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"results": [
{
"id": "mp-1229338",
"created_at": "2022-09-04T14:42:16.923932Z",
"structure_string": "Ba26 Ca4 Re18 Cl6 O90\n1.0\n0.000071 -0.000116 -7.888621\n-16.454496 9.499993 0.000283\n16.454359 9.499756 -0.000008\nBa Ca Re Cl O\n26 4 18 6 90\ndirect\n0.767350 0.088899 0.175646 Ba\n0.766453 0.751890 0.507482 Ba\n0.766770 0.419620 0.841060 Ba\n0.767393 0.420072 0.577754 Ba\n0.766516 0.088929 0.914780 Ba\n0.766704 0.754771 0.247032 Ba\n0.767325 0.491006 0.246577 Ba\n0.766463 0.159183 0.577735 Ba\n0.766725 0.825606 0.911905 Ba\n0.267554 0.911800 0.825238 Ba\n0.267273 0.577774 0.158964 Ba\n0.267503 0.246459 0.491019 Ba\n0.267453 0.577891 0.420184 Ba\n0.267533 0.246762 0.754865 Ba\n0.267254 0.914523 0.088909 Ba\n0.267345 0.175673 0.088784 Ba\n0.267572 0.841419 0.419895 Ba\n0.267239 0.507714 0.752148 Ba\n0.514846 0.332917 0.001351 Ba\n0.514761 0.001758 0.333772 Ba\n0.514823 0.665308 0.664908 Ba\n0.510236 0.999978 0.666655 Ba\n0.510314 0.666679 0.000023 Ba\n0.514569 0.333342 0.333360 Ba\n0.010372 -0.000011 0.666675 Ba\n0.010202 0.666656 0.000007 Ba\n0.024100 0.333331 0.333346 Ca\n0.023628 0.332632 0.998849 Ca\n0.023567 0.999541 0.334012 Ca\n0.023565 0.667812 0.667132 Ca\n0.200351 0.131550 0.262493 Re\n0.205918 0.793572 0.594233 Re\n0.205853 0.460465 0.927924 Re\n0.200350 0.464163 0.535025 Re\n0.205843 0.133934 0.873013 Re\n0.205578 0.800780 0.206168 Re\n0.200290 0.404223 0.202496 Re\n0.205794 0.072399 0.532628 Re\n0.205565 0.738694 0.865887 Re\n0.718026 0.869207 0.741504 Re\n0.717993 0.535868 0.075233 Re\n0.723016 0.204617 0.408122 Re\n0.722841 0.536820 0.461943 Re\n0.718210 0.205514 0.797359 Re\n0.717950 0.872686 0.130804 Re\n0.722861 0.258470 0.129878 Re\n0.717943 0.925186 0.461068 Re\n0.718080 0.591398 0.793969 Re\n0.051317 0.999779 0.000132 Cl\n0.051302 0.666540 0.332963 Cl\n0.051292 0.333699 0.666899 Cl\n0.549009 0.999988 0.000500 Cl\n0.548987 0.666165 0.332822 Cl\n0.549015 0.333835 0.666647 Cl\n0.062754 0.704748 0.551298 O\n0.062518 0.371552 0.884469 O\n0.060757 0.041867 0.217753 O\n0.060719 0.509233 0.624821 O\n0.062723 0.179916 0.961947 O\n0.062406 0.846302 0.295170 O\n0.062445 0.782180 0.820378 O\n0.060728 0.448928 0.157436 O\n0.062668 0.115328 0.486719 O\n0.060141 0.177240 0.218340 O\n0.066067 0.838017 0.549017 O\n0.066092 0.504973 0.882649 O\n0.060143 0.448321 0.292197 O\n0.065997 0.117618 0.622297 O\n0.066072 0.783968 0.955601 O\n0.060166 0.374476 0.489439 O\n0.066079 0.044353 0.828668 O\n0.066051 0.711075 0.161734 O\n0.571796 0.291527 0.449535 O\n0.572326 0.957832 0.784872 O\n0.571985 0.624492 0.118401 O\n0.571882 0.491331 0.375188 O\n0.572210 0.160378 0.708806 O\n0.571983 0.827229 0.042176 O\n0.571861 0.217199 0.175311 O\n0.572250 0.881750 0.506282 O\n0.571986 0.548297 0.839458 O\n0.569715 0.823895 0.782984 O\n0.569193 0.490951 0.117472 O\n0.572341 0.159113 0.449504 O\n0.569253 0.549233 0.706870 O\n0.572371 0.217223 0.042961 O\n0.569613 0.883662 0.374229 O\n0.572396 0.623674 0.507567 O\n0.569511 0.292482 0.842798 O\n0.569248 0.959809 0.175716 O\n0.241995 0.767415 0.676015 O\n0.240530 0.434195 0.009790 O\n0.241659 0.105142 0.343310 O\n0.241691 0.571542 0.561544 O\n0.242002 0.241968 0.899264 O\n0.240449 0.909008 0.232505 O\n0.240447 0.656818 0.757671 O\n0.241662 0.323361 0.095131 O\n0.241919 0.990597 0.424675 O\n0.240169 0.239706 0.343487 O\n0.254108 0.899873 0.674689 O\n0.254212 0.566667 0.008381 O\n0.240132 0.323208 0.229553 O\n0.254051 0.991954 0.558479 O\n0.254114 0.658269 0.891586 O\n0.240170 0.437123 0.426980 O\n0.254093 0.108161 0.766814 O\n0.254113 0.775079 0.100047 O\n0.776118 0.233291 0.330431 O\n0.755427 0.892561 0.658492 O\n0.755255 0.559225 0.992295 O\n0.776118 0.430427 0.433403 O\n0.755337 0.099335 0.774103 O\n0.755276 0.766371 0.107429 O\n0.776132 0.336283 0.236218 O\n0.755378 0.008120 0.567378 O\n0.755267 0.674412 0.900322 O\n0.778442 0.762961 0.665348 O\n0.777577 0.429695 0.999210 O\n0.774994 0.098669 0.329934 O\n0.777617 0.667487 0.763855 O\n0.775025 0.336848 0.102086 O\n0.778391 0.001295 0.430950 O\n0.775043 0.564580 0.568071 O\n0.778381 0.235734 0.903700 O\n0.777618 0.902830 0.236969 O\n0.377940 0.099060 0.197055 O\n0.382356 0.759732 0.528145 O\n0.381827 0.426626 0.861767 O\n0.377960 0.431347 0.567607 O\n0.382334 0.101773 0.906947 O\n0.381725 0.768511 0.240066 O\n0.377927 0.469637 0.235346 O\n0.382235 0.138472 0.564855 O\n0.381761 0.804881 0.898177 O\n0.887255 0.240815 0.480854 O\n0.887545 0.906907 0.811344 O\n0.887730 0.573525 0.144735 O\n0.887245 0.573358 0.425882 O\n0.887363 0.237796 0.759774 O\n0.887767 0.904542 0.093143 O\n0.887238 0.185869 0.093296 O\n0.887486 0.855294 0.428877 O\n0.887759 0.521981 0.762175 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Re",
"Cl",
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],
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"density": 5.8815313734315176,
"density_atomic": 0.05838896281238231,
"volume": 2466.2195227325137,
"volume_molar": 10.313834104830011,
"formula_full": "Ba26 Ca4 Re18 Cl6 O90",
"formula_reduced": "Ba13Ca2Re9(ClO15)3",
"formula_anonymous": "A2B3C9D13E45",
"energy": -1138.8846972,
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"band_gap": 2.4118000000000004,
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"updated_at": "2021-11-28T01:35:39.481000Z",
"spacegroup": 143
},
{
"id": "mp-803565",
"created_at": "2022-09-04T14:42:16.965340Z",
"structure_string": "Li6 Cr6 Ga2 O16\n1.0\n5.182338 0.000000 0.000000\n-1.745410 5.656330 0.000000\n-0.870792 -3.293607 10.072131\nLi Cr Ga O\n6 6 2 16\ndirect\n0.992966 0.485248 0.001237 Li\n0.509706 0.127960 0.746836 Li\n0.994081 0.245388 0.501816 Li\n0.504415 0.378912 0.249098 Li\n0.993617 0.007363 0.003196 Li\n0.995961 0.749552 0.501221 Li\n0.742046 0.809199 0.874380 Cr\n0.749019 0.316365 0.872773 Cr\n0.751651 0.563569 0.374320 Cr\n0.259690 0.690768 0.125466 Cr\n0.262092 0.441864 0.625856 Cr\n0.740110 0.060359 0.372718 Cr\n0.246725 0.935223 0.625750 Ga\n0.248892 0.177116 0.129058 Ga\n0.400055 0.905413 0.938137 O\n0.397699 0.412609 0.943027 O\n0.905929 0.042813 0.690353 O\n0.913152 0.782801 0.187292 O\n0.916725 0.537280 0.685407 O\n0.392901 0.158254 0.438611 O\n0.901924 0.286795 0.192535 O\n0.406682 0.665269 0.440984 O\n0.607599 0.338770 0.560859 O\n0.082794 0.721112 0.813528 O\n0.077230 0.190388 0.816152 O\n0.078891 0.440656 0.316149 O\n0.617603 0.862293 0.548585 O\n0.611113 0.595132 0.056913 O\n0.086445 0.970436 0.313475 O\n0.612498 0.101369 0.054150 O\n",
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"elements": [
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],
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"density_atomic": 0.10161069342232809,
"volume": 295.2445160009877,
"volume_molar": 5.9266801132534,
"formula_full": "Li6 Cr6 Ga2 O16",
"formula_reduced": "Li3Cr3GaO8",
"formula_anonymous": "AB3C3D8",
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"updated_at": "2021-11-28T01:35:40.233000Z",
"spacegroup": 1
},
{
"id": "mp-1204176",
"created_at": "2022-09-04T14:42:17.005035Z",
"structure_string": "In4 Sb4 H32 C8 S14 N4\n1.0\n3.551982 10.095059 0.000000\n-3.551982 10.095059 0.000000\n0.000000 9.687766 14.564944\nIn Sb H C S N\n4 4 32 8 14 4\ndirect\n0.270695 0.809082 0.110503 In\n0.190918 0.729305 0.389497 In\n0.729305 0.190918 0.889497 In\n0.809082 0.270695 0.610503 In\n0.230705 0.701844 0.953919 Sb\n0.298156 0.769295 0.546081 Sb\n0.769295 0.298156 0.046081 Sb\n0.701844 0.230705 0.453919 Sb\n0.309016 0.427517 0.832218 H\n0.572483 0.690984 0.667782 H\n0.690984 0.572483 0.167782 H\n0.427517 0.309016 0.332218 H\n0.154114 0.397358 0.917317 H\n0.602642 0.845886 0.582683 H\n0.845886 0.602642 0.082683 H\n0.397358 0.154114 0.417317 H\n0.993371 0.672184 0.788825 H\n0.327816 0.006629 0.711175 H\n0.006629 0.327816 0.211175 H\n0.672184 0.993371 0.288825 H\n0.017879 0.469324 0.811922 H\n0.530676 0.982121 0.688078 H\n0.982121 0.530676 0.188078 H\n0.469324 0.017879 0.311922 H\n0.193454 0.485990 0.718259 H\n0.514010 0.806546 0.781741 H\n0.806546 0.514010 0.281741 H\n0.485990 0.193454 0.218259 H\n0.491201 0.075011 0.899306 H\n0.924989 0.508799 0.600694 H\n0.508799 0.924989 0.100694 H\n0.075011 0.491201 0.399306 H\n0.497358 0.142281 0.779791 H\n0.857719 0.502642 0.720209 H\n0.502642 0.857719 0.220209 H\n0.142281 0.497358 0.279791 H\n0.328643 0.109517 0.869234 H\n0.890483 0.671357 0.630766 H\n0.671357 0.890483 0.130766 H\n0.109517 0.328643 0.369234 H\n0.100105 0.512243 0.787730 C\n0.487757 0.899895 0.712270 C\n0.899895 0.487757 0.212270 C\n0.512243 0.100105 0.287730 C\n0.401215 0.160182 0.849430 C\n0.839818 0.598785 0.650570 C\n0.598785 0.839818 0.150570 C\n0.160182 0.401215 0.349430 C\n0.418024 0.581976 0.250000 S\n0.581976 0.418024 0.750000 S\n0.065757 0.775656 0.108911 S\n0.224344 0.934243 0.391089 S\n0.934243 0.224344 0.891089 S\n0.775656 0.065757 0.608911 S\n0.944390 0.815801 0.927185 S\n0.184199 0.055610 0.572815 S\n0.055610 0.184199 0.072815 S\n0.815801 0.944390 0.427185 S\n0.408627 0.337848 0.011622 S\n0.662152 0.591373 0.488378 S\n0.591373 0.662152 0.988378 S\n0.337848 0.408627 0.511622 S\n0.238348 0.380930 0.850647 N\n0.619070 0.761652 0.649353 N\n0.761652 0.619070 0.149353 N\n0.380930 0.238348 0.350647 N\n",
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"formula_full": "In4 Sb4 H32 C8 S14 N4",
"formula_reduced": "In2Sb2H16C4S7N2",
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"energy": -327.92815704,
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"spacegroup": 15
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{
"id": "mp-865130",
"created_at": "2022-09-04T14:42:55.171147Z",
"structure_string": "Hf2 Mo1 Rh1\n1.0\n0.000000 3.278471 3.278471\n3.278471 0.000000 3.278471\n3.278471 3.278471 0.000000\nHf Mo Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Hf2 Mo1 Rh1",
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"spacegroup": 225
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{
"id": "mp-1290650",
"created_at": "2022-09-04T14:42:15.838120Z",
"structure_string": "V6 O8 F4\n1.0\n-4.678002 0.000113 -0.000160\n0.000151 4.670904 -6.142453\n0.000173 -4.696655 -3.091008\nV O F\n6 8 4\ndirect\n0.496411 0.332182 0.837951 V\n0.996410 0.334485 0.328678 V\n0.450656 0.993891 0.505929 V\n0.950710 0.672773 0.660709 V\n0.530163 0.670807 0.160271 V\n0.030096 0.995807 0.006399 V\n0.811140 0.443020 0.635758 O\n0.686996 0.436851 0.132023 O\n0.311111 0.223636 0.530856 O\n0.187062 0.229807 0.034666 O\n0.812003 0.768971 0.954806 O\n0.714585 0.776031 0.468980 O\n0.311985 0.897651 0.211993 O\n0.214548 0.890707 0.697665 O\n0.794512 0.093462 0.307991 F\n0.703483 0.093251 0.794824 F\n0.294548 0.573270 0.858708 F\n0.203581 0.573399 0.371792 F\n",
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{
"id": "mp-1208828",
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"structure_string": "V8 Pb8 F40\n1.0\n-7.502199 7.502199 3.801322\n7.502199 -7.502199 3.801322\n7.502199 7.502199 -3.801322\nV Pb F\n8 8 40\ndirect\n0.712243 0.712243 0.000000 V\n0.314680 0.795467 0.152924 V\n0.642543 0.161755 0.847076 V\n0.795467 0.642543 0.480788 V\n0.161755 0.314680 0.519212 V\n0.221352 0.221352 0.000000 V\n0.973863 0.473863 0.500000 V\n0.473863 0.973863 0.500000 V\n0.045558 0.763879 0.826675 Pb\n0.937204 0.218883 0.173325 Pb\n0.763879 0.937204 0.718320 Pb\n0.218883 0.045558 0.281680 Pb\n0.248059 0.565712 0.837392 Pb\n0.728320 0.410667 0.162608 Pb\n0.565712 0.728320 0.317653 Pb\n0.410667 0.248059 0.682347 Pb\n0.085527 0.691597 0.189471 F\n0.502126 0.896056 0.810529 F\n0.691597 0.502126 0.606070 F\n0.896056 0.085527 0.393930 F\n0.723779 0.223779 0.500000 F\n0.223779 0.723779 0.500000 F\n0.466355 0.466355 0.000000 F\n0.193784 0.541275 0.130114 F\n0.411161 0.063670 0.869886 F\n0.541275 0.411161 0.347491 F\n0.063670 0.193784 0.652509 F\n0.209823 0.721477 0.963105 F\n0.758372 0.246718 0.036895 F\n0.721477 0.758372 0.511654 F\n0.246718 0.209823 0.488346 F\n0.767947 0.414405 0.863550 F\n0.550855 0.904397 0.136450 F\n0.414405 0.550855 0.646458 F\n0.904397 0.767947 0.353542 F\n0.968099 0.968099 0.000000 F\n0.041802 0.593660 0.683546 F\n0.910115 0.358257 0.316454 F\n0.593660 0.910115 0.551858 F\n0.358257 0.041802 0.448142 F\n0.092235 0.259901 0.922325 F\n0.337576 0.169910 0.077675 F\n0.259901 0.337576 0.167666 F\n0.169910 0.092235 0.832334 F\n0.428670 0.850811 0.334786 F\n0.516026 0.093884 0.665214 F\n0.850811 0.516026 0.422142 F\n0.093884 0.428670 0.577858 F\n0.841751 0.672736 0.082181 F\n0.590555 0.759571 0.917819 F\n0.672736 0.590555 0.830984 F\n0.759571 0.841751 0.169016 F\n0.853219 0.237754 0.802728 F\n0.435026 0.050491 0.197272 F\n0.237754 0.435026 0.384535 F\n0.050491 0.853219 0.615465 F\n",
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