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{
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"results": [
{
"id": "mp-6675",
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"structure_string": "Na4 Zn2 Si4 O12\n1.0\n0.000000 3.774051 10.829157\n3.606887 0.000000 10.829157\n3.606887 3.774051 0.000000\nNa Zn Si O\n4 2 4 12\ndirect\n0.665659 0.179111 0.288003 Na\n0.288003 0.867227 0.665659 Na\n0.382773 0.961997 0.070889 Na\n0.070889 0.584341 0.382773 Na\n0.248569 0.751431 0.248569 Zn\n0.498569 0.001431 0.498569 Zn\n0.226440 0.607063 0.820098 Si\n0.820098 0.346399 0.226440 Si\n0.903601 0.429902 0.642937 Si\n0.642937 0.023560 0.903601 Si\n0.304130 0.659982 0.902353 O\n0.902353 0.133535 0.304130 O\n0.116465 0.347647 0.590018 O\n0.590018 0.945870 0.116465 O\n0.921523 0.837594 0.961256 O\n0.961256 0.279627 0.921523 O\n0.970373 0.288744 0.412406 O\n0.412406 0.328477 0.970373 O\n0.253255 0.590444 0.504514 O\n0.504514 0.651787 0.253255 O\n0.659556 0.996745 0.598213 O\n0.598213 0.745486 0.659556 O\n",
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{
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"formula_full": "Ta8 Fe2 S16",
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},
{
"id": "mp-569338",
"created_at": "2022-09-04T14:42:47.136303Z",
"structure_string": "Yb4 Al4 Pd4\n1.0\n4.255944 0.000000 0.000000\n0.000000 7.177613 0.000000\n0.000000 0.000000 7.912388\nYb Al Pd\n4 4 4\ndirect\n0.250000 0.027082 0.322824 Yb\n0.250000 0.527082 0.177176 Yb\n0.750000 0.972918 0.677176 Yb\n0.750000 0.472918 0.822824 Yb\n0.250000 0.141457 0.936115 Al\n0.250000 0.641457 0.563885 Al\n0.750000 0.858543 0.063885 Al\n0.750000 0.358543 0.436115 Al\n0.250000 0.282875 0.618376 Pd\n0.250000 0.782875 0.881624 Pd\n0.750000 0.717125 0.381624 Pd\n0.750000 0.217125 0.118376 Pd\n",
"nsites": 12,
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],
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"formula_full": "Yb4 Al4 Pd4",
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},
{
"id": "mp-557904",
"created_at": "2022-09-04T14:42:26.537776Z",
"structure_string": "Sb8 Se16 S8 N16 F48\n1.0\n16.975796 0.000000 0.000000\n0.000000 10.183657 0.000000\n0.000000 8.728604 10.718860\nSb Se S N F\n8 16 8 16 48\ndirect\n0.940778 0.425267 0.808587 Sb\n0.149712 0.889583 0.364314 Sb\n0.440778 0.574733 0.691413 Sb\n0.059222 0.574733 0.191413 Sb\n0.559222 0.425267 0.308587 Sb\n0.649712 0.110417 0.135686 Sb\n0.350288 0.889583 0.864314 Sb\n0.850288 0.110417 0.635686 Sb\n0.294201 0.173203 0.464927 Se\n0.114354 0.114567 0.531843 Se\n0.123252 0.277453 0.605030 Se\n0.694886 0.659522 0.464744 Se\n0.194886 0.340478 0.035256 Se\n0.376748 0.277453 0.105030 Se\n0.885646 0.885433 0.468157 Se\n0.794201 0.826797 0.035073 Se\n0.876748 0.722547 0.394970 Se\n0.385646 0.114567 0.031843 Se\n0.705799 0.826797 0.535073 Se\n0.805114 0.659522 0.964744 Se\n0.205799 0.173203 0.964927 Se\n0.623252 0.722547 0.894970 Se\n0.614354 0.885433 0.968157 Se\n0.305114 0.340478 0.535256 Se\n0.108118 0.912398 0.802807 S\n0.891882 0.087602 0.197193 S\n0.307877 0.538556 0.264720 S\n0.192123 0.538556 0.764720 S\n0.807877 0.461444 0.235280 S\n0.692123 0.461444 0.735280 S\n0.391882 0.912398 0.302807 S\n0.608118 0.087602 0.697193 S\n0.383682 0.092645 0.265573 N\n0.187917 0.535337 0.879374 N\n0.699152 0.642701 0.696394 N\n0.812083 0.464663 0.120626 N\n0.116318 0.092645 0.765573 N\n0.312083 0.535337 0.379374 N\n0.800848 0.642701 0.196394 N\n0.687917 0.464663 0.620626 N\n0.105628 0.918168 0.687071 N\n0.394372 0.918168 0.187071 N\n0.616318 0.907355 0.734427 N\n0.894372 0.081832 0.312929 N\n0.300848 0.357299 0.303606 N\n0.605628 0.081832 0.812929 N\n0.199152 0.357299 0.803606 N\n0.883682 0.907355 0.234427 N\n0.715853 0.047978 0.274447 F\n0.363650 0.663939 0.922008 F\n0.510815 0.697729 0.550839 F\n0.758510 0.181736 0.532946 F\n0.490080 0.365726 0.753770 F\n0.629918 0.555255 0.163341 F\n0.636350 0.336061 0.077992 F\n0.585278 0.154340 0.004021 F\n0.284147 0.952022 0.725553 F\n0.215853 0.952022 0.225553 F\n0.863650 0.336061 0.577992 F\n0.136350 0.663939 0.422008 F\n0.085278 0.845660 0.495979 F\n0.939879 0.032310 0.742619 F\n0.668395 0.883699 0.193476 F\n0.439879 0.967690 0.757381 F\n0.331605 0.116301 0.806524 F\n0.560121 0.032310 0.242619 F\n0.866343 0.456014 0.897895 F\n0.112963 0.777598 0.133162 F\n0.870082 0.555255 0.663341 F\n0.129918 0.444745 0.336659 F\n0.612963 0.222402 0.366838 F\n0.060121 0.967690 0.257381 F\n0.168395 0.116301 0.306524 F\n0.914722 0.154340 0.504021 F\n0.741490 0.181736 0.032946 F\n0.009920 0.365726 0.253770 F\n0.258510 0.818264 0.967054 F\n0.512626 0.597503 0.787069 F\n0.370082 0.444745 0.836659 F\n0.633657 0.456014 0.397895 F\n0.989185 0.697729 0.050839 F\n0.010815 0.302271 0.949161 F\n0.387037 0.777598 0.633162 F\n0.366343 0.543986 0.602105 F\n0.241490 0.818264 0.467054 F\n0.133657 0.543986 0.102105 F\n0.509920 0.634274 0.246230 F\n0.784147 0.047978 0.774447 F\n0.987374 0.597503 0.287069 F\n0.414722 0.845660 0.995979 F\n0.887037 0.222402 0.866838 F\n0.990080 0.634274 0.746230 F\n0.487374 0.402497 0.212931 F\n0.489185 0.302271 0.449161 F\n0.831605 0.883699 0.693476 F\n0.012626 0.402497 0.712931 F\n",
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"elements": [
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"S",
"N",
"F"
],
"chemical_system": "F-N-S-Sb-Se",
"density": 3.2529102642219283,
"density_atomic": 0.0518070333241223,
"volume": 1853.0302516917263,
"volume_molar": 11.624176050235214,
"formula_full": "Sb8 Se16 S8 N16 F48",
"formula_reduced": "SbSe2S(NF3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -489.82465746,
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"spacegroup": 14
},
{
"id": "mp-8244",
"created_at": "2022-09-04T14:42:42.156073Z",
"structure_string": "Ti5 Tl1 Se8\n1.0\n1.786979 9.451264 0.000000\n-1.786979 9.451264 0.000000\n0.000000 2.320354 8.948967\nTi Tl Se\n5 1 8\ndirect\n0.500000 0.500000 0.500000 Ti\n0.152387 0.152387 0.501579 Ti\n0.209071 0.209071 0.151110 Ti\n0.790929 0.790929 0.848890 Ti\n0.847613 0.847613 0.498421 Ti\n0.000000 0.000000 0.000000 Tl\n0.926712 0.926712 0.677945 Se\n0.339356 0.339356 0.998659 Se\n0.660644 0.660644 0.001341 Se\n0.742316 0.742316 0.338265 Se\n0.257684 0.257684 0.661735 Se\n0.414302 0.414302 0.319149 Se\n0.585698 0.585698 0.680851 Se\n0.073288 0.073288 0.322055 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.907533561317377,
"density_atomic": 0.04631437312869131,
"volume": 302.2819711086003,
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"formula_full": "Ti5 Tl1 Se8",
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{
"id": "mp-541538",
"created_at": "2022-09-04T14:42:44.179447Z",
"structure_string": "K16 Cd8 Si8 O32\n1.0\n5.692951 0.000000 0.000000\n0.000000 11.446535 0.000000\n0.000000 0.000000 16.230325\nK Cd Si O\n16 8 8 32\ndirect\n0.489518 0.991282 0.940232 K\n0.510482 0.008718 0.440232 K\n0.510482 0.491282 0.940232 K\n0.489518 0.508718 0.440232 K\n0.461120 0.739171 0.820253 K\n0.538880 0.260829 0.320253 K\n0.538880 0.239171 0.820253 K\n0.461120 0.760829 0.320253 K\n0.005219 0.014529 0.059963 K\n0.994781 0.985471 0.559963 K\n0.994781 0.514529 0.059963 K\n0.005219 0.485471 0.559963 K\n0.047471 0.272000 0.187088 K\n0.952529 0.728000 0.687088 K\n0.952529 0.772000 0.187088 K\n0.047471 0.228000 0.687088 K\n0.990052 0.988626 0.811799 Cd\n0.009948 0.011374 0.311799 Cd\n0.009948 0.488626 0.811799 Cd\n0.990052 0.511374 0.311799 Cd\n0.535128 0.258188 0.064437 Cd\n0.464872 0.741812 0.564437 Cd\n0.464872 0.758188 0.064437 Cd\n0.535128 0.241812 0.564437 Cd\n0.514635 0.007887 0.190013 Si\n0.485365 0.992113 0.690013 Si\n0.485365 0.507887 0.190013 Si\n0.514635 0.492113 0.690013 Si\n0.977200 0.732263 0.933409 Si\n0.022800 0.267737 0.433409 Si\n0.022800 0.232263 0.933409 Si\n0.977200 0.767737 0.433409 Si\n0.723073 0.693260 0.974911 O\n0.276927 0.306740 0.474911 O\n0.276927 0.193260 0.974911 O\n0.723073 0.806740 0.474911 O\n0.122612 0.610465 0.910307 O\n0.877388 0.389535 0.410307 O\n0.877388 0.110465 0.910307 O\n0.122612 0.889535 0.410307 O\n0.929228 0.806115 0.847366 O\n0.070772 0.193885 0.347366 O\n0.070772 0.306115 0.847366 O\n0.929228 0.693885 0.347366 O\n0.355559 0.030646 0.777683 O\n0.644441 0.969354 0.277683 O\n0.644441 0.530646 0.777683 O\n0.355559 0.469354 0.277683 O\n0.860378 0.309089 0.998705 O\n0.139622 0.690911 0.498705 O\n0.139622 0.809089 0.998705 O\n0.860378 0.190911 0.498705 O\n0.395040 0.426639 0.111370 O\n0.604960 0.573361 0.611370 O\n0.604960 0.926639 0.111370 O\n0.395040 0.073361 0.611370 O\n0.588395 0.146422 0.171882 O\n0.411605 0.853578 0.671882 O\n0.411605 0.646422 0.171882 O\n0.588395 0.353578 0.671882 O\n0.227736 0.988553 0.200587 O\n0.772264 0.011447 0.700587 O\n0.772264 0.488553 0.200587 O\n0.227736 0.511447 0.700587 O\n",
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"volume": 1057.642033940695,
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"formula_full": "K16 Cd8 Si8 O32",
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{
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"structure_string": "Eu1 Tl3\n1.0\n4.948698 0.000000 0.000000\n0.000000 4.948698 0.000000\n0.000000 0.000000 4.948698\nEu Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n",
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"formula_full": "Eu1 Tl3",
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{
"id": "mp-1078793",
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"structure_string": "Th2 Ge4 Pt4\n1.0\n4.367496 0.000000 0.000000\n0.000000 4.367496 0.000000\n0.000000 0.000000 10.190208\nTh Ge Pt\n2 4 4\ndirect\n0.000000 0.500000 0.245175 Th\n0.500000 0.000000 0.754825 Th\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.865908 Ge\n0.500000 0.000000 0.134092 Ge\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.624699 Pt\n0.500000 0.000000 0.375301 Pt\n",
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{
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{
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{
"id": "mp-1198976",
"created_at": "2022-09-04T14:42:26.829440Z",
"structure_string": "Ba12 Ga4 S16 Cl4\n1.0\n8.545632 0.000000 0.000000\n0.000000 9.665716 0.000000\n0.000000 0.000000 12.420178\nBa Ga S Cl\n12 4 16 4\ndirect\n0.413673 0.750000 0.480911 Ba\n0.086327 0.750000 0.980911 Ba\n0.586327 0.250000 0.519089 Ba\n0.913673 0.250000 0.019089 Ba\n0.084527 0.480076 0.667746 Ba\n0.415473 0.019924 0.167746 Ba\n0.915473 0.980076 0.332254 Ba\n0.584527 0.519924 0.832254 Ba\n0.915473 0.519924 0.332254 Ba\n0.584527 0.980076 0.832254 Ba\n0.084527 0.019924 0.667746 Ba\n0.415473 0.480076 0.167746 Ba\n0.810854 0.750000 0.606161 Ga\n0.689146 0.750000 0.106161 Ga\n0.189146 0.250000 0.393839 Ga\n0.310854 0.250000 0.893839 Ga\n0.313226 0.451296 0.426926 S\n0.186774 0.048704 0.926926 S\n0.686774 0.951296 0.573074 S\n0.813226 0.548704 0.073074 S\n0.686774 0.548704 0.573074 S\n0.813226 0.951296 0.073074 S\n0.313226 0.048704 0.426926 S\n0.186774 0.451296 0.926926 S\n0.637084 0.750000 0.287040 S\n0.862916 0.750000 0.787040 S\n0.362916 0.250000 0.712960 S\n0.137084 0.250000 0.212960 S\n0.036272 0.750000 0.506564 S\n0.463728 0.750000 0.006564 S\n0.963728 0.250000 0.493436 S\n0.536272 0.250000 0.993436 S\n0.332799 0.750000 0.730331 Cl\n0.167201 0.750000 0.230331 Cl\n0.667201 0.250000 0.269669 Cl\n0.832799 0.250000 0.769669 Cl\n",
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{
"id": "mp-1198595",
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"structure_string": "Li2 B12 H20 O4\n1.0\n4.690614 5.500006 0.000000\n-4.690614 5.500006 0.000000\n0.000000 3.518466 6.507514\nLi B H O\n2 12 20 4\ndirect\n0.644245 0.644245 0.482203 Li\n0.355755 0.355755 0.517797 Li\n0.195087 0.006251 0.786850 B\n0.006251 0.195088 0.786850 B\n0.804912 0.993749 0.213150 B\n0.993749 0.804912 0.213150 B\n0.220663 0.914368 0.033912 B\n0.914368 0.220663 0.033912 B\n0.779337 0.085632 0.966088 B\n0.085632 0.779337 0.966088 B\n0.828760 0.828760 0.076235 B\n0.171240 0.171240 0.923765 B\n0.047169 0.047169 0.187750 B\n0.952831 0.952831 0.812250 B\n0.700138 0.247347 0.617636 H\n0.247347 0.700138 0.617636 H\n0.299862 0.752653 0.382364 H\n0.752653 0.299862 0.382364 H\n0.716281 0.551866 0.838195 H\n0.551866 0.716281 0.838195 H\n0.283719 0.448134 0.161805 H\n0.448134 0.283719 0.161805 H\n0.334810 0.012358 0.634379 H\n0.012358 0.334810 0.634379 H\n0.665190 0.987642 0.365621 H\n0.987642 0.665190 0.365621 H\n0.378243 0.854356 0.057205 H\n0.854356 0.378243 0.057205 H\n0.621757 0.145644 0.942795 H\n0.145644 0.621757 0.942795 H\n0.706547 0.706547 0.131958 H\n0.293453 0.293453 0.868042 H\n0.080751 0.080751 0.319599 H\n0.919249 0.919249 0.680401 H\n0.662251 0.337749 0.500000 O\n0.337749 0.662251 0.500000 O\n0.623911 0.623911 0.765881 O\n0.376089 0.376089 0.234119 O\n",
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]
}