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{
"id": "mp-1217856",
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"structure_string": "Tb2 Ag2 H36 C40 N12 O24\n1.0\n6.918125 -0.230203 1.534442\n1.269402 11.946905 2.136113\n0.173049 -0.122399 14.650359\nTb Ag H C N O\n2 2 36 40 12 24\ndirect\n0.164739 0.019578 0.195421 Tb\n0.835261 0.980422 0.804579 Tb\n0.263054 0.422537 0.509128 Ag\n0.736946 0.577463 0.490872 Ag\n0.135572 0.853998 0.059984 H\n0.864428 0.146002 0.940017 H\n0.128636 0.390524 0.752121 H\n0.871364 0.609476 0.247879 H\n0.820854 0.170316 0.107551 H\n0.179146 0.829684 0.892449 H\n0.844233 0.288730 0.580032 H\n0.155767 0.711270 0.419968 H\n0.584504 0.931285 0.150625 H\n0.415496 0.068715 0.849375 H\n0.709329 0.094014 0.196956 H\n0.290671 0.905986 0.803044 H\n0.145397 0.061571 0.534456 H\n0.854603 0.938429 0.465544 H\n0.553095 0.924310 0.049467 H\n0.446905 0.075690 0.950533 H\n0.176578 0.435960 0.153107 H\n0.823422 0.564040 0.846893 H\n0.308851 0.640861 0.880025 H\n0.691149 0.359139 0.119975 H\n0.308141 0.284165 0.899755 H\n0.691859 0.715835 0.100245 H\n0.413855 0.809155 0.244251 H\n0.586145 0.190845 0.755749 H\n0.570797 0.230098 0.613562 H\n0.429203 0.769902 0.386438 H\n0.893669 0.276977 0.287788 H\n0.106331 0.723023 0.712212 H\n0.645760 0.171668 0.324212 H\n0.354240 0.828332 0.675788 H\n0.241129 0.761018 0.213264 H\n0.758871 0.238982 0.786736 H\n0.629650 0.559552 0.738485 H\n0.370350 0.440448 0.261515 H\n0.935564 0.903326 0.117048 H\n0.064436 0.096674 0.882952 H\n0.314843 0.074269 0.345050 C\n0.685157 0.925731 0.654950 C\n0.289667 0.358310 0.933943 C\n0.710333 0.641690 0.066057 C\n0.241955 0.348643 0.032569 C\n0.758045 0.651357 0.967431 C\n0.262301 0.432529 0.724500 C\n0.737699 0.567471 0.275500 C\n0.216370 0.444809 0.076086 C\n0.783630 0.555191 0.923914 C\n0.240200 0.550703 0.022049 C\n0.759800 0.449297 0.977951 C\n0.386092 0.115799 0.421190 C\n0.613908 0.884201 0.578810 C\n0.290344 0.559304 0.923171 C\n0.709656 0.440696 0.076829 C\n0.213107 0.656526 0.067110 C\n0.786893 0.343474 0.932890 C\n0.915633 0.297620 0.353600 C\n0.084367 0.702380 0.646400 C\n0.280206 0.103496 0.515195 C\n0.719794 0.896504 0.484805 C\n0.516920 0.521146 0.718316 C\n0.483080 0.478854 0.281684 C\n0.313863 0.463478 0.880768 C\n0.686137 0.536522 0.119232 C\n0.562268 0.166612 0.396756 C\n0.437732 0.833388 0.603244 C\n0.889938 0.303416 0.503274 C\n0.110062 0.696584 0.496726 C\n0.627296 0.209140 0.465634 C\n0.372704 0.790860 0.534366 C\n0.220788 0.234603 0.089499 C\n0.779212 0.765397 0.910501 C\n0.349754 0.143004 0.585073 C\n0.650246 0.856996 0.414927 C\n0.520768 0.198387 0.559001 C\n0.479232 0.801613 0.440999 C\n0.248536 0.123379 0.689003 C\n0.751464 0.876621 0.310997 C\n0.350642 0.455538 0.634663 N\n0.649358 0.544462 0.365337 N\n0.060387 0.353058 0.359807 N\n0.939613 0.646941 0.640193 N\n0.512202 0.511528 0.630607 N\n0.487798 0.488472 0.369393 N\n0.362202 0.472735 0.779540 N\n0.637798 0.527265 0.220460 N\n0.802757 0.265339 0.441805 N\n0.197243 0.734661 0.558195 N\n0.043202 0.356351 0.454968 N\n0.956798 0.643649 0.545032 N\n0.136279 0.056868 0.357883 O\n0.863721 0.943132 0.642117 O\n0.247318 0.148849 0.046530 O\n0.752682 0.851151 0.953470 O\n0.100574 0.066873 0.708158 O\n0.899426 0.933127 0.291842 O\n0.271781 0.814776 0.251641 O\n0.728219 0.185224 0.748359 O\n0.835086 0.125847 0.168883 O\n0.164914 0.874153 0.831117 O\n0.316765 0.161721 0.749746 O\n0.683235 0.838279 0.250254 O\n0.434383 0.057721 0.267467 O\n0.565617 0.942279 0.732533 O\n0.193268 0.647112 0.156319 O\n0.806732 0.352888 0.843681 O\n0.174662 0.224218 0.179403 O\n0.825338 0.775782 0.820597 O\n0.213257 0.748715 0.010463 O\n0.786743 0.251285 0.989537 O\n0.070284 0.921010 0.091509 O\n0.929716 0.078990 0.908491 O\n0.501296 0.961889 0.105368 O\n0.498704 0.038111 0.894632 O\n",
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"elements": [
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],
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"density": 2.1927522256896346,
"density_atomic": 0.09559528586495174,
"volume": 1213.448957764237,
"volume_molar": 6.29962105925132,
"formula_full": "Tb2 Ag2 H36 C40 N12 O24",
"formula_reduced": "TbAgH18C20(NO2)6",
"formula_anonymous": "ABC6D12E18F20",
"energy": -803.04144873,
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"updated_at": "2021-11-28T01:35:50.755000Z",
"spacegroup": 2
},
{
"id": "mp-1235564",
"created_at": "2022-09-04T14:42:38.674427Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.272508 3.155175 -1.866010\n4.320021 -3.326733 -2.053695\n0.137900 -0.226573 -8.088436\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.581635 0.445872 0.485090 K\n0.031215 0.545627 0.630385 Li\n0.001957 0.493105 0.988661 Ni\n0.502042 0.008802 0.997638 Ni\n0.626448 0.717215 0.805740 H\n0.311090 0.306567 0.224087 H\n0.467415 0.478328 0.030219 H\n0.931718 0.920509 0.264178 Se\n0.100067 0.043215 0.738020 Se\n0.794983 0.801347 0.483454 O\n0.175245 0.240379 0.519973 O\n0.257365 0.821074 0.235548 O\n0.825262 0.241714 0.214023 O\n0.765683 0.169701 0.784064 O\n0.153683 0.719539 0.735323 O\n0.630070 0.663275 0.934940 O\n0.346956 0.348880 0.089835 O\n0.830192 0.808743 0.139684 O\n0.193308 0.216728 0.863471 O\n",
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"elements": [
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"density_atomic": 0.08508636333465633,
"volume": 223.30252763619004,
"volume_molar": 7.077680281520665,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
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},
{
"id": "mp-1195775",
"created_at": "2022-09-04T14:42:39.439139Z",
"structure_string": "B4 P4 H16 N4 O16 F4\n1.0\n7.707613 0.000000 0.000000\n0.000000 7.707613 0.000000\n0.000000 0.000000 7.707613\nB P H N O F\n4 4 16 4 16 4\ndirect\n0.134334 0.634334 0.865666 B\n0.634334 0.865666 0.134334 B\n0.865666 0.134334 0.634334 B\n0.365666 0.365666 0.365666 B\n0.901507 0.901507 0.901507 P\n0.098493 0.401507 0.598493 P\n0.401507 0.598493 0.098493 P\n0.598493 0.098493 0.401507 P\n0.083716 0.749753 0.394418 H\n0.605582 0.583716 0.750247 H\n0.249753 0.105582 0.916284 H\n0.583716 0.750247 0.605582 H\n0.105582 0.916284 0.249753 H\n0.749753 0.394418 0.083716 H\n0.916284 0.249753 0.105582 H\n0.394418 0.083716 0.749753 H\n0.750247 0.605582 0.583716 H\n0.416284 0.250247 0.894418 H\n0.894418 0.416284 0.250247 H\n0.250247 0.894418 0.416284 H\n0.045296 0.954704 0.454704 H\n0.545296 0.545296 0.545296 H\n0.454704 0.045296 0.954704 H\n0.954704 0.454704 0.045296 H\n0.122192 0.877808 0.377808 N\n0.622192 0.622192 0.622192 N\n0.377808 0.122192 0.877808 N\n0.877808 0.377808 0.122192 N\n0.959092 0.707066 0.889101 O\n0.110899 0.459092 0.792934 O\n0.207066 0.610899 0.040908 O\n0.459092 0.792934 0.110899 O\n0.610899 0.040908 0.207066 O\n0.707066 0.889101 0.959092 O\n0.040908 0.207066 0.610899 O\n0.889101 0.959092 0.707066 O\n0.792934 0.110899 0.459092 O\n0.540908 0.292934 0.389101 O\n0.389101 0.540908 0.292934 O\n0.292934 0.389101 0.540908 O\n0.014721 0.014721 0.014721 O\n0.985279 0.514721 0.485279 O\n0.514721 0.485279 0.985279 O\n0.485279 0.985279 0.514721 O\n0.240270 0.740270 0.759730 F\n0.740270 0.759730 0.240270 F\n0.759730 0.240270 0.740270 F\n0.259730 0.259730 0.259730 F\n",
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},
{
"id": "mp-1173142",
"created_at": "2022-09-04T14:42:41.794435Z",
"structure_string": "Sr2 Yb2 Al4 Si4 N10 O4\n1.0\n6.048015 0.007541 -0.014269\n-3.017776 5.359178 0.045012\n-0.021840 0.040720 10.039617\nSr Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.342715 0.665351 0.230431 Sr\n0.678426 0.358197 0.755722 Sr\n0.328656 0.659388 0.873191 Yb\n0.659506 0.330135 0.374432 Yb\n0.167021 0.835590 0.558197 Al\n0.169400 0.338676 0.558709 Al\n0.674266 0.833358 0.559556 Al\n0.833495 0.663427 0.063468 Al\n0.007464 0.011236 0.800657 Si\n0.999722 0.000003 0.297066 Si\n0.339595 0.162771 0.061347 Si\n0.830059 0.174837 0.060321 Si\n0.124690 0.825611 0.741320 N\n0.007907 0.010743 0.475530 N\n0.148784 0.304024 0.739729 N\n0.299516 0.145957 0.230707 N\n0.705204 0.815096 0.743546 N\n0.811384 0.701625 0.243350 N\n0.517922 0.032705 0.004955 N\n0.994613 0.485996 0.026989 N\n0.828395 0.133320 0.232239 N\n0.009472 0.015443 0.986438 N\n0.031081 0.522282 0.498572 O\n0.497759 0.988377 0.519549 O\n0.493336 0.517122 0.506145 O\n0.499613 0.468727 0.011955 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Al-N-O-Si-Sr-Yb",
"density": 4.822391558851635,
"density_atomic": 0.07984634282467283,
"volume": 325.62543355418273,
"volume_molar": 7.5421622919204445,
"formula_full": "Sr2 Yb2 Al4 Si4 N10 O4",
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"energy": -194.98708259,
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},
{
"id": "mp-1215040",
"created_at": "2022-09-04T14:42:42.449234Z",
"structure_string": "Cd2 Re4 C8 S8 N16 O16\n1.0\n14.005509 0.000000 0.000000\n0.000000 7.140604 0.000000\n0.000000 4.916911 12.103932\nCd Re C S N O\n2 4 8 8 16 16\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.474978 0.596020 0.788486 Re\n0.525022 0.403980 0.211514 Re\n0.974978 0.403980 0.711514 Re\n0.025022 0.596020 0.288486 Re\n0.261045 0.882166 0.037474 C\n0.738955 0.117834 0.962526 C\n0.761045 0.117834 0.462526 C\n0.238955 0.882166 0.537474 C\n0.366889 0.439540 0.508581 C\n0.633111 0.560460 0.491419 C\n0.866889 0.560460 0.991419 C\n0.133111 0.439540 0.008581 C\n0.900420 0.847026 0.788081 S\n0.099580 0.152974 0.211919 S\n0.400420 0.152974 0.711919 S\n0.599580 0.847026 0.288081 S\n0.661357 0.008647 0.636220 S\n0.338643 0.991353 0.363780 S\n0.161357 0.991353 0.863780 S\n0.838643 0.008647 0.136220 S\n0.232297 0.803261 0.634291 N\n0.767703 0.196739 0.365709 N\n0.732297 0.196739 0.865709 N\n0.267703 0.803261 0.134291 N\n0.259044 0.962963 0.928541 N\n0.740956 0.037037 0.071459 N\n0.759044 0.037037 0.571459 N\n0.240956 0.962963 0.428541 N\n0.149850 0.589153 0.930822 N\n0.850150 0.410847 0.069178 N\n0.649850 0.410847 0.569178 N\n0.350150 0.589153 0.430822 N\n0.385278 0.268427 0.585173 N\n0.614722 0.731573 0.414827 N\n0.885278 0.731573 0.914827 N\n0.114722 0.268427 0.085173 N\n0.360226 0.526870 0.838714 O\n0.639774 0.473130 0.161286 O\n0.860226 0.473130 0.661286 O\n0.139774 0.526870 0.338714 O\n0.472505 0.725987 0.639234 O\n0.527495 0.274013 0.360766 O\n0.972505 0.274013 0.860766 O\n0.027495 0.725987 0.139234 O\n0.042997 0.621944 0.679353 O\n0.957003 0.378056 0.320647 O\n0.542997 0.378056 0.820647 O\n0.457003 0.621944 0.179353 O\n0.024452 0.246618 0.650801 O\n0.975548 0.753382 0.349199 O\n0.524452 0.753382 0.849199 O\n0.475548 0.246618 0.150801 O\n",
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"formula_full": "Cd2 Re4 C8 S8 N16 O16",
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},
{
"id": "mp-1197279",
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},
{
"id": "mp-1236222",
"created_at": "2022-09-04T14:42:43.510791Z",
"structure_string": "Li1 Cu2 B2 H8 Cl2 O8\n1.0\n-0.000007 -0.000023 5.397956\n6.418644 0.000215 -0.000007\n0.000216 6.418310 -0.000019\nLi Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000100 0.000001 0.000006 Li\n0.635118 0.000002 0.500003 Cu\n0.365153 0.499999 0.999996 Cu\n0.500110 0.500001 0.499999 B\n0.499873 0.000000 0.000001 B\n0.759659 0.647552 0.323550 H\n0.759656 0.352451 0.676453 H\n0.316140 0.169564 0.777483 H\n0.316150 0.830429 0.222516 H\n0.240377 0.323536 0.352617 H\n0.240380 0.676464 0.647375 H\n0.683877 0.777709 0.830269 H\n0.683871 0.222293 0.169736 H\n0.149327 0.999999 0.499999 Cl\n0.850731 0.499997 0.999999 Cl\n0.664972 0.069379 0.172164 O\n0.664975 0.930623 0.827842 O\n0.343621 0.555161 0.681820 O\n0.343619 0.444839 0.318173 O\n0.334796 0.172245 0.930439 O\n0.334794 0.827754 0.069559 O\n0.656349 0.681765 0.444886 O\n0.656352 0.318238 0.555112 O\n",
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{
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"structure_string": "Ba2 Yb2 Al4 Si2 N10 O4\n1.0\n5.739763 3.159573 0.000000\n-5.739763 3.159573 0.000000\n0.000000 1.616534 8.774737\nBa Yb Al Si N O\n2 2 4 2 10 4\ndirect\n0.667898 0.397380 0.820219 Ba\n0.397380 0.667898 0.320219 Ba\n0.711584 0.290077 0.206916 Yb\n0.290077 0.711584 0.706916 Yb\n0.348609 0.164880 0.525439 Al\n0.801323 0.141566 0.566895 Al\n0.164880 0.348609 0.025439 Al\n0.141566 0.801323 0.066895 Al\n0.871302 0.635085 0.456392 Si\n0.635085 0.871302 0.956392 Si\n0.998178 0.007705 0.965096 N\n0.489232 0.989402 0.052285 N\n0.495870 0.564016 0.008544 N\n0.025198 0.519346 0.984566 N\n0.989402 0.489232 0.552285 N\n0.014462 0.913809 0.831658 N\n0.564016 0.495870 0.508544 N\n0.007705 0.998178 0.465096 N\n0.519346 0.025198 0.484566 N\n0.913809 0.014462 0.331658 N\n0.240643 0.054477 0.737216 O\n0.678604 0.979339 0.766273 O\n0.054477 0.240643 0.237216 O\n0.979339 0.678604 0.266273 O\n",
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{
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"structure_string": "Mg2 H16 C4 S4 N4 O8\n1.0\n9.092453 0.000000 0.000000\n0.000000 7.592966 0.000000\n0.000000 3.411146 7.213280\nMg H C S N O\n2 16 4 4 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.057561 0.155433 0.246167 H\n0.557561 0.344567 0.753833 H\n0.462471 0.107496 0.208525 H\n0.962471 0.392504 0.791475 H\n0.942439 0.844567 0.753833 H\n0.879467 0.054876 0.674772 H\n0.805810 0.320028 0.875903 H\n0.620533 0.554876 0.674772 H\n0.694190 0.820028 0.875903 H\n0.537529 0.892504 0.791475 H\n0.305810 0.179972 0.124097 H\n0.379467 0.445124 0.325228 H\n0.037529 0.607496 0.208525 H\n0.194190 0.679972 0.124097 H\n0.120533 0.945124 0.325228 H\n0.442439 0.655433 0.246167 H\n0.290799 0.140773 0.730967 C\n0.709201 0.859227 0.269033 C\n0.790799 0.359227 0.269033 C\n0.209201 0.640773 0.730967 C\n0.439433 0.189169 0.603503 S\n0.560567 0.810831 0.396497 S\n0.939433 0.310831 0.396497 S\n0.060567 0.689169 0.603503 S\n0.183888 0.102805 0.823548 N\n0.316112 0.602805 0.823548 N\n0.816112 0.897195 0.176452 N\n0.683888 0.397195 0.176452 N\n0.386208 0.565883 0.208227 O\n0.409629 0.220397 0.115244 O\n0.886208 0.934117 0.791773 O\n0.909629 0.279603 0.884756 O\n0.090371 0.720397 0.115244 O\n0.590371 0.779603 0.884756 O\n0.613792 0.434117 0.791773 O\n0.113792 0.065883 0.208227 O\n",
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{
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"created_at": "2022-09-04T14:42:49.531739Z",
"structure_string": "Sr4 Mg1 Mn2 Cu3 S4 O4\n1.0\n-4.076310 4.559881 -0.000936\n-4.113977 -4.594760 -0.000061\n-2.036995 2.279494 8.606652\nSr Mg Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.336982 0.059462 0.191415 Sr\n0.972931 0.443059 0.191653 Sr\n0.091721 0.505236 0.803611 Sr\n0.604140 0.994330 0.803708 Sr\n0.640364 0.749003 0.216065 Mg\n0.522330 0.497929 0.956200 Mn\n0.020663 0.002123 0.957067 Mn\n0.493697 0.249463 0.512930 Cu\n0.487944 0.750516 0.523469 Cu\n0.993406 0.249649 0.511234 Cu\n0.185482 0.992159 0.658628 S\n0.655550 0.507770 0.658254 S\n0.326032 0.479996 0.373910 S\n0.799511 0.019470 0.372472 S\n0.249492 0.250467 0.000085 O\n0.754098 0.749309 0.992805 O\n0.754201 0.249707 0.990171 O\n0.246869 0.750349 0.007751 O\n",
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}