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{
"id": "mp-1200476",
"created_at": "2022-09-04T14:46:01.538932Z",
"structure_string": "Ag2 H28 C6 S6 N12 Cl2 O2\n1.0\n6.263995 0.000000 0.000000\n-2.099613 9.911528 0.000000\n-0.371404 -2.191343 11.121255\nAg H C S N Cl O\n2 28 6 6 12 2 2\ndirect\n0.372493 0.464932 0.613918 Ag\n0.627507 0.535068 0.386082 Ag\n0.822771 0.164015 0.570464 H\n0.177229 0.835985 0.429536 H\n0.680267 0.291646 0.625003 H\n0.319733 0.708354 0.374997 H\n0.728853 0.037194 0.368419 H\n0.271147 0.962806 0.631581 H\n0.505739 0.068395 0.287818 H\n0.494261 0.931605 0.712182 H\n0.981044 0.267674 0.876444 H\n0.018956 0.732326 0.123556 H\n0.088133 0.414730 0.819280 H\n0.911867 0.585270 0.180720 H\n0.200818 0.126208 0.918279 H\n0.799182 0.873792 0.081721 H\n0.475898 0.154912 0.884350 H\n0.524102 0.845088 0.115650 H\n0.018831 0.845998 0.902226 H\n0.981169 0.154002 0.097774 H\n0.843212 0.765043 0.774297 H\n0.156788 0.234957 0.225703 H\n0.337516 0.775899 0.935435 H\n0.662484 0.224101 0.064565 H\n0.395423 0.630944 0.841950 H\n0.604577 0.369056 0.158050 H\n0.943142 0.041996 0.712949 H\n0.056858 0.958004 0.287051 H\n0.892122 0.938398 0.592453 H\n0.107878 0.061602 0.407547 H\n0.580798 0.190210 0.453880 C\n0.419202 0.809790 0.546120 C\n0.311957 0.304730 0.855686 C\n0.688043 0.695270 0.144314 C\n0.111458 0.683843 0.793589 C\n0.888542 0.316157 0.206411 C\n0.375614 0.277574 0.433326 S\n0.624386 0.722426 0.566674 S\n0.536456 0.408763 0.810887 S\n0.463544 0.591237 0.189113 S\n0.034457 0.556765 0.668200 S\n0.965543 0.443235 0.331800 S\n0.711585 0.221568 0.554525 N\n0.288415 0.778432 0.445475 N\n0.603759 0.088327 0.365334 N\n0.396241 0.911673 0.634666 N\n0.115572 0.337405 0.860261 N\n0.884428 0.662595 0.139739 N\n0.332869 0.188598 0.892033 N\n0.667131 0.811402 0.107967 N\n0.977273 0.768384 0.828888 N\n0.022727 0.231616 0.171112 N\n0.301445 0.702587 0.858875 N\n0.698555 0.297413 0.141125 N\n0.228758 0.946700 0.104918 Cl\n0.771242 0.053300 0.895082 Cl\n0.985742 0.028424 0.629266 O\n0.014258 0.971576 0.370734 O\n",
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"formula_full": "Ag2 H28 C6 S6 N12 Cl2 O2",
"formula_reduced": "AgH14C3S3N6ClO",
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:37:11.524000Z",
"spacegroup": 2
},
{
"id": "mp-696989",
"created_at": "2022-09-04T14:46:12.036005Z",
"structure_string": "Na2 P2 H10 C4 S2 N6 O8\n1.0\n5.925777 0.000000 0.000000\n-1.589539 6.861909 0.000000\n-1.564707 -0.389638 10.092970\nNa P H C S N O\n2 2 10 4 2 6 8\ndirect\n0.479427 0.672304 0.200660 Na\n0.520573 0.327696 0.799340 Na\n0.967252 0.244858 0.223738 P\n0.032748 0.755142 0.776262 P\n0.996233 0.918499 0.182556 H\n0.003767 0.081501 0.817444 H\n0.911280 0.418375 0.408440 H\n0.088720 0.581625 0.591560 H\n0.560827 0.864077 0.475841 H\n0.439173 0.135923 0.524159 H\n0.915968 0.592406 0.135800 H\n0.084032 0.407594 0.864200 H\n0.832942 0.677829 0.003877 H\n0.167058 0.322171 0.996123 H\n0.236454 0.012212 0.348058 C\n0.763546 0.987788 0.651942 C\n0.181256 0.289012 0.480839 C\n0.818744 0.710988 0.519161 C\n0.640230 0.179298 0.140223 S\n0.359770 0.820702 0.859777 S\n0.069258 0.037714 0.248110 N\n0.930742 0.962286 0.751890 N\n0.000832 0.313743 0.388017 N\n0.999168 0.686257 0.611983 N\n0.299296 0.149211 0.452028 N\n0.700704 0.850789 0.547972 N\n0.139407 0.398090 0.160768 O\n0.860593 0.601910 0.839232 O\n0.330215 0.868368 0.350872 O\n0.669785 0.131632 0.649128 O\n0.758868 0.617924 0.409835 O\n0.241132 0.382076 0.590165 O\n0.834048 0.692981 0.100811 O\n0.165952 0.307019 0.899189 O\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.08284564363438493,
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"formula_full": "Na2 P2 H10 C4 S2 N6 O8",
"formula_reduced": "NaPH5C2SN3O4",
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"energy": -220.25019062,
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"updated_at": "2021-11-28T01:37:24.876000Z",
"spacegroup": 2
},
{
"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",
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"volume": 1671.9969840326453,
"volume_molar": 9.681731911673138,
"formula_full": "Cd4 As8 C16 S4 N16 O8 F48",
"formula_reduced": "CdAs2C4SN4(OF6)2",
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"energy": -621.83523399,
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"spacegroup": 62
},
{
"id": "mp-1195233",
"created_at": "2022-09-04T14:42:51.771586Z",
"structure_string": "Al2 Zn2 B10 H40 C10 N10 O20\n1.0\n7.554322 0.000000 0.000000\n3.480402 8.631423 0.000000\n3.237633 1.930985 13.455069\nAl Zn B H C N O\n2 2 10 40 10 10 20\ndirect\n0.236437 0.554547 0.951024 Al\n0.332197 0.111696 0.448696 Al\n0.649371 0.513843 0.565051 Zn\n0.625015 0.947500 0.088700 Zn\n0.004783 0.373458 0.908667 B\n0.678539 0.395868 0.894374 B\n0.963335 0.174847 0.825092 B\n0.116139 0.880465 0.825673 B\n0.159155 0.057894 0.670239 B\n0.167518 0.582515 0.173640 B\n0.215338 0.444967 0.341761 B\n0.061425 0.740589 0.316979 B\n0.106280 0.964365 0.372365 B\n0.778274 0.955575 0.397160 B\n0.700264 0.651183 0.745225 H\n0.747934 0.823263 0.683402 H\n0.992686 0.687689 0.556883 H\n0.037175 0.575466 0.674641 H\n0.327665 0.349396 0.615215 H\n0.344802 0.265871 0.740786 H\n0.702873 0.155564 0.696381 H\n0.590867 0.094516 0.620317 H\n0.677385 0.418465 0.347239 H\n0.829854 0.524980 0.345019 H\n0.752296 0.574160 0.183217 H\n0.500972 0.611715 0.226489 H\n0.952945 0.181260 0.085249 H\n0.926078 0.057580 0.198569 H\n0.642693 0.276465 0.219128 H\n0.622162 0.318256 0.092120 H\n0.568618 0.736520 0.885387 H\n0.401857 0.817565 0.987945 H\n0.402679 0.027058 0.840131 H\n0.654913 0.982273 0.836583 H\n0.592644 0.826201 0.553461 H\n0.452120 0.782749 0.654944 H\n0.972809 0.377375 0.631730 H\n0.021719 0.465897 0.516901 H\n0.508238 0.432584 0.751238 H\n0.324664 0.547348 0.697684 H\n0.687904 0.250037 0.486042 H\n0.865952 0.207229 0.544173 H\n0.414612 0.611297 0.430191 H\n0.542787 0.724001 0.418431 H\n0.683835 0.815115 0.266254 H\n0.452429 0.846281 0.265389 H\n0.977892 0.879658 0.109326 H\n0.936577 0.999505 0.002217 H\n0.382749 0.229178 0.155138 H\n0.477667 0.106426 0.245155 H\n0.820086 0.769906 0.951148 H\n0.718177 0.656238 0.030025 H\n0.332595 0.141130 0.977261 H\n0.535159 0.173912 0.929784 H\n0.738516 0.713106 0.671491 C\n0.937114 0.615123 0.620676 C\n0.420119 0.315502 0.672265 C\n0.614730 0.195394 0.637169 C\n0.681485 0.536954 0.341078 C\n0.629899 0.627309 0.239792 C\n0.865822 0.110448 0.129804 C\n0.655855 0.222585 0.153802 C\n0.537699 0.818511 0.937931 C\n0.517772 0.983059 0.885660 C\n0.587336 0.740385 0.612957 N\n0.929081 0.480796 0.583517 N\n0.452256 0.456418 0.686860 N\n0.720542 0.267054 0.548902 N\n0.552459 0.608925 0.428497 N\n0.591531 0.797271 0.229269 N\n0.884270 0.982146 0.077556 N\n0.509758 0.144903 0.171071 N\n0.693117 0.769968 0.997925 N\n0.479120 0.086114 0.961024 N\n0.121083 0.432121 0.935495 O\n0.802407 0.452255 0.924248 O\n0.485470 0.469684 0.912001 O\n0.077130 0.235627 0.868707 O\n0.754236 0.266691 0.844830 O\n0.030633 0.183604 0.715769 O\n0.992891 0.009318 0.869610 O\n0.151685 0.733713 0.874502 O\n0.202684 0.905417 0.725021 O\n0.243892 0.076092 0.574884 O\n0.189135 0.577327 0.076113 O\n0.231971 0.442976 0.239669 O\n0.276824 0.311467 0.404843 O\n0.081381 0.722178 0.212114 O\n0.135093 0.586270 0.378555 O\n0.175089 0.835947 0.323277 O\n0.851404 0.818658 0.355665 O\n0.231135 0.028607 0.384376 O\n0.905665 0.027415 0.407574 O\n0.586051 0.020310 0.430170 O\n",
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"elements": [
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"formula_full": "Al2 Zn2 B10 H40 C10 N10 O20",
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"energy": -600.6539572500001,
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},
{
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"elements": [
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"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
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"updated_at": "2021-11-28T01:35:53.092000Z",
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},
{
"id": "mp-1198405",
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},
{
"id": "mp-1203926",
"created_at": "2022-09-04T14:43:15.720117Z",
"structure_string": "H26 Ru2 C12 S2 N8 O16 F18\n1.0\n14.076307 4.823498 0.000000\n-14.076307 4.823498 0.000000\n0.000000 1.688395 6.966253\nH Ru C S N O F\n26 2 12 2 8 16 18\ndirect\n0.025077 0.251234 0.642133 H\n0.251234 0.025077 0.142133 H\n0.382978 0.699411 0.358600 H\n0.699411 0.382978 0.858600 H\n0.323338 0.703665 0.560320 H\n0.703665 0.323338 0.060320 H\n0.261863 0.552226 0.542896 H\n0.552226 0.261863 0.042896 H\n0.277721 0.471894 0.816985 H\n0.471894 0.277721 0.316985 H\n0.377181 0.576570 0.973913 H\n0.576570 0.377181 0.473913 H\n0.421946 0.522652 0.849143 H\n0.522652 0.421946 0.349143 H\n0.803287 0.920733 0.695825 H\n0.920733 0.803287 0.195825 H\n0.672775 0.788237 0.891699 H\n0.788237 0.672775 0.391699 H\n0.734403 0.942695 0.842834 H\n0.942695 0.734403 0.342834 H\n0.656021 0.012248 0.463043 H\n0.012248 0.656021 0.963043 H\n0.674967 0.957711 0.288573 H\n0.957711 0.674967 0.788573 H\n0.791699 0.045116 0.435016 H\n0.045116 0.791699 0.935016 H\n0.534610 0.759898 0.626628 Ru\n0.759898 0.534610 0.126628 Ru\n0.449702 0.912950 0.018924 C\n0.912950 0.449702 0.518924 C\n0.977392 0.353646 0.035439 C\n0.353646 0.977392 0.535439 C\n0.101305 0.177056 0.269452 C\n0.177056 0.101305 0.769452 C\n0.467673 0.828146 0.960465 C\n0.828146 0.467673 0.460465 C\n0.940800 0.255056 0.899241 C\n0.255056 0.940800 0.399241 C\n0.124345 0.269005 0.403646 C\n0.269005 0.124345 0.903646 C\n0.589294 0.697208 0.444108 S\n0.697208 0.589294 0.944108 S\n0.354221 0.667352 0.506689 N\n0.667352 0.354221 0.006689 N\n0.384040 0.557487 0.842011 N\n0.557487 0.384040 0.342011 N\n0.705949 0.863861 0.782397 N\n0.863861 0.705949 0.282397 N\n0.681769 0.968041 0.428197 N\n0.968041 0.681769 0.928197 N\n0.556011 0.575441 0.506745 O\n0.575441 0.556011 0.006745 O\n0.674719 0.781424 0.245647 O\n0.781424 0.674719 0.745647 O\n0.493601 0.844406 0.778457 O\n0.844406 0.493601 0.278457 O\n0.452065 0.753458 0.089656 O\n0.753458 0.452065 0.589656 O\n0.812793 0.119444 0.938171 O\n0.119444 0.812793 0.438171 O\n0.053491 0.329145 0.761923 O\n0.329145 0.053491 0.261923 O\n0.244121 0.405287 0.372562 O\n0.405287 0.244121 0.872562 O\n0.003449 0.183669 0.537503 O\n0.183669 0.003449 0.037503 O\n0.481089 0.946162 0.194300 F\n0.946162 0.481089 0.694300 F\n0.539616 0.043394 0.891249 F\n0.043394 0.539616 0.391249 F\n0.303924 0.823597 0.032560 F\n0.823597 0.303924 0.532560 F\n0.099535 0.502885 0.952296 F\n0.502885 0.099535 0.452296 F\n0.859733 0.315733 0.094257 F\n0.315733 0.859733 0.594257 F\n0.007629 0.333325 0.197062 F\n0.333325 0.007629 0.697062 F\n0.038847 0.165074 0.125586 F\n0.165074 0.038847 0.625586 F\n0.233806 0.245448 0.186842 F\n0.245448 0.233806 0.686842 F\n0.007815 0.034633 0.363338 F\n0.034633 0.007815 0.863338 F\n",
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"formula_full": "H26 Ru2 C12 S2 N8 O16 F18",
"formula_reduced": "H13RuC6SN4O8F9",
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},
{
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"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
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},
{
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],
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"updated_at": "2021-11-28T01:35:17.223000Z",
"spacegroup": 15
},
{
"id": "mp-1235697",
"created_at": "2022-09-04T14:41:06.203204Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.930141 0.000000 0.000000\n0.000000 4.018228 -0.155219\n0.000000 -0.505945 13.071762\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.563500 0.779349 Ba\n0.500000 0.414257 0.243859 Sr\n0.500000 0.881053 0.089296 Li\n0.500000 0.495106 0.502717 Nd\n0.000000 0.199706 0.994435 Tl\n0.000000 0.024757 0.619496 Cu\n0.000000 0.959560 0.377294 Cu\n0.500000 0.023289 0.614126 O\n0.000000 0.524321 0.617103 O\n0.500000 0.957695 0.374274 O\n0.000000 0.460151 0.377782 O\n0.000000 0.066347 0.830739 O\n0.000000 0.986141 0.149365 O\n0.500000 0.441786 0.034334 O\n",
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],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
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"volume_molar": 8.866452515712288,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
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"updated_at": "2021-11-28T01:35:11.213000Z",
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}
]
}