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{
"id": "mp-31423",
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"structure_string": "Ho3 Cu4 Si4\n1.0\n-2.062811 3.265324 6.829005\n2.062811 -3.265324 6.829005\n2.062811 3.265324 -6.829005\nHo Cu Si\n3 4 4\ndirect\n0.870675 0.370675 0.500000 Ho\n0.129325 0.629325 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.522085 0.831274 0.690811 Cu\n0.859538 0.168726 0.690811 Cu\n0.140462 0.831274 0.309189 Cu\n0.477915 0.168726 0.309189 Cu\n0.815298 0.000000 0.815298 Si\n0.184702 0.000000 0.184702 Si\n0.283896 0.283896 0.000000 Si\n0.716104 0.716104 0.000000 Si\n",
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{
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"structure_string": "Li1 Tl6 Si2 O7\n1.0\n-0.192325 -0.051976 -5.189979\n-9.048112 -0.202805 -0.387115\n-4.369816 7.755204 -0.153843\nLi Tl Si O\n1 6 2 7\ndirect\n0.657620 0.607817 0.895071 Li\n0.711384 0.726187 0.358256 Tl\n0.754317 0.953937 0.682487 Tl\n0.647812 0.261688 0.956053 Tl\n0.174825 0.316625 0.596702 Tl\n0.228491 0.090121 0.288675 Tl\n0.146538 0.601438 0.108290 Tl\n0.216189 0.686894 0.659165 Si\n0.690802 0.340857 0.306235 Si\n0.309398 0.874235 0.593881 O\n0.372137 0.541925 0.825938 O\n0.137786 0.633371 0.517794 O\n0.813547 0.143427 0.393452 O\n0.774282 0.435887 0.102155 O\n0.804298 0.442473 0.399447 O\n0.371575 0.340803 0.321128 O\n",
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{
"id": "mp-1195677",
"created_at": "2022-09-04T14:48:11.670422Z",
"structure_string": "Th4 Te4 S4 O28\n1.0\n14.026452 0.000000 0.000000\n0.000000 5.701314 0.000000\n0.000000 2.553776 7.243200\nTh Te S O\n4 4 4 28\ndirect\n0.633040 0.580638 0.590263 Th\n0.133040 0.919362 0.409737 Th\n0.366960 0.419362 0.409737 Th\n0.866960 0.080638 0.590263 Th\n0.626234 0.271210 0.265374 Te\n0.126234 0.228790 0.734626 Te\n0.373766 0.728790 0.734626 Te\n0.873766 0.771210 0.265374 Te\n0.639014 0.895185 0.884750 S\n0.139014 0.604815 0.115250 S\n0.360986 0.104815 0.115250 S\n0.860986 0.395185 0.884750 S\n0.586932 0.954017 0.414704 O\n0.086932 0.545983 0.585296 O\n0.413068 0.045983 0.585296 O\n0.913068 0.454017 0.414704 O\n0.673130 0.827610 0.074919 O\n0.173130 0.672390 0.925081 O\n0.326870 0.172390 0.925081 O\n0.826870 0.327610 0.074919 O\n0.599274 0.149981 0.817404 O\n0.099274 0.350019 0.182596 O\n0.400726 0.850019 0.182596 O\n0.900726 0.649981 0.817404 O\n0.567773 0.708842 0.863134 O\n0.067773 0.791158 0.136866 O\n0.432227 0.291158 0.136866 O\n0.932227 0.208842 0.863134 O\n0.719020 0.871712 0.756682 O\n0.219020 0.628288 0.243318 O\n0.280980 0.128288 0.243318 O\n0.780980 0.371712 0.756682 O\n0.540853 0.453177 0.367846 O\n0.040853 0.046823 0.632154 O\n0.459147 0.546823 0.632154 O\n0.959147 0.953177 0.367846 O\n0.719201 0.324794 0.432949 O\n0.219201 0.175206 0.567051 O\n0.280799 0.675206 0.567051 O\n0.780799 0.824794 0.432949 O\n",
"nsites": 40,
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"formula_full": "Th4 Te4 S4 O28",
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"spacegroup": 14
},
{
"id": "mp-11790",
"created_at": "2022-09-04T14:48:12.136601Z",
"structure_string": "La4 Cu4 Se8\n1.0\n7.610523 0.000000 0.000000\n0.000000 6.848241 0.000000\n0.000000 0.894943 7.212278\nLa Cu Se\n4 4 8\ndirect\n0.549126 0.308395 0.298647 La\n0.049126 0.691605 0.201353 La\n0.450874 0.691605 0.701353 La\n0.950874 0.308395 0.798647 La\n0.838873 0.932852 0.544935 Cu\n0.161127 0.067148 0.455065 Cu\n0.661127 0.932852 0.044935 Cu\n0.338873 0.067148 0.955065 Cu\n0.725554 0.588396 0.001081 Se\n0.774446 0.588396 0.501081 Se\n0.225554 0.411604 0.498919 Se\n0.274446 0.411604 0.998919 Se\n0.612932 0.094307 0.721276 Se\n0.112932 0.905693 0.778724 Se\n0.387068 0.905693 0.278724 Se\n0.887068 0.094307 0.221276 Se\n",
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"density": 6.367859806132427,
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"volume": 375.89452195337805,
"volume_molar": 14.148060763225955,
"formula_full": "La4 Cu4 Se8",
"formula_reduced": "LaCuSe2",
"formula_anonymous": "ABC2",
"energy": -89.24938967,
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"spacegroup": 14
},
{
"id": "mp-1211293",
"created_at": "2022-09-04T14:48:13.269814Z",
"structure_string": "La2 Y6 S12\n1.0\n4.024889 0.000000 0.000000\n0.000000 11.148682 0.000000\n0.000000 3.691712 10.809115\nLa Y S\n2 6 12\ndirect\n0.250000 0.949291 0.695606 La\n0.750000 0.050709 0.304394 La\n0.250000 0.555888 0.833638 Y\n0.750000 0.444112 0.166362 Y\n0.250000 0.320333 0.500792 Y\n0.750000 0.679667 0.499208 Y\n0.250000 0.838915 0.087398 Y\n0.750000 0.161085 0.912602 Y\n0.250000 0.520806 0.612260 S\n0.750000 0.479194 0.387740 S\n0.250000 0.082073 0.093299 S\n0.750000 0.917927 0.906701 S\n0.250000 0.607065 0.056259 S\n0.750000 0.392935 0.943741 S\n0.250000 0.267826 0.270076 S\n0.750000 0.732174 0.729924 S\n0.250000 0.880692 0.463191 S\n0.750000 0.119308 0.536809 S\n0.250000 0.196994 0.751382 S\n0.750000 0.803006 0.248618 S\n",
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],
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"density": 4.09470067037324,
"density_atomic": 0.0412346604352788,
"volume": 485.0288516718029,
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"formula_full": "La2 Y6 S12",
"formula_reduced": "La(YS2)3",
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},
{
"id": "mp-1235550",
"created_at": "2022-09-04T14:48:11.559830Z",
"structure_string": "Ba4 Li1 Ge4 O12\n1.0\n4.808654 0.027993 -0.050270\n0.033509 5.855445 -0.083012\n-0.143714 -0.184332 13.005375\nBa Li Ge O\n4 1 4 12\ndirect\n0.238287 0.759924 0.884523 Ba\n0.779566 0.685604 0.157025 Ba\n0.725773 0.301425 0.638352 Ba\n0.233086 0.193058 0.362002 Ba\n0.693896 0.775953 0.731673 Li\n0.791829 0.273368 0.905771 Ge\n0.307131 0.210253 0.074353 Ge\n0.200822 0.833240 0.580842 Ge\n0.691470 0.696025 0.436149 Ge\n0.752203 0.538017 0.837774 O\n0.259087 0.912855 0.090110 O\n0.238534 0.130727 0.579165 O\n0.748843 0.402733 0.417916 O\n0.772174 0.039497 0.812197 O\n0.232810 0.398708 0.178996 O\n0.325464 0.679422 0.684902 O\n0.762463 0.887384 0.339710 O\n0.314463 0.719313 0.456914 O\n0.823188 0.781828 0.569674 O\n0.674753 0.261869 0.045949 O\n0.170269 0.289632 0.945596 O\n",
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{
"id": "mp-1023399",
"created_at": "2022-09-04T14:48:11.566461Z",
"structure_string": "Li2 Mg12 Al2\n1.0\n5.013850 0.000000 0.000000\n0.000000 6.267131 0.000000\n0.000000 0.000000 10.949464\nLi Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.167216 Li\n0.500000 0.000000 0.667216 Li\n0.500000 0.250669 0.416517 Mg\n0.500000 0.749331 0.416517 Mg\n0.000000 0.750523 0.085389 Mg\n0.000000 0.249477 0.085389 Mg\n0.000000 0.000000 0.331002 Mg\n0.000000 0.500000 0.331817 Mg\n0.500000 0.750669 0.916517 Mg\n0.500000 0.249331 0.916517 Mg\n0.000000 0.250523 0.585389 Mg\n0.000000 0.749477 0.585389 Mg\n0.000000 0.500000 0.831002 Mg\n0.000000 0.000000 0.831817 Mg\n0.500000 0.000000 0.166150 Al\n0.500000 0.500000 0.666150 Al\n",
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"formula_full": "Li2 Mg12 Al2",
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{
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"structure_string": "Ca14 Hf2 N12\n1.0\n0.000000 -6.388379 0.000000\n-5.881067 -3.194189 -6.522539\n5.881067 -3.194189 -6.522539\nCa Hf N\n14 2 12\ndirect\n0.280029 0.957917 0.042083 Ca\n0.719971 0.042083 0.957917 Ca\n0.219971 0.457917 0.542083 Ca\n0.780029 0.542083 0.457917 Ca\n0.737318 0.150715 0.605822 Ca\n0.506145 0.605822 0.150715 Ca\n0.762682 0.894178 0.349285 Ca\n0.993855 0.349285 0.894178 Ca\n0.262682 0.849285 0.394178 Ca\n0.493855 0.394178 0.849285 Ca\n0.237318 0.105822 0.650715 Ca\n0.006145 0.650715 0.105822 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.750000 0.250000 0.250000 Hf\n0.250000 0.750000 0.750000 Hf\n0.026298 0.063919 0.279051 N\n0.630732 0.279051 0.063919 N\n0.473702 0.220949 0.436081 N\n0.869268 0.436081 0.220949 N\n0.973702 0.936081 0.720949 N\n0.369268 0.720949 0.936081 N\n0.526298 0.779051 0.563919 N\n0.130732 0.563919 0.779051 N\n0.881214 0.342817 0.657183 N\n0.118786 0.657183 0.342817 N\n0.618786 0.842817 0.157183 N\n0.381214 0.157183 0.842817 N\n",
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"formula_full": "Ca14 Hf2 N12",
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"energy": -179.74000304999998,
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{
"id": "mp-504495",
"created_at": "2022-09-04T14:48:11.653252Z",
"structure_string": "Na4 Zn4 Mo4 H4 O20\n1.0\n6.259791 0.000000 0.000000\n0.000000 7.950209 0.000000\n0.000000 0.000000 9.398388\nNa Zn Mo H O\n4 4 4 4 20\ndirect\n0.750000 0.351984 0.693734 Na\n0.250000 0.648016 0.306266 Na\n0.750000 0.851984 0.806266 Na\n0.250000 0.148016 0.193734 Na\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.250000 0.117288 0.835644 Mo\n0.750000 0.882712 0.164356 Mo\n0.250000 0.617288 0.664356 Mo\n0.750000 0.382712 0.335644 Mo\n0.750000 0.755062 0.518362 H\n0.250000 0.244938 0.481638 H\n0.750000 0.255062 0.981638 H\n0.250000 0.744938 0.018362 H\n0.015418 0.105734 0.725437 O\n0.515418 0.894266 0.274563 O\n0.484582 0.605734 0.774563 O\n0.984582 0.394266 0.225437 O\n0.984582 0.894266 0.274563 O\n0.484582 0.105734 0.725437 O\n0.515418 0.394266 0.225437 O\n0.015418 0.605734 0.774563 O\n0.250000 0.447228 0.541554 O\n0.750000 0.552772 0.458446 O\n0.250000 0.947228 0.958446 O\n0.750000 0.052772 0.041554 O\n0.750000 0.869286 0.560829 O\n0.250000 0.130714 0.439171 O\n0.750000 0.369286 0.939171 O\n0.250000 0.630714 0.060829 O\n0.250000 0.309261 0.943376 O\n0.750000 0.690739 0.056624 O\n0.250000 0.809261 0.556624 O\n0.750000 0.190739 0.443376 O\n",
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{
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},
{
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"structure_string": "Rb4 V4 P8 O32\n1.0\n8.746797 0.000000 0.000000\n0.000000 5.117598 0.000000\n0.000000 0.776882 14.685359\nRb V P O\n4 4 8 32\ndirect\n0.521574 0.737849 0.597668 Rb\n0.021574 0.262151 0.902332 Rb\n0.478426 0.262151 0.402332 Rb\n0.978426 0.737849 0.097668 Rb\n0.533616 0.255484 0.849501 V\n0.033616 0.744516 0.650499 V\n0.466384 0.744516 0.150499 V\n0.966384 0.255484 0.349501 V\n0.831941 0.265716 0.560106 P\n0.331941 0.734284 0.939894 P\n0.168059 0.734284 0.439894 P\n0.668059 0.265716 0.060106 P\n0.762317 0.769563 0.821171 P\n0.262317 0.230437 0.678829 P\n0.237683 0.230437 0.178829 P\n0.737683 0.769563 0.321171 P\n0.396832 0.259749 0.748684 O\n0.896832 0.740251 0.751316 O\n0.603168 0.740251 0.251316 O\n0.103168 0.259749 0.248684 O\n0.442362 0.947771 0.897961 O\n0.942362 0.052229 0.602039 O\n0.557638 0.052229 0.102039 O\n0.057638 0.947771 0.397961 O\n0.655473 0.259072 0.953615 O\n0.155473 0.740928 0.546385 O\n0.344527 0.740928 0.046385 O\n0.844527 0.259072 0.453615 O\n0.393358 0.464577 0.911326 O\n0.893358 0.535423 0.588674 O\n0.606642 0.535423 0.088674 O\n0.106642 0.464577 0.411326 O\n0.639007 0.555112 0.799360 O\n0.139007 0.444888 0.700640 O\n0.360993 0.444888 0.200640 O\n0.860993 0.555112 0.299360 O\n0.685164 0.040190 0.794659 O\n0.185164 0.959810 0.705341 O\n0.314836 0.959810 0.205341 O\n0.814836 0.040190 0.294659 O\n0.669292 0.227266 0.587558 O\n0.169292 0.772734 0.912442 O\n0.330708 0.772734 0.412442 O\n0.830708 0.227266 0.087558 O\n0.822578 0.745219 0.916350 O\n0.322578 0.254781 0.583650 O\n0.177422 0.254781 0.083650 O\n0.677422 0.745219 0.416350 O\n",
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],
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"formula_full": "Rb4 V4 P8 O32",
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},
{
"id": "mp-1237975",
"created_at": "2022-09-04T14:48:12.481316Z",
"structure_string": "Li3 Ir1 F6\n1.0\n-2.634684 -4.358811 2.211845\n-3.174065 4.760473 -1.748956\n0.850469 2.848878 -6.343030\nLi Ir F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ir\n0.979052 0.395797 0.771204 F\n0.020948 0.604203 0.228796 F\n0.859729 0.840124 0.727630 F\n0.140271 0.159876 0.272370 F\n0.483138 0.869192 0.852617 F\n0.516862 0.130808 0.147383 F\n",
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],
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"volume": 131.71356758644248,
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"formula_full": "Li3 Ir1 F6",
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}
]
}