 0.344617 0.817591 O\n0.743843 0.231695 0.022684 O\n0.287940 0.897411 0.504052 O\n0.003672 0.012744 0.363892 O\n0.989238 0.666798 0.719131 O\n0.023482 0.344617 0.682409 O\n0.996328 0.987256 0.636108 O\n",
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{
"id": "mp-720222",
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"structure_string": "Na6 Ca2 Al6 Si6 S2 O32\n1.0\n7.828680 0.000000 0.000000\n2.622961 7.402703 0.000000\n0.025454 0.018861 12.815827\nNa Ca Al Si S O\n6 2 6 6 2 32\ndirect\n0.194873 0.805242 0.821361 Na\n0.704032 0.297701 0.294374 Na\n0.182303 0.812194 0.173243 Na\n0.101300 0.503878 0.498704 Na\n0.003408 0.374940 0.001714 Na\n0.629621 0.995174 0.001039 Na\n0.678892 0.328834 0.699547 Ca\n0.495951 0.860251 0.500412 Ca\n0.628621 0.628015 0.874713 Al\n0.375365 0.369518 0.873762 Al\n0.116963 0.130490 0.629412 Al\n0.498686 0.997670 0.248585 Al\n0.871283 0.878943 0.630024 Al\n0.003124 0.499235 0.249767 Al\n0.007676 0.505076 0.750014 Si\n0.124703 0.119052 0.377243 Si\n0.493483 0.993871 0.749704 Si\n0.877294 0.872586 0.378014 Si\n0.628082 0.621157 0.123209 Si\n0.380484 0.372164 0.122770 Si\n0.509525 0.500285 0.503668 S\n0.990130 0.010340 0.995639 S\n0.553880 0.861093 0.849733 O\n0.005408 0.701914 0.707830 O\n0.805424 0.511985 0.788244 O\n0.412692 0.606514 0.596856 O\n0.700272 0.503889 0.509250 O\n0.062644 0.362524 0.652124 O\n0.465914 0.534711 0.838804 O\n0.055935 0.333723 0.349955 O\n0.491246 0.209240 0.201725 O\n0.657710 0.939661 0.353574 O\n0.198195 0.083348 0.498272 O\n0.142347 0.442114 0.849447 O\n0.508391 0.312554 0.509580 O\n0.293963 0.996593 0.306154 O\n0.885558 0.113414 0.904583 O\n0.903607 0.096112 0.095368 O\n0.181493 0.009860 0.991309 O\n0.550873 0.836491 0.149641 O\n0.492259 0.194734 0.784720 O\n0.948556 0.047929 0.359547 O\n0.920533 0.076882 0.649692 O\n0.634102 0.928636 0.649331 O\n0.701463 0.593331 0.004135 O\n0.991125 0.818996 0.992176 O\n0.900690 0.806042 0.498854 O\n0.298606 0.993762 0.704519 O\n0.421649 0.598557 0.407632 O\n0.995552 0.708169 0.303651 O\n0.456817 0.543607 0.141795 O\n0.164486 0.450155 0.149615 O\n0.791221 0.509103 0.201080 O\n0.411590 0.297739 0.003881 O\n",
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"formula_full": "Na6 Ca2 Al6 Si6 S2 O32",
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{
"id": "mp-625841",
"created_at": "2022-09-04T14:40:01.996598Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.323298 0.000000 0.000000\n0.247682 6.451495 0.000000\n0.492447 0.238100 11.391957\nSr H O\n2 32 20\ndirect\n0.000318 0.994127 0.758678 Sr\n0.983525 0.004058 0.238193 Sr\n0.994957 0.347483 0.617697 H\n0.732570 0.390861 0.648523 H\n0.030548 0.601505 0.642375 H\n0.287415 0.595620 0.648761 H\n0.407046 0.197329 0.649668 H\n0.311376 0.133699 0.529575 H\n0.630230 0.722473 0.656181 H\n0.705218 0.877175 0.552901 H\n0.267636 0.385496 0.143311 H\n0.142748 0.317986 0.030375 H\n0.963198 0.545618 0.129995 H\n0.722181 0.608467 0.151392 H\n0.595934 0.262933 0.144634 H\n0.675838 0.135652 0.030586 H\n0.385077 0.720677 0.149177 H\n0.453588 0.955048 0.129026 H\n0.269519 0.623172 0.354997 H\n0.132698 0.714008 0.461474 H\n0.724297 0.372336 0.352715 H\n0.864374 0.297042 0.456017 H\n0.643091 0.731084 0.371458 H\n0.564356 0.969853 0.386804 H\n0.409164 0.301984 0.334447 H\n0.288214 0.975243 0.384592 H\n0.720900 0.606195 0.855678 H\n0.851090 0.680891 0.966457 H\n0.034275 0.455086 0.873883 H\n0.278818 0.391961 0.852325 H\n0.399598 0.725950 0.853463 H\n0.317718 0.858556 0.964635 H\n0.546735 0.043371 0.872340 H\n0.606249 0.283440 0.857228 H\n0.522984 0.507467 0.687592 O\n0.483373 0.479796 0.187204 O\n0.466396 0.452914 0.316702 O\n0.510078 0.504682 0.818908 O\n0.853852 0.291385 0.615804 O\n0.155761 0.680256 0.622794 O\n0.274518 0.156994 0.617049 O\n0.711597 0.854005 0.638247 O\n0.129036 0.329035 0.117916 O\n0.860840 0.667753 0.124256 O\n0.662489 0.124476 0.118771 O\n0.331758 0.862003 0.121621 O\n0.161429 0.734755 0.376342 O\n0.866051 0.310609 0.369124 O\n0.699464 0.867048 0.384061 O\n0.371104 0.100961 0.394302 O\n0.860962 0.667259 0.879608 O\n0.136430 0.332706 0.876669 O\n0.332465 0.866383 0.877433 O\n0.663961 0.139209 0.883378 O\n",
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{
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{
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"structure_string": "K2 Al4 P4 H18 O26\n1.0\n0.000000 0.000000 5.597816\n9.476363 0.000000 0.000000\n0.000000 9.896921 0.000000\nK Al P H O\n2 4 4 18 26\ndirect\n0.008278 0.500000 0.500000 K\n0.008278 0.000000 0.000000 K\n0.049495 0.137834 0.611478 Al\n0.049495 0.862166 0.388522 Al\n0.049495 0.362166 0.111478 Al\n0.049495 0.637834 0.888522 Al\n0.799459 0.349612 0.827651 P\n0.799459 0.650388 0.172349 P\n0.799459 0.150388 0.327651 P\n0.799459 0.849612 0.672349 P\n0.419802 0.762665 0.524320 H\n0.419802 0.237335 0.475680 H\n0.419802 0.737335 0.024320 H\n0.419802 0.262665 0.975680 H\n0.429303 0.707477 0.368665 H\n0.429303 0.292523 0.631335 H\n0.429303 0.792523 0.868665 H\n0.429303 0.207477 0.131335 H\n0.402153 0.653116 0.720301 H\n0.402153 0.346884 0.279699 H\n0.402153 0.846884 0.220301 H\n0.402153 0.153116 0.779699 H\n0.382095 0.509372 0.231897 H\n0.382095 0.490628 0.768103 H\n0.382095 0.990628 0.731897 H\n0.382095 0.009372 0.268103 H\n0.366727 0.000000 0.500000 H\n0.366727 0.500000 0.000000 H\n0.824449 0.487545 0.177633 O\n0.824449 0.512455 0.822367 O\n0.824449 0.012455 0.677633 O\n0.824449 0.987545 0.322367 O\n0.864361 0.209155 0.469105 O\n0.864361 0.790845 0.530895 O\n0.864361 0.290845 0.969105 O\n0.864361 0.709155 0.030895 O\n0.964336 0.286141 0.719204 O\n0.964336 0.713859 0.280796 O\n0.964336 0.213859 0.219204 O\n0.964336 0.786141 0.780796 O\n0.531616 0.314532 0.799600 O\n0.531616 0.685468 0.200400 O\n0.531616 0.185468 0.299600 O\n0.531616 0.814532 0.700400 O\n0.322334 0.269942 0.553346 O\n0.322334 0.730058 0.446654 O\n0.322334 0.230058 0.053346 O\n0.322334 0.769942 0.946654 O\n0.287015 0.075410 0.756807 O\n0.287015 0.924590 0.243193 O\n0.287015 0.424590 0.256807 O\n0.287015 0.575410 0.743193 O\n0.193045 0.000000 0.500000 O\n0.193045 0.500000 0.000000 O\n",
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"id": "mp-696085",
"created_at": "2022-09-04T14:39:16.140885Z",
"structure_string": "Zn4 P4 H24 O22\n1.0\n7.648057 0.000000 0.000000\n0.398691 7.782154 0.000000\n0.124459 0.303374 9.535308\nZn P H O\n4 4 24 22\ndirect\n0.000000 0.000000 0.000000 Zn\n0.498775 0.003049 0.249949 Zn\n0.501225 0.996951 0.750051 Zn\n0.500000 0.500000 0.500000 Zn\n0.371818 0.220876 0.008542 P\n0.628182 0.779124 0.991458 P\n0.725052 0.111482 0.486034 P\n0.274948 0.888518 0.513966 P\n0.897010 0.169724 0.473520 H\n0.102990 0.830276 0.526480 H\n0.287601 0.386892 0.006651 H\n0.712399 0.613108 0.993349 H\n0.751586 0.242720 0.093347 H\n0.248414 0.757280 0.906653 H\n0.934675 0.314662 0.135110 H\n0.065325 0.685338 0.864890 H\n0.104271 0.917268 0.251284 H\n0.895729 0.082732 0.748716 H\n0.895605 0.919156 0.261607 H\n0.104395 0.080844 0.738393 H\n0.827691 0.563351 0.383827 H\n0.172309 0.436649 0.616173 H\n0.734457 0.731216 0.445795 H\n0.265543 0.268784 0.554205 H\n0.462703 0.414617 0.241825 H\n0.537297 0.585383 0.758175 H\n0.460708 0.620973 0.230981 H\n0.539292 0.379027 0.769019 H\n0.097800 0.466916 0.325565 H\n0.902200 0.533084 0.674435 H\n0.031465 0.584960 0.201425 H\n0.968535 0.415040 0.798575 H\n0.877199 0.241320 0.069373 O\n0.122801 0.758680 0.930627 O\n0.240937 0.085024 0.041502 O\n0.759063 0.914976 0.958498 O\n0.998056 0.880079 0.203720 O\n0.001944 0.119921 0.796280 O\n0.712983 0.970352 0.374107 O\n0.287017 0.029648 0.625893 O\n0.507234 0.220166 0.130760 O\n0.492766 0.779834 0.869240 O\n0.284554 0.965470 0.362885 O\n0.715446 0.034530 0.637115 O\n0.461667 0.207524 0.863286 O\n0.538333 0.792476 0.136714 O\n0.757078 0.605848 0.464169 O\n0.242922 0.394152 0.535831 O\n0.419056 0.520627 0.287435 O\n0.580944 0.479373 0.712565 O\n0.592474 0.258128 0.452508 O\n0.407526 0.741872 0.547492 O\n0.000690 0.484259 0.260263 O\n0.999310 0.515741 0.739737 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.228702932210528,
"density_atomic": 0.09514984766063866,
"volume": 567.5258692225797,
"volume_molar": 6.3291123507402345,
"formula_full": "Zn4 P4 H24 O22",
"formula_reduced": "Zn2P2H12O11",
"formula_anonymous": "A2B2C11D12",
"energy": -300.90421227,
"energy_per_atom": -5.572300227222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.79021227,
"band_gap": 4.9444,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.524000Z",
"spacegroup": 2
}
]
}