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{
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{
"id": "mp-1179447",
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"structure_string": "Si8 O16\n1.0\n-3.585289 3.585289 8.969777\n3.585289 -3.585289 8.969777\n3.585289 3.585289 -8.969777\nSi O\n8 16\ndirect\n0.434216 0.214332 0.219884 Si\n0.964332 0.244447 0.280116 Si\n0.964332 0.684216 0.719884 Si\n0.315784 0.035668 0.280116 Si\n0.755553 0.035668 0.719884 Si\n0.994447 0.214332 0.780116 Si\n0.785668 0.005553 0.219884 Si\n0.785668 0.565784 0.780116 Si\n0.234058 0.234058 0.000000 O\n0.984058 0.484058 0.500000 O\n0.515942 0.015942 0.500000 O\n0.765942 0.765942 0.000000 O\n0.562885 0.062885 0.125771 O\n0.812885 0.187115 0.000000 O\n0.187115 0.812885 0.000000 O\n0.937115 0.437115 0.874229 O\n0.187115 0.187115 0.374229 O\n0.937115 0.062885 0.500000 O\n0.562885 0.437115 0.500000 O\n0.812885 0.812885 0.625771 O\n0.375000 0.125000 0.250000 O\n0.875000 0.125000 0.250000 O\n0.875000 0.625000 0.750000 O\n0.875000 0.125000 0.750000 O\n",
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},
{
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"spacegroup": 5
},
{
"id": "mp-705872",
"created_at": "2022-09-04T14:41:57.708965Z",
"structure_string": "Ni34 As12 O64\n1.0\n12.004207 0.000000 0.000000\n0.000000 9.942897 0.000000\n0.000000 3.643190 9.780924\nNi As O\n34 12 64\ndirect\n0.623002 0.000693 0.242850 Ni\n0.500467 0.742268 0.247636 Ni\n0.621878 0.742559 0.005255 Ni\n0.498773 0.263089 0.246499 Ni\n0.376998 0.999307 0.757150 Ni\n0.243927 0.999598 0.499399 Ni\n0.500000 0.000000 0.500000 Ni\n0.501227 0.736911 0.753501 Ni\n0.250245 0.736993 0.755663 Ni\n0.374944 0.736304 0.504377 Ni\n0.378122 0.257441 0.994745 Ni\n0.499533 0.257732 0.752364 Ni\n0.249643 0.265748 0.744541 Ni\n0.000000 0.000000 0.000000 Ni\n0.256073 0.999598 0.999399 Ni\n0.249755 0.736993 0.255663 Ni\n0.998773 0.736911 0.253501 Ni\n0.125056 0.736304 0.004377 Ni\n0.121878 0.257441 0.494745 Ni\n0.250357 0.265748 0.244541 Ni\n0.000467 0.257732 0.252364 Ni\n0.756073 0.000402 0.500601 Ni\n0.123002 0.999307 0.257150 Ni\n0.999533 0.742268 0.747636 Ni\n0.749643 0.734252 0.755459 Ni\n0.878122 0.742559 0.505255 Ni\n0.874944 0.263696 0.995623 Ni\n0.001227 0.263089 0.746499 Ni\n0.750245 0.263007 0.744337 Ni\n0.743927 0.000402 0.000601 Ni\n0.876998 0.000693 0.742850 Ni\n0.750357 0.734252 0.255459 Ni\n0.625056 0.263696 0.495623 Ni\n0.749755 0.263007 0.244337 Ni\n0.623899 0.999698 0.752476 As\n0.625082 0.422871 0.942819 As\n0.376101 0.000302 0.247524 As\n0.375151 0.423529 0.442828 As\n0.123899 0.000302 0.747524 As\n0.124849 0.423529 0.942828 As\n0.876101 0.999698 0.252476 As\n0.374918 0.577129 0.057181 As\n0.874918 0.422871 0.442819 As\n0.125082 0.577129 0.557181 As\n0.875151 0.576471 0.057172 As\n0.624849 0.576471 0.557172 As\n0.624855 0.612717 0.880175 O\n0.484274 0.120041 0.144680 O\n0.630231 0.120193 0.851168 O\n0.633379 0.860411 0.135926 O\n0.623708 0.628579 0.382714 O\n0.375716 0.613964 0.378611 O\n0.493450 0.628444 0.119324 O\n0.493764 0.370812 0.380913 O\n0.235298 0.114338 0.637625 O\n0.514184 0.115266 0.638005 O\n0.374054 0.112562 0.361464 O\n0.375325 0.869957 0.626194 O\n0.485816 0.884734 0.361995 O\n0.375347 0.628925 0.882300 O\n0.124284 0.613964 0.878611 O\n0.506236 0.629188 0.619087 O\n0.243781 0.629096 0.619295 O\n0.506550 0.371556 0.880676 O\n0.243420 0.371421 0.881787 O\n0.376292 0.371421 0.617286 O\n0.264702 0.114338 0.137625 O\n0.985816 0.115266 0.138005 O\n0.366621 0.139589 0.864074 O\n0.125946 0.112562 0.861464 O\n0.369769 0.879807 0.148832 O\n0.124675 0.869957 0.126194 O\n0.515726 0.879959 0.855320 O\n0.235990 0.885240 0.864431 O\n0.124653 0.628925 0.382300 O\n0.875145 0.612717 0.380175 O\n0.256219 0.629096 0.119295 O\n0.993764 0.629188 0.119087 O\n0.256580 0.371421 0.381787 O\n0.993450 0.371556 0.380676 O\n0.375145 0.387283 0.119825 O\n0.123708 0.371421 0.117286 O\n0.735990 0.114760 0.635569 O\n0.015726 0.120041 0.644680 O\n0.133379 0.139589 0.364074 O\n0.869769 0.120193 0.351168 O\n0.130231 0.879807 0.648832 O\n0.866621 0.860411 0.635926 O\n0.264010 0.885240 0.364431 O\n0.984274 0.879959 0.355320 O\n0.876292 0.628579 0.882714 O\n0.006550 0.628444 0.619324 O\n0.743420 0.628579 0.618213 O\n0.006236 0.370812 0.880913 O\n0.743781 0.370904 0.880705 O\n0.124855 0.387283 0.619825 O\n0.875347 0.371075 0.617700 O\n0.764010 0.114760 0.135569 O\n0.875325 0.130043 0.873806 O\n0.874054 0.887438 0.138536 O\n0.014184 0.884734 0.861995 O\n0.735298 0.885662 0.862375 O\n0.756580 0.628579 0.118213 O\n0.756219 0.370904 0.380705 O\n0.875716 0.386036 0.121389 O\n0.624653 0.371075 0.117700 O\n0.624675 0.130043 0.373806 O\n0.625946 0.887438 0.638536 O\n0.764702 0.885662 0.362375 O\n0.624284 0.386036 0.621389 O\n",
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"elements": [
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],
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"volume": 1167.417772540542,
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"formula_full": "Ni34 As12 O64",
"formula_reduced": "Ni17(As3O16)2",
"formula_anonymous": "A6B17C32",
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"spacegroup": 14
},
{
"id": "mp-1111783",
"created_at": "2022-09-04T14:41:57.711745Z",
"structure_string": "Cs1 Rb2 Au1 Br6\n1.0\n0.000000 5.981331 5.981331\n5.981331 0.000000 5.981331\n5.981331 5.981331 0.000000\nCs Rb Au Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Au\n0.777265 0.222735 0.222735 Br\n0.222735 0.222735 0.777265 Br\n0.222735 0.777265 0.777265 Br\n0.222735 0.777265 0.222735 Br\n0.777265 0.222735 0.777265 Br\n0.777265 0.777265 0.222735 Br\n",
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"Au",
"Br"
],
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"density_atomic": 0.02336557618618904,
"volume": 427.98003012272454,
"volume_molar": 25.77355983868087,
"formula_full": "Cs1 Rb2 Au1 Br6",
"formula_reduced": "CsRb2AuBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.0683332,
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"spacegroup": 225
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{
"id": "mp-9999",
"created_at": "2022-09-04T14:41:57.965193Z",
"structure_string": "Ni1 B2 Mo2\n1.0\n-1.592480 2.288221 3.569175\n1.592480 -2.288221 3.569175\n1.592480 2.288221 -3.569175\nNi B Mo\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.701538 0.500000 0.201538 B\n0.298462 0.500000 0.798461 B\n0.699294 0.199294 0.500000 Mo\n0.300706 0.800706 0.500000 Mo\n",
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{
"id": "mp-1227871",
"created_at": "2022-09-04T14:41:57.718099Z",
"structure_string": "Ca6 Cd4 Ga8\n1.0\n2.351060 5.506067 0.000000\n-2.351060 5.506067 0.000000\n0.000000 4.293043 16.231537\nCa Cd Ga\n6 4 8\ndirect\n0.274651 0.274651 0.239988 Ca\n0.610565 0.610565 0.570279 Ca\n0.945081 0.945081 0.900284 Ca\n0.055743 0.055743 0.097293 Ca\n0.389597 0.389597 0.429396 Ca\n0.723289 0.723289 0.761581 Ca\n0.754197 0.754197 0.098708 Cd\n0.092009 0.092009 0.428600 Cd\n0.427307 0.427307 0.759877 Cd\n0.380443 0.380443 0.035618 Cd\n0.711113 0.711113 0.367551 Ga\n0.046251 0.046251 0.699638 Ga\n0.569045 0.569045 0.245882 Ga\n0.905931 0.905931 0.577254 Ga\n0.236074 0.236074 0.905758 Ga\n0.955221 0.955221 0.296154 Ga\n0.290279 0.290279 0.628404 Ga\n0.633212 0.633212 0.957735 Ga\n",
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{
"id": "mp-866941",
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"structure_string": "Ca4 Sn4 S12\n1.0\n10.208588 0.000000 0.000000\n0.000000 7.359663 0.000000\n0.000000 1.205905 7.324635\nCa Sn S\n4 4 12\ndirect\n0.402473 0.752499 0.906349 Ca\n0.902473 0.747501 0.093651 Ca\n0.597527 0.247501 0.093651 Ca\n0.097527 0.252499 0.906349 Ca\n0.801918 0.008996 0.657845 Sn\n0.301918 0.491004 0.342155 Sn\n0.198082 0.991004 0.342155 Sn\n0.698082 0.508996 0.657845 Sn\n0.275314 0.198175 0.548671 S\n0.775314 0.301825 0.451329 S\n0.724686 0.801825 0.451329 S\n0.224686 0.698175 0.548671 S\n0.015048 0.937716 0.772094 S\n0.515048 0.562284 0.227906 S\n0.984952 0.062284 0.227906 S\n0.484952 0.437716 0.772094 S\n0.664533 0.931467 0.926430 S\n0.164533 0.568533 0.073570 S\n0.335467 0.068533 0.073570 S\n0.835467 0.431467 0.926430 S\n",
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"volume": 550.3127730062115,
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"formula_full": "Ca4 Sn4 S12",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -99.79533462,
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{
"id": "mp-1205052",
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"structure_string": "Mo4 P8 C28 S2 N2 Cl8\n1.0\n8.776726 0.000000 0.000000\n-2.021549 9.460524 0.000000\n-3.900591 -3.813563 17.546370\nMo P C S N Cl\n4 8 28 2 2 8\ndirect\n0.853049 0.870007 0.750211 Mo\n0.146951 0.129993 0.249789 Mo\n0.739791 0.626728 0.807870 Mo\n0.260209 0.373272 0.192130 Mo\n0.776148 0.050843 0.672454 P\n0.223852 0.949157 0.327546 P\n0.818210 0.718174 0.602092 P\n0.181790 0.281826 0.397908 P\n0.664645 0.830854 0.895917 P\n0.335355 0.169146 0.104083 P\n0.499068 0.429815 0.779365 P\n0.500932 0.570185 0.220635 P\n0.871322 0.141924 0.865938 C\n0.128678 0.858076 0.134062 C\n0.884303 0.266841 0.907297 C\n0.115697 0.733159 0.092703 C\n0.573309 0.025723 0.612934 C\n0.426691 0.974277 0.387066 C\n0.550230 0.000491 0.534938 C\n0.449770 0.999509 0.465062 C\n0.702637 0.992864 0.572386 C\n0.297363 0.007136 0.427614 C\n0.841872 0.547287 0.558534 C\n0.158128 0.452713 0.441466 C\n0.966075 0.541220 0.523078 C\n0.033925 0.458780 0.476922 C\n0.971490 0.679508 0.560439 C\n0.028510 0.320492 0.439561 C\n0.663332 0.840952 0.004085 C\n0.336668 0.159048 0.995915 C\n0.516124 0.785141 0.954512 C\n0.483876 0.214859 0.045488 C\n0.449327 0.823780 0.888483 C\n0.550673 0.176220 0.111517 C\n0.302690 0.361241 0.714720 C\n0.697310 0.638759 0.285280 C\n0.348871 0.341734 0.821343 C\n0.651129 0.658266 0.178657 C\n0.223594 0.380663 0.773887 C\n0.776406 0.619337 0.226113 C\n0.588853 0.723132 0.720228 S\n0.411147 0.276868 0.279772 S\n0.856981 0.021028 0.823712 N\n0.143019 0.978972 0.176288 N\n0.021515 0.758851 0.831384 Cl\n0.978485 0.241149 0.168616 Cl\n0.076634 0.999832 0.707701 Cl\n0.923366 0.000168 0.292299 Cl\n0.816587 0.433560 0.741364 Cl\n0.183413 0.566440 0.258636 Cl\n0.774898 0.579528 0.931273 Cl\n0.225102 0.420472 0.068727 Cl\n",
"nsites": 52,
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"elements": [
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],
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"formula_full": "Mo4 P8 C28 S2 N2 Cl8",
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{
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{
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{
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