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{
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"results": [
{
"id": "mp-1228808",
"created_at": "2022-09-04T14:39:27.886119Z",
"structure_string": "Bi44 Se48 Cl36\n1.0\n0.034675 -8.271952 -0.009341\n-12.287596 -4.084032 0.178652\n-0.233485 -0.041672 -37.171905\nBi Se Cl\n44 48 36\ndirect\n0.242446 0.519473 0.296621 Bi\n0.757554 0.480527 0.703379 Bi\n0.551544 0.897332 0.618685 Bi\n0.448456 0.102668 0.381315 Bi\n0.448357 0.108865 0.719737 Bi\n0.551643 0.891135 0.280263 Bi\n0.392631 0.210655 0.486856 Bi\n0.607369 0.789345 0.513144 Bi\n0.193248 0.608376 0.090798 Bi\n0.806752 0.391624 0.909202 Bi\n0.641001 0.220394 0.600645 Bi\n0.138644 0.220127 0.600649 Bi\n0.358999 0.779606 0.399355 Bi\n0.861356 0.779873 0.399351 Bi\n0.100479 0.781919 0.900741 Bi\n0.899521 0.218081 0.099259 Bi\n0.507827 0.486910 0.200541 Bi\n0.007845 0.480811 0.203651 Bi\n0.492173 0.513090 0.799459 Bi\n0.992155 0.519189 0.796349 Bi\n0.618056 0.781972 0.900662 Bi\n0.381944 0.218028 0.099338 Bi\n0.742338 0.511663 0.298591 Bi\n0.257662 0.488337 0.701409 Bi\n0.907572 0.182978 0.506341 Bi\n0.092428 0.817022 0.493659 Bi\n0.948571 0.105220 0.719053 Bi\n0.051429 0.894780 0.280947 Bi\n0.562073 0.392361 0.410296 Bi\n0.049580 0.391565 0.410296 Bi\n0.437927 0.607639 0.589704 Bi\n0.950420 0.608435 0.589704 Bi\n0.302238 0.890769 0.780773 Bi\n0.801992 0.893036 0.780084 Bi\n0.697762 0.109231 0.219227 Bi\n0.198008 0.106964 0.219916 Bi\n0.694739 0.607545 0.090835 Bi\n0.305261 0.392455 0.909165 Bi\n0.198948 0.101812 0.882291 Bi\n0.801052 0.898188 0.117709 Bi\n0.351691 0.799062 0.004795 Bi\n0.851011 0.800926 0.006923 Bi\n0.648309 0.200938 0.995205 Bi\n0.148989 0.199074 0.993077 Bi\n0.652308 0.685146 0.968389 Se\n0.347692 0.314854 0.031611 Se\n0.160630 0.685478 0.968426 Se\n0.839370 0.314522 0.031574 Se\n0.192234 0.619128 0.229682 Se\n0.807766 0.380872 0.770318 Se\n0.452499 0.591847 0.039899 Se\n0.956146 0.585215 0.039076 Se\n0.547501 0.408153 0.960101 Se\n0.043854 0.414785 0.960924 Se\n0.293732 0.916088 0.925952 Se\n0.794335 0.914764 0.926027 Se\n0.706268 0.083912 0.074048 Se\n0.205665 0.085236 0.073973 Se\n0.657997 0.175409 0.425333 Se\n0.164814 0.174603 0.425481 Se\n0.342003 0.824591 0.574667 Se\n0.835186 0.825397 0.574519 Se\n0.694760 0.116692 0.772294 Se\n0.193051 0.114612 0.771855 Se\n0.305240 0.883308 0.227706 Se\n0.806949 0.885388 0.228145 Se\n0.457547 0.081906 0.574926 Se\n0.542453 0.918094 0.425074 Se\n0.557768 0.884389 0.727741 Se\n0.442232 0.115611 0.272259 Se\n0.088959 0.824913 0.075229 Se\n0.911041 0.175087 0.924771 Se\n0.290380 0.422186 0.461017 Se\n0.709620 0.577814 0.538983 Se\n0.588680 0.824049 0.075184 Se\n0.411320 0.175951 0.924816 Se\n0.055774 0.881694 0.727714 Se\n0.944226 0.118306 0.272286 Se\n0.555801 0.382641 0.269096 Se\n0.059189 0.380165 0.269977 Se\n0.444199 0.617359 0.730904 Se\n0.940811 0.619835 0.730023 Se\n0.590672 0.313848 0.533133 Se\n0.097314 0.314512 0.533140 Se\n0.409328 0.686152 0.466867 Se\n0.902686 0.685488 0.466860 Se\n0.801057 0.400136 0.461510 Se\n0.198943 0.599864 0.538490 Se\n0.956409 0.083547 0.576309 Se\n0.043591 0.916453 0.423691 Se\n0.693350 0.616839 0.230909 Se\n0.306650 0.383161 0.769091 Se\n0.445713 0.601299 0.885300 Cl\n0.943455 0.607462 0.885730 Cl\n0.554287 0.398701 0.114700 Cl\n0.056545 0.392538 0.114270 Cl\n0.510102 0.960152 0.834795 Cl\n0.489898 0.039849 0.165205 Cl\n0.841878 0.312655 0.192337 Cl\n0.158122 0.687345 0.807663 Cl\n0.087735 0.326638 0.852209 Cl\n0.582979 0.334958 0.851650 Cl\n0.912265 0.673362 0.147791 Cl\n0.417021 0.665042 0.148350 Cl\n0.339162 0.312070 0.192674 Cl\n0.660838 0.687930 0.807326 Cl\n0.027332 0.959710 0.834499 Cl\n0.972668 0.040290 0.165501 Cl\n0.307025 0.392328 0.615258 Cl\n0.692975 0.607672 0.384742 Cl\n0.729278 0.040947 0.665514 Cl\n0.232996 0.039622 0.665537 Cl\n0.270722 0.959053 0.334486 Cl\n0.767004 0.960378 0.334463 Cl\n0.335414 0.329097 0.351974 Cl\n0.664586 0.670903 0.648026 Cl\n0.807707 0.390506 0.615066 Cl\n0.192293 0.609494 0.384934 Cl\n0.834057 0.334908 0.352398 Cl\n0.165943 0.665092 0.647602 Cl\n-0.000000 -0.000000 0.000000 Cl\n0.244962 0.000270 0.499977 Cl\n0.755038 0.999730 0.500023 Cl\n0.500000 -0.000000 0.000000 Cl\n0.408314 0.687707 0.307563 Cl\n0.910196 0.688815 0.307344 Cl\n0.591686 0.312293 0.692437 Cl\n0.089804 0.311185 0.692656 Cl\n",
"nsites": 128,
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"elements": [
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],
"chemical_system": "Bi-Cl-Se",
"density": 6.258648564642566,
"density_atomic": 0.033827932247966076,
"volume": 3783.855278582571,
"volume_molar": 17.802272736791604,
"formula_full": "Bi44 Se48 Cl36",
"formula_reduced": "Bi11(Se4Cl3)3",
"formula_anonymous": "A9B11C12",
"energy": -526.96791067,
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"updated_at": "2021-11-28T01:34:37.363000Z",
"spacegroup": 2
},
{
"id": "mp-1112063",
"created_at": "2022-09-04T14:47:17.854260Z",
"structure_string": "K2 Sm1 Au1 Cl6\n1.0\n0.000000 5.423527 5.423527\n5.423527 0.000000 5.423527\n5.423527 5.423527 0.000000\nK Sm Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Au\n0.752396 0.247604 0.247604 Cl\n0.247604 0.247604 0.752396 Cl\n0.247604 0.752396 0.752396 Cl\n0.247604 0.752396 0.247604 Cl\n0.752396 0.247604 0.752396 Cl\n0.752396 0.752396 0.247604 Cl\n",
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"elements": [
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"Cl"
],
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"density": 3.3216853919634644,
"density_atomic": 0.03134184689009397,
"volume": 319.0622440045369,
"volume_molar": 19.214377445967877,
"formula_full": "K2 Sm1 Au1 Cl6",
"formula_reduced": "K2SmAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.16795721,
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"updated_at": "2021-11-28T01:38:01.909000Z",
"spacegroup": 225
},
{
"id": "mp-28020",
"created_at": "2022-09-04T14:45:56.211069Z",
"structure_string": "Al2 Cu2 Cl8\n1.0\n5.555902 0.000000 0.000000\n0.000000 5.555902 0.000000\n0.000000 0.000000 10.084060\nAl Cu Cl\n2 2 8\ndirect\n0.000000 0.500000 0.250000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.272988 0.226479 0.872547 Cl\n0.727012 0.773521 0.872547 Cl\n0.226479 0.272988 0.372547 Cl\n0.272988 0.773521 0.627453 Cl\n0.727012 0.226479 0.627453 Cl\n0.226479 0.727012 0.127453 Cl\n0.773521 0.272988 0.127453 Cl\n0.773521 0.727012 0.372547 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.478892202166845,
"density_atomic": 0.03855109087009437,
"volume": 311.2752383696847,
"volume_molar": 15.621194171373284,
"formula_full": "Al2 Cu2 Cl8",
"formula_reduced": "AlCuCl4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:37:10.296000Z",
"spacegroup": 112
},
{
"id": "mp-766966",
"created_at": "2022-09-04T14:46:21.663799Z",
"structure_string": "K8 In4 H8 Cl20 O4\n1.0\n7.344909 0.000000 0.000000\n0.000000 10.055807 0.000000\n0.000000 0.000000 14.155429\nK In H Cl O\n8 4 8 20 4\ndirect\n0.358996 0.000277 0.147475 K\n0.358996 0.499723 0.147475 K\n0.858996 0.999723 0.352525 K\n0.858996 0.500277 0.352525 K\n0.141004 0.499723 0.647475 K\n0.141004 0.000277 0.647475 K\n0.641004 0.999723 0.852525 K\n0.641004 0.500277 0.852525 K\n0.813205 0.250000 0.113357 In\n0.313205 0.750000 0.386643 In\n0.686795 0.250000 0.613357 In\n0.186795 0.750000 0.886643 In\n0.957140 0.829810 0.047243 H\n0.957140 0.670190 0.047243 H\n0.457140 0.170190 0.452757 H\n0.457140 0.329810 0.452757 H\n0.542860 0.670190 0.547243 H\n0.542860 0.829810 0.547243 H\n0.042860 0.170190 0.952757 H\n0.042860 0.329810 0.952757 H\n0.541659 0.250000 0.002417 Cl\n0.815385 0.998638 0.105977 Cl\n0.815385 0.501362 0.105977 Cl\n0.090016 0.250000 0.217763 Cl\n0.105186 0.750000 0.243980 Cl\n0.605186 0.250000 0.256020 Cl\n0.590016 0.750000 0.282237 Cl\n0.315385 0.498638 0.394023 Cl\n0.315385 0.001362 0.394023 Cl\n0.041659 0.750000 0.497583 Cl\n0.958341 0.250000 0.502417 Cl\n0.684615 0.998638 0.605977 Cl\n0.684615 0.501362 0.605977 Cl\n0.409984 0.250000 0.717763 Cl\n0.394814 0.750000 0.743980 Cl\n0.894814 0.250000 0.756020 Cl\n0.909984 0.750000 0.782237 Cl\n0.184615 0.498638 0.894023 Cl\n0.184615 0.001362 0.894023 Cl\n0.458341 0.750000 0.997583 Cl\n0.996447 0.750000 0.011997 O\n0.496447 0.250000 0.488003 O\n0.503553 0.750000 0.511997 O\n0.003553 0.250000 0.988003 O\n",
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"formula_full": "K8 In4 H8 Cl20 O4",
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{
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"structure_string": "Li2 Cu1 Au1 F6\n1.0\n0.000000 4.203137 4.203137\n4.203137 0.000000 4.203137\n4.203137 4.203137 0.000000\nLi Cu Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.735027 0.264973 0.264973 F\n0.264973 0.264973 0.735027 F\n0.264973 0.735027 0.735027 F\n0.264973 0.735027 0.264973 F\n0.735027 0.264973 0.735027 F\n0.735027 0.735027 0.264973 F\n",
"nsites": 10,
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"volume": 148.50826812911978,
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"formula_full": "Li2 Cu1 Au1 F6",
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"energy": -41.16587128,
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{
"id": "mp-1094855",
"created_at": "2022-09-04T14:46:19.531351Z",
"structure_string": "La3 Mg1\n1.0\n5.116682 0.000000 0.000000\n0.000000 5.116682 0.000000\n0.000000 0.000000 5.116682\nLa Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n",
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{
"id": "mp-17945",
"created_at": "2022-09-04T14:39:40.781371Z",
"structure_string": "Rb4 P4 Se24\n1.0\n7.060109 0.000000 0.000000\n0.000000 11.785535 0.000000\n0.000000 0.000000 12.378502\nRb P Se\n4 4 24\ndirect\n0.681919 0.633499 0.373806 Rb\n0.318081 0.133499 0.626194 Rb\n0.318081 0.633499 0.873806 Rb\n0.681919 0.133499 0.126194 Rb\n0.287631 0.813265 0.167591 P\n0.287631 0.313265 0.332409 P\n0.712369 0.813265 0.667591 P\n0.712369 0.313265 0.832409 P\n0.084273 0.176062 0.355579 Se\n0.084273 0.676062 0.144421 Se\n0.915727 0.176062 0.855579 Se\n0.915727 0.676062 0.644421 Se\n0.188284 0.983491 0.088944 Se\n0.811716 0.483491 0.911056 Se\n0.811716 0.983491 0.588944 Se\n0.188284 0.483491 0.411056 Se\n0.240234 0.942806 0.904137 Se\n0.759766 0.442806 0.095863 Se\n0.759766 0.942806 0.404137 Se\n0.240234 0.442806 0.595863 Se\n0.556347 0.020287 0.868529 Se\n0.443653 0.520287 0.131471 Se\n0.443653 0.020287 0.368529 Se\n0.556347 0.520287 0.631471 Se\n0.748874 0.851998 0.847424 Se\n0.251126 0.351998 0.152576 Se\n0.251126 0.851998 0.347424 Se\n0.748874 0.351998 0.652576 Se\n0.580506 0.780502 0.122772 Se\n0.419494 0.280502 0.877228 Se\n0.419494 0.780502 0.622772 Se\n0.580506 0.280502 0.377228 Se\n",
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{
"id": "mp-1094172",
"created_at": "2022-09-04T14:40:22.288308Z",
"structure_string": "La3 Mg1\n1.0\n-1.853597 3.137519 5.834952\n1.853597 -3.137519 5.834952\n1.853597 3.137519 -5.834952\nLa Mg\n3 1\ndirect\n0.149513 0.500000 0.649513 La\n0.273913 0.266601 0.007312 La\n0.740712 0.733399 0.007312 La\n0.669197 0.000000 0.669197 Mg\n",
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{
"id": "mp-1195633",
"created_at": "2022-09-04T14:39:37.719885Z",
"structure_string": "Cs8 Mg4 Sn12 Se32\n1.0\n8.202843 0.000000 0.000000\n0.000000 13.778704 0.000000\n0.000000 0.000000 18.858094\nCs Mg Sn Se\n8 4 12 32\ndirect\n0.751039 0.633319 0.053365 Cs\n0.748961 0.366681 0.553365 Cs\n0.251039 0.866681 0.946635 Cs\n0.248961 0.133319 0.446635 Cs\n0.244386 0.809899 0.342953 Cs\n0.255614 0.190101 0.842953 Cs\n0.744386 0.690101 0.657047 Cs\n0.755614 0.309899 0.157047 Cs\n0.985734 0.501749 0.347387 Mg\n0.514266 0.498251 0.847387 Mg\n0.485734 0.998251 0.652613 Mg\n0.014266 0.001749 0.152613 Mg\n0.763652 0.046907 0.320062 Sn\n0.736348 0.953093 0.820062 Sn\n0.263652 0.453093 0.679938 Sn\n0.236348 0.546907 0.179938 Sn\n0.731953 0.937282 0.484694 Sn\n0.768047 0.062718 0.984694 Sn\n0.231953 0.562718 0.515306 Sn\n0.268047 0.437282 0.015306 Sn\n0.511371 0.982768 0.151892 Sn\n0.988629 0.017232 0.651892 Sn\n0.011371 0.517232 0.848108 Sn\n0.488629 0.482768 0.348108 Sn\n0.980774 0.611143 0.234825 Se\n0.519226 0.388857 0.734825 Se\n0.480774 0.888857 0.765175 Se\n0.019226 0.111143 0.265175 Se\n0.975228 0.618192 0.456264 Se\n0.524772 0.381808 0.956264 Se\n0.475228 0.881808 0.543736 Se\n0.024772 0.118192 0.043736 Se\n0.768227 0.881973 0.155924 Se\n0.731773 0.118027 0.655924 Se\n0.268227 0.618027 0.844076 Se\n0.231773 0.381973 0.344076 Se\n0.758955 0.620916 0.851664 Se\n0.741045 0.379084 0.351664 Se\n0.258955 0.879084 0.148336 Se\n0.241045 0.120916 0.648336 Se\n0.756973 0.866082 0.357316 Se\n0.743027 0.133918 0.857316 Se\n0.256973 0.633918 0.642684 Se\n0.243027 0.366082 0.142684 Se\n0.737679 0.118613 0.448306 Se\n0.762321 0.881387 0.948306 Se\n0.237679 0.381387 0.551694 Se\n0.262321 0.618613 0.051694 Se\n0.504078 0.600537 0.239512 Se\n0.995922 0.399463 0.739512 Se\n0.004078 0.899463 0.760488 Se\n0.495922 0.100537 0.260488 Se\n0.500180 0.608698 0.451974 Se\n0.999820 0.391302 0.951974 Se\n0.000180 0.891302 0.548026 Se\n0.499820 0.108698 0.048026 Se\n",
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],
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"formula_full": "Cs8 Mg4 Sn12 Se32",
"formula_reduced": "Cs2MgSn3Se8",
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"updated_at": "2021-11-28T01:34:33.116000Z",
"spacegroup": 19
},
{
"id": "mp-856325",
"created_at": "2022-09-04T14:44:11.640728Z",
"structure_string": "Li14 Fe2 O8 F4\n1.0\n5.527047 0.000000 0.000000\n-2.718498 -5.230871 0.000000\n0.296193 2.830578 -9.528787\nLi Fe O F\n14 2 8 4\ndirect\n0.024248 0.154893 0.773271 Li\n0.496763 0.146704 0.248555 Li\n0.534995 0.438926 0.617972 Li\n0.968019 0.561235 0.880940 Li\n0.023571 0.180590 0.557809 Li\n0.536423 0.287304 0.043681 Li\n0.985717 0.332831 0.323574 Li\n0.467734 0.779211 0.942448 Li\n0.967861 0.752747 0.459442 Li\n0.008788 0.403148 0.121574 Li\n0.495466 0.610083 0.385134 Li\n0.437683 0.799929 0.731565 Li\n0.027422 0.870231 0.249885 Li\n0.521034 0.675388 0.175742 Li\n0.060818 0.959052 0.023369 Fe\n0.495951 0.089295 0.456077 Fe\n0.301193 0.856145 0.196689 O\n0.168406 0.812585 0.961203 O\n0.675727 0.881948 0.446416 O\n0.735281 0.558900 0.111662 O\n0.242849 0.424902 0.900235 O\n0.330941 0.153722 0.536343 O\n0.214464 0.164897 0.298100 O\n0.786532 0.496450 0.380303 O\n0.207212 0.487740 0.611094 F\n0.798727 0.861037 0.708338 F\n0.805533 0.138828 0.066026 F\n0.680647 0.121281 0.792552 F\n",
"nsites": 28,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.4885109643294085,
"density_atomic": 0.10163732928910546,
"volume": 275.4893324710897,
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"formula_full": "Li14 Fe2 O8 F4",
"formula_reduced": "Li7Fe(O2F)2",
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"energy": -115.25659023,
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"spacegroup": 1
},
{
"id": "mp-733788",
"created_at": "2022-09-04T14:42:59.589545Z",
"structure_string": "Sr2 Sn4 Cl12 O10\n1.0\n8.105522 5.437774 0.000000\n-8.105522 5.437774 0.000000\n0.000000 4.596314 9.512612\nSr Sn Cl O\n2 4 12 10\ndirect\n0.094978 0.905022 0.750000 Sr\n0.905022 0.094978 0.250000 Sr\n0.624535 0.797737 0.905005 Sn\n0.202263 0.375465 0.594995 Sn\n0.375465 0.202263 0.094995 Sn\n0.797737 0.624535 0.405005 Sn\n0.532273 0.858699 0.716723 Cl\n0.141301 0.467727 0.783277 Cl\n0.467727 0.141301 0.283277 Cl\n0.858699 0.532273 0.216723 Cl\n0.388973 0.588987 0.080583 Cl\n0.411013 0.611027 0.419417 Cl\n0.611027 0.411013 0.919417 Cl\n0.588987 0.388973 0.580583 Cl\n0.326513 0.000088 0.000369 Cl\n0.999912 0.673487 0.499631 Cl\n0.673487 0.999912 0.999631 Cl\n0.000088 0.326513 0.500369 Cl\n0.820361 0.792430 0.833210 O\n0.207570 0.179639 0.666790 O\n0.179639 0.207570 0.166790 O\n0.792430 0.820361 0.333210 O\n0.988907 0.930090 0.018476 O\n0.069910 0.011093 0.481524 O\n0.011093 0.069910 0.981524 O\n0.930090 0.988907 0.518476 O\n0.246961 0.753039 0.750000 O\n0.753039 0.246961 0.250000 O\n",
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"elements": [
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],
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"density": 2.4466026443114504,
"density_atomic": 0.03339074506575071,
"volume": 838.5557119155134,
"volume_molar": 18.035359043775824,
"formula_full": "Sr2 Sn4 Cl12 O10",
"formula_reduced": "SrSn2Cl6O5",
"formula_anonymous": "AB2C5D6",
"energy": -115.25296881,
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"spacegroup": 15
},
{
"id": "mp-1233304",
"created_at": "2022-09-04T14:42:22.082520Z",
"structure_string": "Rb2 Ba8 Mg1 Sb6 O2\n1.0\n8.574729 -0.265637 -3.974408\n-2.129712 8.578274 -3.742342\n-0.237586 0.002091 10.161896\nRb Ba Mg Sb O\n2 8 1 6 2\ndirect\n0.006998 0.005351 0.007485 Rb\n0.439013 0.395214 0.896381 Rb\n0.501719 0.684442 0.698387 Ba\n0.187578 0.956114 0.670724 Ba\n0.870809 0.102761 0.370034 Ba\n0.987437 0.550738 0.749017 Ba\n0.496161 0.310175 0.291814 Ba\n0.704782 0.203292 0.700096 Ba\n0.006168 0.476266 0.280723 Ba\n0.295020 0.783047 0.287835 Ba\n0.658700 0.735074 0.188420 Mg\n0.843588 0.661434 0.033624 Sb\n0.613311 0.095250 0.992491 Sb\n0.134423 0.351375 0.985811 Sb\n0.412171 0.882246 0.027042 Sb\n0.270742 0.234720 0.474246 Sb\n0.743249 0.766617 0.503199 Sb\n0.767276 0.301470 0.525254 O\n0.246569 0.725844 0.492415 O\n",
"nsites": 19,
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"elements": [
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"Ba",
"Mg",
"Sb",
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],
"chemical_system": "Ba-Mg-O-Rb-Sb",
"density": 4.655609273694828,
"density_atomic": 0.025904199764763956,
"volume": 733.4717988796799,
"volume_molar": 23.247739033388648,
"formula_full": "Rb2 Ba8 Mg1 Sb6 O2",
"formula_reduced": "Rb2Ba8Mg(Sb3O)2",
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"energy": -78.20692850999998,
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"updated_at": "2021-11-28T01:35:47.165000Z",
"spacegroup": 1
}
]
}