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{
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"structure_string": "Na4 Te1 Mo6 H40 N2 O40\n1.0\n10.972436 0.000000 0.000000\n-1.283591 10.911411 0.000000\n-4.284616 -5.854131 8.321459\nNa Te Mo H N O\n4 1 6 40 2 40\ndirect\n0.870795 0.539003 0.373988 Na\n0.129205 0.460997 0.626012 Na\n0.284675 0.652204 0.251910 Na\n0.715325 0.347796 0.748090 Na\n0.000000 0.000000 0.000000 Te\n0.334861 0.134460 0.093943 Mo\n0.665139 0.865540 0.906057 Mo\n0.732510 0.825844 0.621292 Mo\n0.267490 0.174156 0.378708 Mo\n0.069072 0.959744 0.718191 Mo\n0.930928 0.040256 0.281809 Mo\n0.473185 0.035317 0.772229 H\n0.526815 0.964683 0.227771 H\n0.478228 0.198732 0.780821 H\n0.521772 0.801268 0.219179 H\n0.594344 0.969939 0.396626 H\n0.405656 0.030061 0.603374 H\n0.322484 0.071391 0.708223 H\n0.677516 0.928609 0.291777 H\n0.954453 0.645851 0.695581 H\n0.045547 0.354149 0.304419 H\n0.841647 0.486659 0.598214 H\n0.158353 0.513341 0.401786 H\n0.611157 0.280280 0.128680 H\n0.388843 0.719720 0.871320 H\n0.725549 0.206086 0.151441 H\n0.274451 0.793914 0.848559 H\n0.847562 0.581627 0.109264 H\n0.152438 0.418373 0.890736 H\n0.803768 0.697830 0.214384 H\n0.196232 0.302170 0.785616 H\n0.109638 0.316006 0.019776 H\n0.890362 0.683994 0.980224 H\n0.999183 0.391367 0.012675 H\n0.000817 0.608633 0.987325 H\n0.763736 0.300170 0.011708 H\n0.236264 0.699830 0.988292 H\n0.805541 0.180265 0.906579 H\n0.194459 0.819735 0.093421 H\n0.485895 0.432058 0.799362 H\n0.514105 0.567942 0.200638 H\n0.618181 0.474413 0.960429 H\n0.381819 0.525587 0.039571 H\n0.661942 0.545258 0.632520 H\n0.338058 0.454742 0.367480 H\n0.575962 0.379572 0.481780 H\n0.424038 0.620428 0.518220 H\n0.840882 0.120098 0.637325 H\n0.159118 0.879902 0.362675 H\n0.865668 0.212405 0.571602 H\n0.134332 0.787595 0.428398 H\n0.421331 0.084401 0.717390 N\n0.578669 0.915599 0.282610 N\n0.341994 0.273177 0.298612 O\n0.658006 0.726823 0.701388 O\n0.238667 0.959113 0.869542 O\n0.761333 0.040887 0.130458 O\n0.418170 0.271496 0.082847 O\n0.581830 0.728504 0.917153 O\n0.466494 0.072002 0.165666 O\n0.533506 0.927998 0.834334 O\n0.818569 0.010452 0.884886 O\n0.181431 0.989548 0.115114 O\n0.111791 0.131563 0.976061 O\n0.888209 0.868437 0.023939 O\n0.955852 0.838046 0.786582 O\n0.044148 0.161954 0.213418 O\n0.881102 0.972654 0.648015 O\n0.118898 0.027346 0.351985 O\n0.710038 0.661921 0.453527 O\n0.289962 0.338079 0.546473 O\n0.593089 0.880019 0.549345 O\n0.406911 0.119981 0.450655 O\n0.155054 0.104639 0.717523 O\n0.844946 0.895361 0.282477 O\n0.037274 0.792550 0.546542 O\n0.962726 0.207450 0.453458 O\n0.933856 0.539207 0.618358 O\n0.066144 0.460793 0.381642 O\n0.710158 0.294377 0.154243 O\n0.289842 0.705623 0.845757 O\n0.210683 0.409462 0.839756 O\n0.789317 0.590538 0.160244 O\n0.902681 0.591170 0.966902 O\n0.097319 0.408830 0.033098 O\n0.795532 0.277169 0.933271 O\n0.204468 0.722831 0.066729 O\n0.449371 0.607452 0.154686 O\n0.550629 0.392548 0.845314 O\n0.663848 0.443028 0.587222 O\n0.336152 0.556972 0.412778 O\n0.192751 0.811078 0.388552 O\n0.807249 0.188922 0.611448 O\n",
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"formula_full": "Na4 Te1 Mo6 H40 N2 O40",
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},
{
"id": "mp-695601",
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"structure_string": "Na7 Al12 Si12 H6 Cl1 O48\n1.0\n9.228429 0.000000 0.000000\n0.003880 9.382949 0.000000\n0.879838 0.044491 18.481528\nNa Al Si H Cl O\n7 12 12 6 1 48\ndirect\n0.729638 0.299238 0.863306 Na\n0.264632 0.297798 0.133895 Na\n0.732383 0.269082 0.362337 Na\n0.190124 0.754485 0.092111 Na\n0.101415 0.788970 0.580931 Na\n0.811303 0.758624 0.910323 Na\n0.891941 0.790000 0.410450 Na\n0.767682 0.012030 0.737766 Al\n0.761762 0.007131 0.231621 Al\n0.236350 0.006411 0.762009 Al\n0.230668 0.013008 0.262957 Al\n0.498481 0.265640 0.998749 Al\n0.506001 0.260104 0.493645 Al\n0.968944 0.500703 0.632428 Al\n0.979122 0.506778 0.123565 Al\n0.017289 0.505031 0.875864 Al\n0.005738 0.508881 0.372047 Al\n0.497275 0.754424 0.999378 Al\n0.490695 0.743765 0.490720 Al\n0.998901 0.262174 0.753892 Si\n0.992725 0.266323 0.249246 Si\n0.748135 0.507702 0.003995 Si\n0.748108 0.501585 0.499631 Si\n0.248146 0.505992 0.994632 Si\n0.253043 0.507045 0.492790 Si\n0.000639 0.756225 0.751128 Si\n0.001927 0.758529 0.245554 Si\n0.516137 0.007608 0.619792 Si\n0.489026 0.007396 0.880040 Si\n0.484644 0.010112 0.376902 Si\n0.507574 0.008524 0.116941 Si\n0.204069 0.446981 0.608316 H\n0.579044 0.776884 0.601065 H\n0.310213 0.902518 0.663839 H\n0.694925 0.927152 0.839477 H\n0.702058 0.932110 0.339484 H\n0.304907 0.927400 0.163638 H\n0.987493 0.969997 0.497833 Cl\n0.358096 0.994233 0.673031 O\n0.645852 0.012021 0.822039 O\n0.355947 0.014160 0.178175 O\n0.639931 0.003236 0.317730 O\n0.493767 0.157734 0.920723 O\n0.497885 0.166688 0.411076 O\n0.501216 0.132614 0.564142 O\n0.502847 0.160299 0.077574 O\n0.137158 0.158288 0.763028 O\n0.847118 0.174259 0.745321 O\n0.139578 0.170765 0.257039 O\n0.846193 0.169379 0.241325 O\n0.027541 0.361025 0.682834 O\n0.965609 0.356392 0.826550 O\n0.028652 0.362095 0.177388 O\n0.958414 0.359312 0.322403 O\n0.366435 0.382455 0.507677 O\n0.651152 0.371083 0.979377 O\n0.345410 0.369303 0.018574 O\n0.671746 0.349672 0.480636 O\n0.177372 0.477607 0.918170 O\n0.153062 0.484775 0.426300 O\n0.832471 0.490091 0.574242 O\n0.819592 0.479110 0.080468 O\n0.148698 0.505545 0.575359 O\n0.129552 0.528308 0.062506 O\n0.867085 0.534266 0.936435 O\n0.855484 0.549049 0.431005 O\n0.339254 0.656657 0.992831 O\n0.318537 0.669281 0.495268 O\n0.629317 0.630704 0.509517 O\n0.656309 0.658187 0.006726 O\n0.015319 0.664457 0.824354 O\n0.973936 0.665699 0.677081 O\n0.021518 0.664403 0.318353 O\n0.985653 0.669480 0.171471 O\n0.146989 0.853551 0.731373 O\n0.145859 0.861716 0.228801 O\n0.859014 0.861998 0.768611 O\n0.860449 0.862891 0.263525 O\n0.539582 0.867781 0.924202 O\n0.507606 0.841236 0.580539 O\n0.452608 0.871168 0.072683 O\n0.523636 0.876413 0.427513 O\n0.352261 0.985839 0.831335 O\n0.344006 0.987186 0.332080 O\n0.653209 0.993371 0.667485 O\n0.652121 0.984360 0.160128 O\n",
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"formula_full": "Na7 Al12 Si12 H6 Cl1 O48",
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{
"id": "mp-1196356",
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"structure_string": "Ni2 H48 C12 S12 N28 O12\n1.0\n0.000000 -9.624355 0.000000\n-11.544188 -4.812178 0.000000\n-0.851549 -4.812178 -12.883761\nNi H C S N O\n2 48 12 12 28 12\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.854078 0.030091 0.911553 H\n0.795723 0.469909 0.588447 H\n0.145922 0.969909 0.088447 H\n0.204277 0.530091 0.411553 H\n0.955202 0.128890 0.867758 H\n0.951850 0.371110 0.632242 H\n0.044798 0.871110 0.132242 H\n0.048150 0.628890 0.367758 H\n0.581246 0.098604 0.993833 H\n0.673683 0.401396 0.506167 H\n0.418754 0.901396 0.006167 H\n0.326317 0.598604 0.493833 H\n0.478187 0.249165 0.996281 H\n0.723633 0.250835 0.503719 H\n0.521813 0.750835 0.003719 H\n0.276367 0.749165 0.496281 H\n0.407627 0.397603 0.714341 H\n0.519571 0.102397 0.785659 H\n0.592373 0.602397 0.285659 H\n0.480429 0.897603 0.214341 H\n0.510777 0.406704 0.794802 H\n0.712282 0.093296 0.705198 H\n0.489223 0.593296 0.205198 H\n0.287718 0.906704 0.294802 H\n0.153086 0.404627 0.782591 H\n0.340304 0.095373 0.717409 H\n0.846914 0.595373 0.217409 H\n0.659696 0.904627 0.282591 H\n0.046155 0.440319 0.911755 H\n0.398229 0.059681 0.588245 H\n0.953845 0.559681 0.088245 H\n0.601771 0.940319 0.411755 H\n0.153338 0.780017 0.827793 H\n0.761149 0.719983 0.672207 H\n0.846662 0.219983 0.172207 H\n0.238851 0.280017 0.327793 H\n0.226217 0.705190 0.931167 H\n0.862574 0.794810 0.568833 H\n0.773783 0.294810 0.068833 H\n0.137426 0.205190 0.431167 H\n0.316788 0.785059 0.663844 H\n0.765691 0.714941 0.836156 H\n0.683212 0.214941 0.336156 H\n0.234309 0.285059 0.163844 H\n0.518671 0.702442 0.632421 H\n0.853535 0.797558 0.867579 H\n0.481329 0.297558 0.367579 H\n0.146465 0.202442 0.132421 H\n0.716043 0.203107 0.927732 C\n0.846883 0.296893 0.572268 C\n0.283957 0.796893 0.072268 C\n0.153117 0.703107 0.427732 C\n0.279309 0.424924 0.867229 C\n0.571462 0.075076 0.632771 C\n0.720691 0.575076 0.132771 C\n0.428538 0.924924 0.367229 C\n0.392757 0.695762 0.787676 C\n0.876195 0.804238 0.712324 C\n0.607243 0.304238 0.212324 C\n0.123805 0.195762 0.287676 C\n0.723679 0.341030 0.900513 S\n0.965222 0.158970 0.599487 S\n0.276321 0.658970 0.099487 S\n0.034778 0.841030 0.400513 S\n0.272636 0.448805 0.988055 S\n0.709496 0.051195 0.511945 S\n0.727364 0.551195 0.011945 S\n0.290504 0.948805 0.488055 S\n0.556292 0.609495 0.824784 S\n0.990572 0.890505 0.675216 S\n0.443708 0.390505 0.175216 S\n0.009428 0.109495 0.324784 S\n0.850840 0.113960 0.896152 N\n0.860952 0.386040 0.603848 N\n0.149160 0.886040 0.103848 N\n0.139048 0.613960 0.396152 N\n0.582287 0.181432 0.976953 N\n0.740672 0.318568 0.523047 N\n0.417713 0.818568 0.023047 N\n0.259328 0.681432 0.476953 N\n0.410863 0.404682 0.786412 N\n0.601957 0.095318 0.713588 N\n0.589137 0.595318 0.213588 N\n0.398043 0.904682 0.286412 N\n0.149158 0.424419 0.852694 N\n0.426272 0.075581 0.647306 N\n0.850842 0.575581 0.147306 N\n0.573728 0.924419 0.352694 N\n0.246418 0.728506 0.853729 N\n0.828653 0.771494 0.646271 N\n0.753582 0.271494 0.146271 N\n0.171347 0.228506 0.353729 N\n0.411932 0.733176 0.687620 N\n0.832729 0.766824 0.812380 N\n0.588068 0.266824 0.312380 N\n0.167271 0.233176 0.187620 N\n0.214166 0.121987 0.933580 N\n0.269733 0.378013 0.566420 N\n0.785834 0.878013 0.066420 N\n0.730267 0.621987 0.433580 N\n0.107202 0.144043 0.020599 O\n0.271844 0.355957 0.479401 O\n0.892798 0.855957 0.979401 O\n0.728156 0.644043 0.520599 O\n0.176579 0.134292 0.851668 O\n0.162538 0.365708 0.648332 O\n0.823421 0.865708 0.148332 O\n0.837462 0.634292 0.351668 O\n0.359006 0.086286 0.929419 O\n0.374711 0.413714 0.570581 O\n0.640994 0.913714 0.070581 O\n0.625289 0.586286 0.429419 O\n",
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},
{
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"structure_string": "Cd2 H24 C4 S4 N16 Cl4\n1.0\n8.891880 0.000000 0.000000\n0.000000 6.158545 0.000000\n-7.487082 0.000000 12.374870\nCd H C S N Cl\n2 24 4 4 16 4\ndirect\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.415722 0.402054 0.072664 H\n0.415722 0.097946 0.572664 H\n0.584278 0.597946 0.927336 H\n0.584278 0.902054 0.427336 H\n0.382256 0.197385 0.134592 H\n0.382256 0.302615 0.634592 H\n0.617744 0.802615 0.865408 H\n0.617744 0.697385 0.365408 H\n0.110466 0.387265 0.986498 H\n0.110466 0.112735 0.486498 H\n0.889534 0.612735 0.013502 H\n0.889534 0.887265 0.513502 H\n0.843928 0.017745 0.792905 H\n0.843928 0.482255 0.292905 H\n0.156072 0.982255 0.207095 H\n0.156072 0.517745 0.707095 H\n0.726305 0.291654 0.856566 H\n0.726305 0.208346 0.356566 H\n0.273695 0.708346 0.143434 H\n0.273695 0.791654 0.643434 H\n0.807788 0.417496 0.789331 H\n0.807788 0.082504 0.289331 H\n0.192212 0.582504 0.210669 H\n0.192212 0.917496 0.710669 H\n0.090521 0.097814 0.915092 C\n0.090521 0.402186 0.415092 C\n0.909479 0.902186 0.084908 C\n0.909479 0.597814 0.584908 C\n0.175464 0.858927 0.902874 S\n0.175464 0.641073 0.402874 S\n0.824536 0.141073 0.097126 S\n0.824536 0.358927 0.597126 S\n0.916160 0.130059 0.851992 N\n0.916160 0.369941 0.351992 N\n0.083840 0.869941 0.148008 N\n0.083840 0.630059 0.648008 N\n0.839380 0.326353 0.856589 N\n0.839380 0.173647 0.356589 N\n0.160620 0.673647 0.143411 N\n0.160620 0.826353 0.643411 N\n0.362280 0.247776 0.061160 N\n0.362280 0.252224 0.561160 N\n0.637720 0.752224 0.938840 N\n0.637720 0.747776 0.438840 N\n0.182178 0.258811 0.984872 N\n0.182178 0.241189 0.484872 N\n0.817822 0.741189 0.015128 N\n0.817822 0.758811 0.515128 N\n0.579017 0.704793 0.163914 Cl\n0.579017 0.795207 0.663914 Cl\n0.420983 0.295207 0.836086 Cl\n0.420983 0.204793 0.336086 Cl\n",
"nsites": 54,
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"elements": [
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"formula_full": "Cd2 H24 C4 S4 N16 Cl4",
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},
{
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"structure_string": "Na5 Li1 Co2 P2 C2 O14\n1.0\n0.175849 5.197586 -0.002130\n0.028071 -0.004599 6.652405\n8.862588 -0.046045 0.035946\nNa Li Co P C O\n5 1 2 2 2 14\ndirect\n0.767348 0.238910 0.082036 Na\n0.255897 0.493146 0.268805 Na\n0.745094 0.994310 0.732469 Na\n0.746689 0.508053 0.730958 Na\n0.225539 0.753800 0.918087 Na\n0.228705 0.020356 0.290989 Li\n0.222862 0.248645 0.650719 Co\n0.781334 0.755479 0.344933 Co\n0.717794 0.246858 0.412747 P\n0.295019 0.755617 0.579807 P\n0.709264 0.751583 0.061288 C\n0.279453 0.241996 0.943373 C\n0.296306 0.230630 0.088473 O\n0.937284 0.745672 0.118297 O\n0.511285 0.763118 0.154415 O\n0.825581 0.069516 0.315914 O\n0.774433 0.440510 0.317398 O\n0.163111 0.766168 0.425521 O\n0.418729 0.223270 0.436852 O\n0.593344 0.757572 0.553201 O\n0.846661 0.253363 0.567677 O\n0.219329 0.562659 0.672301 O\n0.216336 0.935945 0.683046 O\n0.484205 0.246829 0.854573 O\n0.056428 0.249268 0.879333 O\n0.681975 0.746722 0.916793 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.9783683633964806,
"density_atomic": 0.08483277667010578,
"volume": 306.4853116986579,
"volume_molar": 7.098837261237664,
"formula_full": "Na5 Li1 Co2 P2 C2 O14",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -179.53477652,
"energy_per_atom": -6.905183712307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.64077652,
"band_gap": 2.4040000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.666000Z",
"spacegroup": 1
},
{
"id": "mp-1222576",
"created_at": "2022-09-04T14:45:25.120835Z",
"structure_string": "Mn3 Al4 Fe1 P4 H16 O28\n1.0\n5.338819 3.869620 0.000000\n-5.338819 3.869620 0.000000\n0.000000 0.058750 13.051754\nMn Al Fe P H O\n3 4 1 4 16 28\ndirect\n0.359382 0.640618 0.000000 Mn\n0.874810 0.125190 0.000000 Mn\n0.624127 0.375873 0.500000 Mn\n0.012189 0.035809 0.259008 Al\n0.533689 0.506857 0.242121 Al\n0.964191 0.987811 0.740992 Al\n0.493143 0.466311 0.757879 Al\n0.137550 0.862450 0.500000 Fe\n0.137304 0.374535 0.582757 P\n0.869537 0.639546 0.918243 P\n0.360454 0.130463 0.081757 P\n0.625465 0.862696 0.417243 P\n0.147533 0.754950 0.677294 H\n0.264464 0.664048 0.816136 H\n0.740395 0.162011 0.176197 H\n0.684726 0.249127 0.325338 H\n0.837989 0.259605 0.823803 H\n0.750873 0.315274 0.674662 H\n0.245050 0.852467 0.322706 H\n0.335952 0.735536 0.183864 H\n0.212112 0.292479 0.398010 H\n0.900186 0.589301 0.172126 H\n0.283077 0.214570 0.896101 H\n0.567315 0.854592 0.691616 H\n0.785430 0.716923 0.103899 H\n0.145408 0.432685 0.308384 H\n0.707521 0.787888 0.601990 H\n0.410699 0.099814 0.827874 H\n0.128453 0.888119 0.653352 O\n0.394032 0.639306 0.841261 O\n0.875253 0.136366 0.159610 O\n0.647045 0.378946 0.339970 O\n0.863634 0.124747 0.840390 O\n0.621054 0.352955 0.660030 O\n0.111881 0.871547 0.346648 O\n0.360694 0.605968 0.158739 O\n0.009012 0.799034 0.839042 O\n0.304375 0.511997 0.658807 O\n0.797289 0.030124 0.353006 O\n0.532504 0.301898 0.142693 O\n0.969876 0.202711 0.646994 O\n0.698102 0.467496 0.857307 O\n0.200966 0.990988 0.160958 O\n0.488003 0.695625 0.341193 O\n0.488502 0.977170 0.474249 O\n0.470239 0.994691 0.020526 O\n0.005309 0.529761 0.979474 O\n0.022830 0.511498 0.525751 O\n0.191515 0.306182 0.316634 O\n0.805978 0.677818 0.180766 O\n0.322182 0.194022 0.819234 O\n0.693818 0.808485 0.683366 O\n0.252095 0.265855 0.504383 O\n0.761135 0.760493 0.993513 O\n0.239507 0.238865 0.006487 O\n0.734145 0.747905 0.495617 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Mn",
"Al",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Al-Fe-H-Mn-O-P",
"density": 2.822357957602803,
"density_atomic": 0.10384261959064478,
"volume": 539.27761280249,
"volume_molar": 5.799295880381024,
"formula_full": "Mn3 Al4 Fe1 P4 H16 O28",
"formula_reduced": "Mn3Al4FeP4(H4O7)4",
"formula_anonymous": "AB3C4D4E16F28",
"energy": -384.26600072,
"energy_per_atom": -6.86189287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.77000072,
"band_gap": 3.619,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.9982553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.980000Z",
"spacegroup": 5
}
]
}