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{
"id": "mp-1197039",
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"structure_string": "K4 P8 Pt2 C2 S2 N2 O22\n1.0\n1.886248 -10.110259 5.328483\n-7.272637 -0.579862 3.062097\n-0.698956 0.507044 -10.953402\nK P Pt C S N O\n4 8 2 2 2 2 22\ndirect\n0.284670 0.750303 0.583583 K\n0.715330 0.249697 0.416417 K\n0.169369 0.474528 0.811048 K\n0.830631 0.525472 0.188952 K\n0.156980 0.450038 0.210335 P\n0.843020 0.549962 0.789665 P\n0.945879 0.261355 0.908803 P\n0.054121 0.738645 0.091197 P\n0.855748 0.032511 0.163363 P\n0.144252 0.967489 0.836637 P\n0.587622 0.959228 0.865535 P\n0.412378 0.040772 0.134465 P\n0.055797 0.037313 0.163989 Pt\n0.944203 0.962687 0.836011 Pt\n0.243416 0.272283 0.523516 C\n0.756584 0.727717 0.476484 C\n0.227188 0.060654 0.418270 S\n0.772812 0.939346 0.581730 S\n0.257370 0.421029 0.603145 N\n0.742630 0.578971 0.396855 N\n0.100669 0.354200 0.031648 O\n0.899331 0.645800 0.968352 O\n0.086726 0.336934 0.246934 O\n0.913274 0.663066 0.753066 O\n0.304394 0.493652 0.300631 O\n0.695606 0.506348 0.699369 O\n0.845990 0.312819 0.958168 O\n0.154010 0.687181 0.041832 O\n0.917616 0.356819 0.783936 O\n0.082384 0.643181 0.216064 O\n0.738970 0.025096 0.981420 O\n0.261030 0.974904 0.018580 O\n0.829161 0.867495 0.185196 O\n0.170839 0.132505 0.814804 O\n0.852451 0.216519 0.258666 O\n0.147549 0.783482 0.741334 O\n0.524889 0.815064 0.876292 O\n0.475111 0.184936 0.123708 O\n0.522007 0.047998 0.750878 O\n0.477993 0.952002 0.249122 O\n0.473327 0.422395 0.961120 O\n0.526673 0.577605 0.038880 O\n",
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{
"id": "mp-541083",
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"structure_string": "K2 P2 H10 C4 S4 N6 O6\n1.0\n6.760728 0.000000 0.000000\n-0.756840 -6.987428 0.000000\n-2.127538 0.228260 -10.293337\nK P H C S N O\n2 2 10 4 4 6 6\ndirect\n0.666473 0.640773 0.288711 K\n0.333527 0.359227 0.711289 K\n0.091990 0.197132 0.262270 P\n0.908010 0.802868 0.737730 P\n0.154658 0.872632 0.270908 H\n0.845342 0.127368 0.729092 H\n0.968430 0.411187 0.094928 H\n0.031570 0.588813 0.905072 H\n0.420979 0.142563 0.990080 H\n0.579021 0.857437 0.009920 H\n0.154989 0.588541 0.392136 H\n0.845011 0.411459 0.607864 H\n0.105687 0.756323 0.476009 H\n0.894313 0.243677 0.523991 H\n0.300011 0.987087 0.128780 C\n0.699989 0.012913 0.871220 C\n0.193021 0.290854 0.030439 C\n0.806979 0.709146 0.969561 C\n0.320854 0.334047 0.390775 S\n0.679146 0.665953 0.609225 S\n0.823658 0.150876 0.308772 S\n0.176342 0.849124 0.691228 S\n0.168859 0.990365 0.211383 N\n0.831141 0.009635 0.788617 N\n0.066979 0.306035 0.114741 N\n0.933021 0.693965 0.885259 N\n0.317645 0.144909 0.050775 N\n0.682355 0.855091 0.949225 N\n0.399319 0.849312 0.119574 O\n0.600681 0.150688 0.880426 O\n0.082525 0.705041 0.385714 O\n0.917475 0.294959 0.614286 O\n0.801385 0.600030 0.063202 O\n0.198615 0.399970 0.936798 O\n",
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"formula_full": "K2 P2 H10 C4 S4 N6 O6",
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{
"id": "mp-722316",
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"structure_string": "K2 P2 H10 C4 S2 N6 O8\n1.0\n6.209938 0.000000 0.000000\n-1.386977 -6.784767 0.000000\n-2.504176 0.147333 -10.517684\nK P H C S N O\n2 2 10 4 2 6 8\ndirect\n0.986478 0.180689 0.683098 K\n0.013522 0.819311 0.316902 K\n0.440252 0.744284 0.728086 P\n0.559748 0.255716 0.271914 P\n0.403346 0.921752 0.902471 H\n0.596654 0.078248 0.097529 H\n0.494682 0.422972 0.685377 H\n0.505318 0.577028 0.314623 H\n0.075336 0.368002 0.977101 H\n0.924664 0.631998 0.022899 H\n0.637025 0.799409 0.508084 H\n0.362975 0.200591 0.491916 H\n0.452600 0.094216 0.614722 H\n0.547400 0.905784 0.385278 H\n0.719424 0.506930 0.853698 C\n0.280576 0.493070 0.146302 C\n0.666362 0.785035 0.976283 C\n0.333638 0.214965 0.023717 C\n0.117083 0.687810 0.649104 S\n0.882917 0.312190 0.350896 S\n0.486619 0.813079 0.883750 N\n0.513381 0.186921 0.116250 N\n0.546503 0.533501 0.755157 N\n0.453497 0.466499 0.244843 N\n0.778475 0.640158 0.954610 N\n0.221525 0.359842 0.045390 N\n0.593238 0.892973 0.663292 O\n0.406762 0.107027 0.336708 O\n0.821325 0.368106 0.857283 O\n0.178675 0.631894 0.142717 O\n0.268292 0.120652 0.920546 O\n0.731708 0.879348 0.079454 O\n0.374962 0.205245 0.584443 O\n0.625038 0.794755 0.415557 O\n",
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"formula_full": "K2 P2 H10 C4 S2 N6 O8",
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{
"id": "mp-1212500",
"created_at": "2022-09-04T14:45:10.183175Z",
"structure_string": "K2 Na1 Ti2 Fe7 Si8 H4 O31\n1.0\n5.309416 -0.016677 1.231050\n-0.249168 10.543245 5.117648\n0.007115 0.038363 12.078434\nK Na Ti Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.373490 0.003254 0.255522 K\n0.626510 0.996746 0.744478 K\n0.000000 0.000000 0.000000 Na\n0.493748 0.821423 0.075993 Ti\n0.506252 0.178577 0.924007 Ti\n0.566672 0.521549 0.340503 Fe\n0.433328 0.478451 0.659497 Fe\n0.154070 0.523980 0.201465 Fe\n0.845930 0.476020 0.798535 Fe\n0.707744 0.516297 0.067527 Fe\n0.292256 0.483703 0.932473 Fe\n0.000000 0.500000 0.500000 Fe\n0.798374 0.258026 0.324055 Si\n0.201626 0.741974 0.675945 Si\n0.094452 0.230882 0.726030 Si\n0.905548 0.769118 0.273970 Si\n0.925231 0.237351 0.068188 Si\n0.074769 0.762649 0.931812 Si\n0.229215 0.251935 0.454950 Si\n0.770785 0.748065 0.545050 Si\n0.327704 0.688317 0.404941 H\n0.672296 0.311683 0.595059 H\n0.386196 0.317236 0.154682 H\n0.613804 0.682764 0.845318 H\n0.850791 0.198079 0.222777 O\n0.149209 0.801921 0.777223 O\n0.222192 0.406526 0.400316 O\n0.777808 0.593474 0.599684 O\n0.477349 0.623359 0.165343 O\n0.522651 0.376641 0.834657 O\n0.095430 0.388386 0.666770 O\n0.904570 0.611614 0.333230 O\n0.013554 0.198719 0.411109 O\n0.986446 0.801281 0.588891 O\n0.323269 0.598074 0.461581 O\n0.676731 0.401926 0.538419 O\n0.702111 0.174454 0.042805 O\n0.297889 0.825546 0.957195 O\n0.192466 0.172279 0.044737 O\n0.807534 0.827721 0.955263 O\n0.057528 0.607946 0.014897 O\n0.942472 0.392054 0.985103 O\n0.183547 0.827183 0.197000 O\n0.816453 0.172817 0.803000 O\n0.373873 0.408721 0.116930 O\n0.626127 0.591279 0.883070 O\n0.310549 0.173684 0.805354 O\n0.689451 0.826316 0.194646 O\n0.815499 0.412394 0.258563 O\n0.184501 0.587606 0.741437 O\n0.161618 0.187398 0.608223 O\n0.838382 0.812602 0.391777 O\n0.500000 0.000000 0.000000 O\n0.511700 0.204514 0.410793 O\n0.488300 0.795486 0.589207 O\n",
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{
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"structure_string": "K6 Na3 Ti2 Al2 Si8 Cl3 O26\n1.0\n9.248230 0.000000 0.000000\n-1.395244 9.679032 0.000000\n-1.389282 -4.391987 8.626048\nK Na Ti Al Si Cl O\n6 3 2 2 8 3 26\ndirect\n0.892823 0.650990 0.933934 K\n0.892540 0.933957 0.651167 K\n0.107177 0.349010 0.066066 K\n0.107460 0.066043 0.348833 K\n0.636996 0.892584 0.908638 K\n0.363004 0.107416 0.091362 K\n0.500004 0.616646 0.383484 Na\n0.499996 0.383354 0.616516 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000032 0.684044 0.316015 Al\n0.999968 0.315956 0.683985 Al\n0.735771 0.176695 0.372583 Si\n0.735922 0.372542 0.176601 Si\n0.264229 0.823305 0.627417 Si\n0.264078 0.627458 0.823399 Si\n0.723118 0.838427 0.264610 Si\n0.723011 0.264290 0.838412 Si\n0.276882 0.161573 0.735390 Si\n0.276989 0.735710 0.161588 Si\n0.275927 0.381953 0.381885 Cl\n0.724073 0.618047 0.618115 Cl\n0.000000 0.000000 0.000000 Cl\n0.646207 0.701824 0.090389 O\n0.646018 0.090430 0.701451 O\n0.353793 0.298176 0.909611 O\n0.353982 0.909570 0.298549 O\n0.747184 0.002251 0.246472 O\n0.747149 0.246579 0.002331 O\n0.252816 0.997749 0.753528 O\n0.252851 0.753421 0.997669 O\n0.890379 0.818347 0.324350 O\n0.890403 0.324452 0.818430 O\n0.109621 0.181653 0.675650 O\n0.109597 0.675548 0.181570 O\n0.897870 0.261383 0.494961 O\n0.897891 0.495054 0.261441 O\n0.102130 0.738617 0.505039 O\n0.102109 0.504946 0.738559 O\n0.631087 0.862081 0.400812 O\n0.631088 0.400829 0.862192 O\n0.368913 0.137919 0.599188 O\n0.368912 0.599171 0.137808 O\n0.702902 0.268968 0.268961 O\n0.297098 0.731032 0.731039 O\n0.596925 0.164752 0.454000 O\n0.596868 0.453824 0.164731 O\n0.403075 0.835248 0.546000 O\n0.403132 0.546176 0.835269 O\n",
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"formula_full": "K6 Na3 Ti2 Al2 Si8 Cl3 O26",
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{
"id": "mp-743972",
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"structure_string": "K2 Na1 Nb2 Fe7 Si8 H4 O31\n1.0\n5.505184 0.000000 0.000000\n-0.989266 11.803127 0.000000\n-2.649842 -4.937908 10.725574\nK Na Nb Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.627399 0.491109 0.757732 K\n0.372601 0.508891 0.242268 K\n0.000000 0.500000 0.500000 Na\n0.569964 0.683610 0.582757 Nb\n0.430036 0.316390 0.417243 Nb\n0.500000 0.000000 0.000000 Fe\n0.916634 0.981262 0.848363 Fe\n0.083366 0.018738 0.151637 Fe\n0.356822 0.977379 0.704750 Fe\n0.643178 0.022621 0.295250 Fe\n0.774852 0.984598 0.568243 Fe\n0.225148 0.015402 0.431757 Fe\n0.679817 0.241050 0.947468 Si\n0.320183 0.758950 0.052532 Si\n0.120612 0.236452 0.821764 Si\n0.879388 0.763548 0.178236 Si\n0.992000 0.256893 0.566772 Si\n0.008000 0.743107 0.433228 Si\n0.823977 0.265919 0.220158 Si\n0.176023 0.734081 0.779842 Si\n0.240658 0.185768 0.078002 H\n0.759342 0.814232 0.921998 H\n0.539078 0.178499 0.652995 H\n0.460922 0.821501 0.347005 H\n0.355032 0.122530 0.335540 O\n0.644968 0.877470 0.664460 O\n0.770254 0.115127 0.178333 O\n0.229746 0.884873 0.821667 O\n0.196120 0.095413 0.035344 O\n0.803880 0.904587 0.964656 O\n0.621818 0.090104 0.888838 O\n0.378182 0.909896 0.111162 O\n0.066115 0.084432 0.757142 O\n0.933885 0.915568 0.242858 O\n0.486230 0.088456 0.613413 O\n0.513770 0.911544 0.386587 O\n0.924382 0.106085 0.483020 O\n0.075618 0.893915 0.516980 O\n0.637252 0.332820 0.303426 O\n0.362748 0.667180 0.696574 O\n0.116378 0.330609 0.296371 O\n0.883622 0.669391 0.703629 O\n0.763096 0.304344 0.099658 O\n0.236904 0.695656 0.900342 O\n0.918926 0.292081 0.904813 O\n0.081074 0.707919 0.095187 O\n0.420138 0.294513 0.906650 O\n0.579862 0.705487 0.093350 O\n0.081050 0.294753 0.718763 O\n0.918950 0.705247 0.281237 O\n0.231130 0.323346 0.540420 O\n0.768870 0.676654 0.459580 O\n0.754254 0.325279 0.546048 O\n0.245746 0.674721 0.453952 O\n0.500000 0.500000 0.500000 O\n",
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{
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O\n0.231850 0.750000 0.794698 O\n0.768150 0.250000 0.205302 O\n0.150355 0.032611 0.327985 O\n0.849645 0.967389 0.672015 O\n0.349645 0.967389 0.827985 O\n0.849645 0.532611 0.672015 O\n0.650355 0.032611 0.172015 O\n0.150355 0.467389 0.327985 O\n0.650355 0.467389 0.172015 O\n0.349645 0.532611 0.827985 O\n0.054451 0.609500 0.053144 O\n0.945549 0.390500 0.946856 O\n0.445549 0.390500 0.553144 O\n0.945549 0.109500 0.946856 O\n0.554451 0.609500 0.446856 O\n0.054451 0.890500 0.053144 O\n0.554451 0.890500 0.446856 O\n0.445549 0.109500 0.553144 O\n0.058290 0.153723 0.542119 O\n0.941710 0.846277 0.457881 O\n0.441710 0.846277 0.042119 O\n0.941710 0.653723 0.457881 O\n0.558290 0.153723 0.957881 O\n0.058290 0.346277 0.542119 O\n0.558290 0.346277 0.957881 O\n0.441710 0.653723 0.042119 O\n0.452792 0.250000 0.656643 O\n0.547208 0.750000 0.343357 O\n0.047208 0.750000 0.156643 O\n0.952792 0.250000 0.843357 O\n0.500146 0.161197 0.102323 O\n0.499854 0.838803 0.897677 O\n-0.000146 0.838803 0.602323 O\n0.499854 0.661197 0.897677 O\n0.000146 0.161197 0.397677 O\n0.500146 0.338803 0.102323 O\n0.000146 0.338803 0.397677 O\n-0.000146 0.661197 0.602323 O\n0.146029 0.250000 0.018502 O\n0.853971 0.750000 0.981498 O\n0.353971 0.750000 0.518502 O\n0.646029 0.250000 0.481498 O\n0.045420 0.652259 0.308768 O\n0.954580 0.347741 0.691232 O\n0.454580 0.347741 0.808768 O\n0.954580 0.152259 0.691232 O\n0.545420 0.652259 0.191232 O\n0.045420 0.847741 0.308768 O\n0.545420 0.847741 0.191232 O\n0.454580 0.152259 0.808768 O\n",
"nsites": 176,
"nelements": 7,
"elements": [
"K",
"Na",
"Cu",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-K-N-Na-O-P",
"density": 2.002389503651201,
"density_atomic": 0.0941265051763746,
"volume": 1869.824016840002,
"volume_molar": 6.397922401044945,
"formula_full": "K4 Na4 Cu4 P16 H72 N16 O60",
"formula_reduced": "KNaCuP4H18N4O15",
"formula_anonymous": "ABCD4E4F15G18",
"energy": -1044.78306292,
"energy_per_atom": -5.936267402954545,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -997.78706292,
"band_gap": 0.9878,
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"is_magnetic": true,
"total_magnetization": 4.0000003,
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"updated_at": "2021-11-28T01:37:24.421000Z",
"spacegroup": 62
},
{
"id": "mp-734213",
"created_at": "2022-09-04T14:40:17.177420Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n10.499550 0.000000 0.000000\n-0.584674 12.336415 0.000000\n-1.140038 -0.152530 7.049145\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.099807 0.222744 0.343107 K\n0.900193 0.777256 0.656893 K\n0.350704 0.728859 0.448526 K\n0.649296 0.271141 0.551474 K\n0.110038 0.611281 0.977854 Na\n0.889962 0.388719 0.022146 Na\n0.406794 0.088629 0.878937 Ca\n0.593206 0.911371 0.121063 Ca\n0.420135 0.590689 0.875469 Ca\n0.579865 0.409311 0.124531 Ca\n0.100307 0.102350 0.987855 Ti\n0.899693 0.897650 0.012145 Ti\n0.691547 0.126102 0.869756 Si\n0.308453 0.873898 0.130244 Si\n0.699860 0.574996 0.871394 Si\n0.300140 0.425004 0.128606 Si\n0.583837 0.802302 0.684343 Si\n0.416163 0.197698 0.315657 Si\n0.817194 0.003020 0.316719 Si\n0.182806 0.996980 0.683281 Si\n0.811585 0.430607 0.310578 Si\n0.188415 0.569393 0.689422 Si\n0.648818 0.732158 0.397227 Si\n0.351182 0.267842 0.602773 Si\n0.988051 0.719819 0.277588 Si\n0.011949 0.280181 0.722412 Si\n0.830955 0.296503 0.730116 H\n0.169045 0.703497 0.269884 H\n0.655232 0.002902 0.724860 O\n0.344768 0.997098 0.275140 O\n0.806239 0.051463 0.920337 O\n0.193761 0.948537 0.079663 O\n0.593394 0.126047 0.966208 O\n0.406606 0.873953 0.033792 O\n0.717785 0.341117 0.834221 O\n0.282215 0.658883 0.165779 O\n0.818030 0.666517 0.918937 O\n0.181970 0.333483 0.081063 O\n0.602964 0.620724 0.969607 O\n0.397036 0.379276 0.030393 O\n0.660819 0.631580 0.727605 O\n0.339181 0.368420 0.272395 O\n0.466219 0.811185 0.742355 O\n0.533781 0.188815 0.257645 O\n0.573723 0.760083 0.524820 O\n0.426277 0.239917 0.475180 O\n0.723104 0.929839 0.407105 O\n0.276896 0.070161 0.592895 O\n0.933359 0.911320 0.357490 O\n0.066641 0.088680 0.642510 O\n0.785175 0.940092 0.165193 O\n0.214825 0.059908 0.834807 O\n0.829065 0.231513 0.368717 O\n0.170935 0.768487 0.631283 O\n0.759297 0.407245 0.167903 O\n0.240703 0.592755 0.832097 O\n0.934162 0.531628 0.326628 O\n0.065838 0.468372 0.673372 O\n0.734402 0.560005 0.417617 O\n0.265598 0.439995 0.582383 O\n0.572281 0.693909 0.268103 O\n0.427719 0.306091 0.731897 O\n0.114893 0.729754 0.335871 O\n0.885107 0.270246 0.664129 O\n0.973628 0.711053 0.122627 O\n0.026372 0.288947 0.877373 O\n0.987415 0.118032 0.098745 O\n0.012585 0.881968 0.901255 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
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"Ti",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.7163736991880887,
"density_atomic": 0.07447539441713559,
"volume": 913.0532376791856,
"volume_molar": 8.086081056879104,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -284.97336217000003,
"energy_per_atom": -4.190784737794118,
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"formation_energy": null,
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"energy_uncorrected": -257.49336217,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.2830032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.634000Z",
"spacegroup": 2
}
]
}