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{
"id": "mp-705526",
"created_at": "2022-09-04T14:44:27.487882Z",
"structure_string": "H64 Au4 C24 S8 N16 Cl4 O16\n1.0\n6.551219 0.000000 0.000000\n0.000000 14.179132 0.000000\n0.000000 0.000000 16.851315\nH Au C S N Cl O\n64 4 24 8 16 4 16\ndirect\n0.065699 0.677125 0.858793 H\n0.565699 0.822875 0.641207 H\n0.934301 0.177125 0.641207 H\n0.434301 0.322875 0.858793 H\n0.934301 0.322875 0.141207 H\n0.434301 0.177125 0.358793 H\n0.065699 0.822875 0.358793 H\n0.565699 0.677125 0.141207 H\n0.985000 0.919416 0.842820 H\n0.485000 0.580584 0.657180 H\n0.015000 0.419416 0.657180 H\n0.515000 0.080584 0.842820 H\n0.015000 0.080584 0.157180 H\n0.515000 0.419416 0.342820 H\n0.985000 0.580584 0.342820 H\n0.485000 0.919416 0.157180 H\n0.906025 0.562707 0.928598 H\n0.406025 0.937293 0.571402 H\n0.093975 0.062707 0.571402 H\n0.593975 0.437293 0.928598 H\n0.093975 0.437293 0.071402 H\n0.593975 0.062707 0.428598 H\n0.906025 0.937293 0.428598 H\n0.406025 0.562707 0.071402 H\n0.848933 0.647997 0.003132 H\n0.348933 0.852003 0.496868 H\n0.151067 0.147997 0.496868 H\n0.651067 0.352003 0.003132 H\n0.151067 0.352003 0.996868 H\n0.651067 0.147997 0.503132 H\n0.848933 0.852003 0.503132 H\n0.348933 0.647997 0.996868 H\n0.675794 0.628992 0.922168 H\n0.175794 0.871008 0.577832 H\n0.324206 0.128992 0.577832 H\n0.824206 0.371008 0.922168 H\n0.324206 0.371008 0.077832 H\n0.824206 0.128992 0.422168 H\n0.675794 0.871008 0.422168 H\n0.175794 0.628992 0.077832 H\n0.256541 0.878310 0.764332 H\n0.756541 0.621690 0.735668 H\n0.743459 0.378310 0.735668 H\n0.243459 0.121690 0.764332 H\n0.743459 0.121690 0.235668 H\n0.243459 0.378310 0.264332 H\n0.256541 0.621690 0.264332 H\n0.756541 0.878310 0.235668 H\n0.313560 0.786384 0.832222 H\n0.813560 0.713616 0.667778 H\n0.686440 0.286384 0.667778 H\n0.186440 0.213616 0.832222 H\n0.686440 0.213616 0.167778 H\n0.186440 0.286384 0.332222 H\n0.313560 0.713616 0.332222 H\n0.813560 0.786384 0.167778 H\n0.141890 0.765925 0.750807 H\n0.641890 0.734075 0.749193 H\n0.858110 0.265925 0.749193 H\n0.358110 0.234075 0.750807 H\n0.858110 0.234075 0.249193 H\n0.358110 0.265925 0.250807 H\n0.141890 0.734075 0.250807 H\n0.641890 0.765925 0.249193 H\n0.750000 0.000000 0.949146 Au\n0.250000 0.500000 0.550854 Au\n0.250000 0.000000 0.050854 Au\n0.750000 0.500000 0.449146 Au\n0.907443 0.794091 0.890683 C\n0.407443 0.705909 0.609317 C\n0.092557 0.294091 0.609317 C\n0.592557 0.205909 0.890683 C\n0.092557 0.205909 0.109317 C\n0.592557 0.294091 0.390683 C\n0.907443 0.705909 0.390683 C\n0.407443 0.794091 0.109317 C\n0.837359 0.631966 0.939484 C\n0.337359 0.868034 0.560516 C\n0.162641 0.131966 0.560516 C\n0.662641 0.368034 0.939484 C\n0.162641 0.368034 0.060516 C\n0.662641 0.131966 0.439484 C\n0.837359 0.868034 0.439484 C\n0.337359 0.631966 0.060516 C\n0.192041 0.817601 0.795558 C\n0.692041 0.682399 0.704442 C\n0.807959 0.317601 0.704442 C\n0.307959 0.182399 0.795558 C\n0.807959 0.182399 0.204442 C\n0.307959 0.317601 0.295558 C\n0.192041 0.682399 0.295558 C\n0.692041 0.817601 0.204442 C\n0.707216 0.837593 0.947598 S\n0.207216 0.662407 0.552402 S\n0.292784 0.337593 0.552402 S\n0.792784 0.162407 0.947598 S\n0.292784 0.162407 0.052402 S\n0.792784 0.337593 0.447598 S\n0.707216 0.662407 0.447598 S\n0.207216 0.837593 0.052402 S\n0.946157 0.701471 0.891938 N\n0.446157 0.798529 0.608062 N\n0.053843 0.201471 0.608062 N\n0.553843 0.298529 0.891938 N\n0.053843 0.298529 0.108062 N\n0.553843 0.201471 0.391938 N\n0.946157 0.798529 0.391938 N\n0.446157 0.701471 0.108062 N\n0.022571 0.849725 0.844401 N\n0.522571 0.650275 0.655599 N\n0.977429 0.349725 0.655599 N\n0.477429 0.150275 0.844401 N\n0.977429 0.150275 0.155599 N\n0.477429 0.349725 0.344401 N\n0.022571 0.650275 0.344401 N\n0.522571 0.849725 0.155599 N\n0.250000 0.500000 0.805147 Cl\n0.750000 0.000000 0.694853 Cl\n0.750000 0.500000 0.194853 Cl\n0.250000 0.000000 0.305147 Cl\n0.182619 0.421505 0.855374 O\n0.682619 0.078495 0.644626 O\n0.817381 0.921505 0.644626 O\n0.317381 0.578495 0.855374 O\n0.817381 0.578495 0.144626 O\n0.317381 0.921505 0.355374 O\n0.182619 0.078495 0.355374 O\n0.682619 0.421505 0.144626 O\n0.080488 0.531932 0.755580 O\n0.580488 0.968068 0.744420 O\n0.919512 0.031932 0.744420 O\n0.419512 0.468068 0.755580 O\n0.919512 0.468068 0.244420 O\n0.419512 0.031932 0.255580 O\n0.080488 0.968068 0.255580 O\n0.580488 0.531932 0.244420 O\n",
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],
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"volume_molar": 6.93134561022711,
"formula_full": "H64 Au4 C24 S8 N16 Cl4 O16",
"formula_reduced": "H16AuC6S2N4ClO4",
"formula_anonymous": "ABC2D4E4F6G16",
"energy": -750.71038665,
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"updated_at": "2021-11-28T01:36:34.315000Z",
"spacegroup": 60
},
{
"id": "mp-1199124",
"created_at": "2022-09-04T14:44:03.935977Z",
"structure_string": "Na4 Al8 H72 S16 N16 Cl4 O72\n1.0\n-0.000000 0.000000 11.409242\n-9.192133 9.192133 5.704621\n-9.192133 -9.192133 5.704621\nNa Al H S N Cl O\n4 8 72 16 16 4 72\ndirect\n0.125000 0.750000 0.250000 Na\n0.625000 0.750000 0.250000 Na\n0.375000 0.250000 0.750000 Na\n0.875000 0.250000 0.750000 Na\n0.427682 0.250000 0.144636 Al\n0.322318 0.855364 0.750000 Al\n0.177682 0.750000 0.644636 Al\n0.072318 0.355364 0.250000 Al\n0.572318 0.750000 0.855364 Al\n0.677682 0.144636 0.250000 Al\n0.822318 0.250000 0.355364 Al\n0.927682 0.644636 0.750000 Al\n0.894493 0.516857 0.413572 H\n0.324922 0.586428 0.483143 H\n0.911350 0.483143 0.913572 H\n0.808065 0.086428 0.516857 H\n0.105507 0.483143 0.586428 H\n0.675078 0.413572 0.516857 H\n0.088650 0.516857 0.086428 H\n0.191935 0.913572 0.483143 H\n0.394493 0.913572 0.016857 H\n0.824922 0.983143 0.086428 H\n0.411350 0.413572 0.983143 H\n0.308065 0.016857 0.586428 H\n0.605507 0.086428 0.983143 H\n0.175078 0.016857 0.913572 H\n0.588650 0.586428 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"elements": [
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"volume_molar": 6.047405078707535,
"formula_full": "Na4 Al8 H72 S16 N16 Cl4 O72",
"formula_reduced": "NaAl2H18S4N4ClO18",
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"energy": -1135.0134415599998,
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"updated_at": "2021-11-28T01:36:28.495000Z",
"spacegroup": 142
},
{
"id": "mp-1210421",
"created_at": "2022-09-04T14:45:12.209635Z",
"structure_string": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4\n1.0\n10.052662 0.000000 0.000000\n0.000000 7.281622 0.000000\n0.000000 3.389316 10.410943\nNa Ca Zr Fe Si O F\n4 4 4 4 8 32 4\ndirect\n0.882750 0.662088 0.428278 Na\n0.117250 0.337912 0.571722 Na\n0.382750 0.337912 0.071722 Na\n0.617250 0.662088 0.928278 Na\n0.607044 0.474628 0.304161 Ca\n0.392956 0.525372 0.695839 Ca\n0.107044 0.525372 0.195839 Ca\n0.892956 0.474628 0.804161 Ca\n0.599662 0.978885 0.287167 Zr\n0.400338 0.021115 0.712833 Zr\n0.099662 0.021115 0.212833 Zr\n0.900338 0.978885 0.787167 Zr\n0.372528 0.866285 0.057823 Fe\n0.627472 0.133715 0.942177 Fe\n0.872528 0.133715 0.442177 Fe\n0.127472 0.866285 0.557823 Fe\n0.827996 0.329599 0.117507 Si\n0.172004 0.670401 0.882493 Si\n0.327996 0.670401 0.382493 Si\n0.672004 0.329599 0.617507 Si\n0.830626 0.780553 0.120136 Si\n0.169374 0.219447 0.879864 Si\n0.330626 0.219447 0.379864 Si\n0.669374 0.780553 0.620136 Si\n0.720132 0.907454 0.478662 O\n0.279868 0.092546 0.521338 O\n0.220132 0.092546 0.021338 O\n0.779868 0.907454 0.978662 O\n0.246357 0.794156 0.253171 O\n0.753643 0.205844 0.746829 O\n0.746357 0.205844 0.246829 O\n0.253643 0.794156 0.753171 O\n0.485813 0.730378 0.375483 O\n0.514187 0.269622 0.624517 O\n0.985813 0.269622 0.124517 O\n0.014187 0.730378 0.875483 O\n0.734400 0.783375 0.240979 O\n0.265600 0.216625 0.759021 O\n0.234400 0.216625 0.259021 O\n0.765600 0.783375 0.740979 O\n0.984024 0.821903 0.153424 O\n0.015976 0.178097 0.846576 O\n0.484024 0.178097 0.346576 O\n0.515976 0.821903 0.653424 O\n0.828741 0.549370 0.130341 O\n0.171259 0.450630 0.869659 O\n0.328741 0.450630 0.369659 O\n0.671259 0.549370 0.630341 O\n0.242681 0.663538 0.016665 O\n0.757319 0.336462 0.983335 O\n0.742681 0.336462 0.483335 O\n0.257319 0.663538 0.516665 O\n0.487289 0.958682 0.882710 O\n0.512711 0.041318 0.117290 O\n0.987289 0.041318 0.617290 O\n0.012711 0.958682 0.382710 O\n0.503637 0.589528 0.116709 F\n0.496363 0.410472 0.883291 F\n0.003637 0.410472 0.383291 F\n0.996363 0.589528 0.616709 F\n",
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{
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{
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"structure_string": "Na4 Zn1 P4 H16 C2 N2 O16\n1.0\n5.627543 0.000000 0.000000\n-0.439756 6.196575 0.000000\n-0.562357 -0.529117 12.507214\nNa Zn P H C N O\n4 1 4 16 2 2 16\ndirect\n0.482222 0.907658 0.686319 Na\n0.517778 0.092342 0.313681 Na\n0.887794 0.903530 0.883591 Na\n0.112206 0.096470 0.116409 Na\n0.500000 0.500000 0.500000 Zn\n0.637913 0.395987 0.750598 P\n0.362087 0.604013 0.249402 P\n0.989505 0.698437 0.635378 P\n0.010495 0.301563 0.364622 P\n0.000056 0.110536 0.676433 H\n0.999944 0.889464 0.323567 H\n0.190411 0.285028 0.621879 H\n0.809589 0.714972 0.378121 H\n0.909419 0.252035 0.566414 H\n0.090581 0.747965 0.433586 H\n0.351468 0.646867 0.900995 H\n0.648532 0.353133 0.099005 H\n0.280323 0.688342 0.021148 H\n0.719677 0.311658 0.978852 H\n0.191561 0.335636 0.948290 H\n0.808439 0.664364 0.051710 H\n0.351126 0.164361 0.900883 H\n0.648874 0.835639 0.099117 H\n0.071704 0.460954 0.777996 H\n0.928296 0.539046 0.222004 H\n0.946755 0.445604 0.707790 C\n0.053245 0.554396 0.292210 C\n0.010893 0.260912 0.638810 N\n0.989107 0.739088 0.361190 N\n0.500987 0.321308 0.642538 O\n0.499013 0.678692 0.357462 O\n0.566612 0.608316 0.801559 O\n0.433388 0.391684 0.198441 O\n0.631489 0.204217 0.826021 O\n0.368511 0.795783 0.173979 O\n0.753293 0.733340 0.572601 O\n0.246707 0.266660 0.427399 O\n0.049299 0.877548 0.722713 O\n0.950701 0.122452 0.277287 O\n0.202282 0.680898 0.562757 O\n0.797718 0.319102 0.437243 O\n0.214960 0.641776 0.948859 O\n0.785040 0.358224 0.051141 O\n0.207168 0.177624 0.942573 O\n0.792832 0.822376 0.057427 O\n",
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{
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"created_at": "2022-09-04T14:42:15.197401Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.899949 0.000000 0.000000\n0.000000 3.915099 -0.038789\n0.000000 -0.132655 14.635476\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.503242 0.871708 Ba\n0.500000 0.512707 0.215106 Sr\n0.500000 0.528231 0.635009 Li\n0.500000 0.515727 0.456158 Nd\n0.000000 0.057403 0.041510 Tl\n0.000000 0.023244 0.587402 Cu\n0.000000 0.009377 0.344576 Cu\n0.500000 0.023181 0.581124 O\n0.000000 0.522657 0.579960 O\n0.500000 0.009998 0.360118 O\n0.000000 0.509957 0.358873 O\n0.000000 0.988980 0.883955 O\n0.000000 0.976030 0.189080 O\n0.500000 0.416933 0.041254 O\n",
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],
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"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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]
}