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{
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"structure_string": "Li8 V2 F12\n1.0\n0.000000 5.154006 0.676586\n8.865174 0.000000 0.000000\n0.000000 -2.467329 -5.430313\nLi V F\n8 2 12\ndirect\n0.244076 0.834191 0.895486 Li\n0.744076 0.665808 0.895486 Li\n0.069998 0.159912 0.593946 Li\n0.569998 0.340088 0.593946 Li\n0.430002 0.659912 0.406053 Li\n0.930002 0.840087 0.406053 Li\n0.255924 0.334191 0.104513 Li\n0.755924 0.165809 0.104513 Li\n0.500000 0.000000 0.499999 V\n-0.000000 0.500000 0.500000 V\n0.547159 0.176506 0.287974 F\n0.002361 0.668703 0.253217 F\n0.029058 0.013723 0.290249 F\n0.047159 0.323493 0.287975 F\n0.952841 0.676506 0.712024 F\n0.497639 0.168703 0.746782 F\n-0.002361 0.331297 0.746782 F\n0.452841 0.823493 0.712024 F\n0.470942 0.513723 0.709750 F\n0.529059 0.486277 0.290249 F\n0.970942 0.986276 0.709750 F\n0.502361 0.831297 0.253217 F\n",
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{
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"structure_string": "Hg4 Sb4 O14\n1.0\n6.442727 0.000000 3.719710\n2.147575 6.074261 3.719710\n0.000000 0.000000 7.439420\nHg Sb O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Hg\n0.500001 0.500000 0.500000 Hg\n0.500001 0.500000 -0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 -0.000000 Sb\n-0.000000 -0.000000 0.500000 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.375000 0.375000 0.375000 O\n0.929130 0.320871 0.320871 O\n0.929130 0.320871 0.929129 O\n0.625001 0.625000 0.625000 O\n0.679129 0.070871 0.679129 O\n0.929130 0.929129 0.320871 O\n0.070872 0.679129 0.679129 O\n0.679129 0.070871 0.070871 O\n0.320871 0.320871 0.929129 O\n0.679130 0.679129 0.070871 O\n0.320872 0.929129 0.320871 O\n0.320872 0.929129 0.929129 O\n0.070872 0.679129 0.070871 O\n0.070871 0.070871 0.679129 O\n",
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{
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"created_at": "2022-09-04T14:38:01.188386Z",
"updated_at": "2022-09-04T14:38:01.188407Z",
"structure_string": "Rb8 Cd2 Br12\n1.0\n9.239878 0.078945 0.056649\n0.056784 9.240041 0.056649\n0.078756 0.078945 9.239716\nRb Cd Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750001 Rb\n0.871212 0.628788 0.250000 Rb\n0.250000 0.871211 0.628789 Rb\n0.628789 0.249999 0.871212 Rb\n0.128789 0.371211 0.750000 Rb\n0.750000 0.128788 0.371212 Rb\n0.371211 0.750000 0.128789 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.499999 0.500000 Cd\n0.706833 0.930847 0.059804 Br\n0.430847 0.206833 0.559804 Br\n0.440196 0.569152 0.793167 Br\n0.793167 0.440195 0.569153 Br\n0.569153 0.793166 0.440197 Br\n0.069153 0.940196 0.293167 Br\n0.293167 0.069152 0.940197 Br\n0.940196 0.293166 0.069153 Br\n0.559804 0.430847 0.206834 Br\n0.206834 0.559803 0.430847 Br\n0.059804 0.706833 0.930848 Br\n0.930847 0.059803 0.706834 Br\n",
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{
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"created_at": "2022-09-04T14:37:39.496459Z",
"updated_at": "2022-09-04T14:37:39.496485Z",
"structure_string": "Ag4 Te4 O14\n1.0\n6.426156 0.000000 3.683630\n2.257928 6.150388 3.508089\n0.009276 0.117499 7.430903\nAg Te O\n4 4 14\ndirect\n0.000000 0.000000 0.500000 Ag\n0.500001 0.000000 0.499999 Ag\n0.500000 0.000000 -0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.500000 -0.000000 Te\n0.500001 0.500000 0.499999 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 -0.000000 Te\n0.583400 0.189421 0.643781 O\n0.416601 0.810579 0.356218 O\n0.916602 0.856219 0.310578 O\n0.676594 0.187934 0.052327 O\n0.250000 0.407052 0.092948 O\n0.416855 0.447672 0.312066 O\n0.176594 0.552328 0.687933 O\n0.083145 0.187934 0.052328 O\n0.323408 0.812067 0.947671 O\n0.583146 0.552328 0.687933 O\n0.823407 0.447672 0.312066 O\n0.916856 0.812067 0.947671 O\n0.750001 0.592949 0.907050 O\n0.083400 0.143782 0.689421 O\n",
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{
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"created_at": "2022-09-04T14:37:53.991110Z",
"updated_at": "2022-09-04T14:37:53.991126Z",
"structure_string": "Rb2 Al2 As4 O14\n1.0\n6.311594 -0.010199 -0.021061\n-1.402544 6.247458 0.037355\n-2.045475 -1.427185 7.904894\nRb Al As O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 -0.000000 0.500000 Rb\n0.620089 0.309935 0.773182 Al\n0.379912 0.690065 0.226818 Al\n0.171993 0.469500 0.812485 As\n0.828008 0.530499 0.187516 As\n0.506707 0.754631 0.662565 As\n0.493294 0.245369 0.337436 As\n0.216301 0.631538 0.651287 O\n0.672533 0.616924 0.780079 O\n0.783700 0.368461 0.348713 O\n0.538738 0.748903 0.465599 O\n0.666630 0.711783 0.182033 O\n0.427395 0.992920 0.224544 O\n0.572606 0.007080 0.775457 O\n0.097715 0.685137 0.273125 O\n0.327467 0.383075 0.219920 O\n0.222356 0.650741 0.989796 O\n0.461263 0.251097 0.534401 O\n0.333371 0.288216 0.817967 O\n0.902286 0.314862 0.726876 O\n0.777644 0.349258 0.010204 O\n",
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{
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"created_at": "2022-09-04T14:36:19.337594Z",
"updated_at": "2022-09-04T14:36:19.337624Z",
"structure_string": "Y4 Si4 O14\n1.0\n4.708312 0.511039 0.000000\n-0.011775 5.614642 0.000000\n0.000000 0.000000 10.901747\nY Si O\n4 4 14\ndirect\n0.112854 0.092793 0.150420 Y\n0.887147 0.907207 0.849580 Y\n0.112854 0.592793 0.349580 Y\n0.887146 0.407207 0.650420 Y\n0.640833 0.143787 0.387617 Si\n0.359167 0.356213 0.887618 Si\n0.359168 0.856213 0.612383 Si\n0.640833 0.643787 0.112383 Si\n0.382415 0.752210 0.203112 O\n0.617586 0.747789 0.703112 O\n0.617585 0.247790 0.796888 O\n0.794381 0.867415 0.051465 O\n0.500000 0.500000 0.000000 O\n0.879069 0.459171 0.182511 O\n0.120931 0.040829 0.682511 O\n0.120931 0.540829 0.817490 O\n0.879070 0.959171 0.317489 O\n0.794380 0.367416 0.448535 O\n0.205620 0.132585 0.948535 O\n0.205620 0.632584 0.551465 O\n0.500000 0.000000 0.500000 O\n0.382415 0.252210 0.296888 O\n",
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{
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"created_at": "2022-09-04T14:36:39.758727Z",
"updated_at": "2022-09-04T14:36:39.758754Z",
"structure_string": "Er4 Pt4 O14\n1.0\n-5.093697 5.093697 -0.000000\n5.093697 0.000000 5.093697\n5.093697 5.093697 -0.000000\nEr Pt O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n-0.000000 0.500000 0.000000 Pt\n-0.000000 0.000000 0.500000 Pt\n0.342641 0.250000 0.907360 O\n0.657360 0.750000 0.657360 O\n0.092641 0.750000 0.092641 O\n0.092641 0.185279 0.657360 O\n0.375000 0.750000 0.375000 O\n0.907360 0.814722 0.342641 O\n0.657360 0.750000 0.092641 O\n0.907360 0.250000 0.907360 O\n0.625000 0.250000 0.625000 O\n0.342641 0.685279 0.907360 O\n0.657360 0.314721 0.092641 O\n0.907360 0.250000 0.342641 O\n0.342641 0.250000 0.342641 O\n0.092641 0.750000 0.657360 O\n",
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"created_at": "2022-09-04T14:36:18.165719Z",
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"structure_string": "Li4 Mn2 B4 O12\n1.0\n0.000000 5.336632 0.052350\n7.698597 0.000000 0.000000\n0.000000 -2.720435 -5.176057\nLi Mn B O\n4 2 4 12\ndirect\n0.610801 0.435078 0.808287 Li\n0.389198 0.935079 0.691714 Li\n0.610801 0.064922 0.308287 Li\n0.389198 0.564922 0.191714 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.125991 0.258988 0.873566 B\n0.874007 0.758988 0.626435 B\n0.125992 0.241012 0.373566 B\n0.874008 0.741012 0.126435 B\n0.880960 0.263942 0.399055 O\n0.119039 0.763942 0.100945 O\n0.228530 0.082205 0.348049 O\n0.275383 0.395627 0.415438 O\n0.724616 0.604374 0.584563 O\n0.275383 0.104374 0.915438 O\n0.880960 0.236058 0.899056 O\n0.119039 0.736059 0.600945 O\n0.228530 0.417795 0.848050 O\n0.771469 0.582206 0.151951 O\n0.771469 0.917795 0.651951 O\n0.724616 0.895627 0.084563 O\n",
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"structure_string": "Ca2 B4 H16\n1.0\n6.681793 0.000000 0.000000\n-0.000000 6.681793 0.000000\n0.000000 0.000000 4.374157\nCa B H\n2 4 16\ndirect\n0.500000 -0.000000 0.022547 Ca\n0.000000 0.500000 0.522547 Ca\n0.684786 0.220521 0.522545 B\n0.315214 0.779478 0.522545 B\n0.220521 0.315214 0.022545 B\n0.779478 0.684786 0.022545 B\n0.489779 0.833908 0.522554 H\n0.510220 0.166092 0.522554 H\n0.841004 0.774324 0.249709 H\n0.158995 0.225675 0.249709 H\n0.225675 0.841004 0.749709 H\n0.774324 0.158995 0.749709 H\n0.840956 0.774297 0.795331 H\n0.774297 0.159043 0.295331 H\n0.225703 0.840956 0.295331 H\n0.166092 0.489779 0.022554 H\n0.597080 0.673651 0.022589 H\n0.402919 0.326348 0.022589 H\n0.326348 0.597080 0.522589 H\n0.673651 0.402919 0.522589 H\n0.159043 0.225703 0.795331 H\n0.833908 0.510220 0.022554 H\n",
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{
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"structure_string": "Tl12 S2 I8\n1.0\n9.249408 0.000000 0.000000\n0.000000 9.249408 0.000000\n0.000000 0.000000 9.708252\nTl S I\n12 2 8\ndirect\n0.690813 0.890943 0.500000 Tl\n0.500000 0.500000 0.700221 Tl\n0.000000 0.000000 0.799779 Tl\n0.390943 0.190813 0.000000 Tl\n0.809187 0.390943 0.000000 Tl\n0.190813 0.609057 0.000000 Tl\n0.890943 0.309187 0.500000 Tl\n0.109057 0.690813 0.500000 Tl\n0.609057 0.809187 0.000000 Tl\n0.309187 0.109057 0.500000 Tl\n0.500000 0.500000 0.299779 Tl\n0.000000 0.000000 0.200221 Tl\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.161768 0.338232 0.250000 I\n0.661768 0.161768 0.250000 I\n0.338232 0.838232 0.250000 I\n0.838232 0.661768 0.250000 I\n0.838232 0.661768 0.750000 I\n0.338232 0.838232 0.750000 I\n0.661768 0.161768 0.750000 I\n0.161768 0.338232 0.750000 I\n",
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"structure_string": "K4 Mn2 P4 S12\n1.0\n6.186849 -0.040605 0.000000\n-1.527301 7.119927 0.000000\n0.000000 0.000000 12.142968\nK Mn P S\n4 2 4 12\ndirect\n0.778698 0.466923 0.688834 K\n0.721303 0.033078 0.188834 K\n0.221303 0.533078 0.311166 K\n0.278698 0.966923 0.811166 K\n0.500000 0.500001 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.484963 0.138683 0.463999 P\n0.015037 0.361318 0.963999 P\n0.515038 0.861318 0.536002 P\n0.984963 0.638684 0.036001 P\n0.784049 0.572353 0.170038 S\n0.715952 0.927649 0.670038 S\n0.179483 0.242047 0.079987 S\n0.320518 0.257953 0.579987 S\n0.820518 0.757954 0.920014 S\n0.806835 0.265304 0.436370 S\n0.306835 0.765304 0.063630 S\n0.193166 0.734697 0.563630 S\n0.693166 0.234697 0.936370 S\n0.284049 0.072352 0.329962 S\n0.679483 0.742048 0.420014 S\n0.215951 0.427648 0.829962 S\n",
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"created_at": "2022-09-04T14:36:12.019135Z",
"updated_at": "2022-09-04T14:36:12.019146Z",
"structure_string": "Sn8 S2 I12\n1.0\n4.435622 -0.000000 0.000000\n-2.217811 7.133693 -0.420056\n0.000000 0.022693 25.461071\nSn S I\n8 2 12\ndirect\n0.462900 0.925799 0.284321 Sn\n0.537100 0.074200 0.715679 Sn\n0.630063 0.260126 0.982856 Sn\n0.369936 0.739873 0.017144 Sn\n0.777695 0.555390 0.584069 Sn\n0.222305 0.444609 0.415931 Sn\n0.702471 0.404942 0.146283 Sn\n0.297528 0.595057 0.853717 Sn\n0.224074 0.448147 0.947692 S\n0.775925 0.551852 0.052308 S\n0.361080 0.722160 0.166189 I\n0.933525 0.867051 0.917425 I\n0.898717 0.797435 0.752433 I\n0.560451 0.120903 0.399348 I\n0.439549 0.879096 0.600652 I\n0.816759 0.633519 0.317882 I\n0.183240 0.366480 0.682118 I\n0.857721 0.715442 0.473911 I\n0.142278 0.284557 0.526089 I\n0.066474 0.132948 0.082575 I\n0.101282 0.202564 0.247567 I\n0.638919 0.277839 0.833811 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sn",
"S",
"I"
],
"chemical_system": "I-S-Sn",
"density": 5.228096283148787,
"density_atomic": 0.027305760497531816,
"volume": 805.6907992725049,
"volume_molar": 22.05447001025423,
"formula_full": "Sn8 S2 I12",
"formula_reduced": "Sn4SI6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.1311867681818183,
"spacegroup": 12
}
]
}