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"results": [
{
"id": "oqmd-688371",
"created_at": "2022-09-04T15:52:20.688444Z",
"updated_at": "2022-09-04T15:52:20.688480Z",
"structure_string": "Ga1 Si6 Bi1 H54 C18 N4 Cl4\n1.0\n9.195195 0.000000 0.000000\n0.380884 9.641185 0.000000\n4.331141 3.604706 10.640459\nBi C Cl Ga H N Si\n1 18 4 1 54 4 6\ndirect\n0.355395 0.367161 0.123928 Bi\n0.650446 0.633663 0.004816 C\n0.738083 0.205155 0.153104 C\n0.537056 0.915357 0.231705 C\n0.083731 0.072507 0.262060 C\n0.469867 0.411157 0.391555 C\n0.570475 0.024395 0.431581 C\n0.132186 0.879160 0.501375 C\n0.116894 0.416989 0.504635 C\n0.922365 0.131843 0.510310 C\n0.414821 0.624954 0.633791 C\n0.260910 0.163257 0.635378 C\n0.593173 0.294151 0.697115 C\n0.659248 0.807208 0.740851 C\n0.849954 0.544179 0.777923 C\n0.254595 0.723543 0.860594 C\n0.748995 0.139910 0.878515 C\n0.192832 0.406685 0.879778 C\n0.404057 0.061692 0.948926 C\n0.952046 0.868791 0.069137 Cl\n0.953784 0.475578 0.200230 Cl\n0.238103 0.708786 0.200386 Cl\n0.834015 0.694391 0.403862 Cl\n0.991392 0.691329 0.217930 Ga\n0.381261 0.015414 0.049885 H\n0.542557 0.679902 0.050628 H\n0.721946 0.264978 0.064812 H\n0.660756 0.528464 0.071201 H\n0.839245 0.140366 0.130212 H\n0.538790 0.939556 0.135929 H\n0.766553 0.286502 0.190394 H\n0.182672 0.030800 0.201220 H\n0.064191 0.182583 0.207917 H\n0.635330 0.848815 0.238434 H\n0.979176 0.001271 0.285545 H\n0.428153 0.847723 0.295971 H\n0.465454 0.499259 0.308782 H\n0.573117 0.352304 0.360014 H\n0.088883 0.468440 0.420505 H\n0.665534 0.950897 0.429291 H\n0.241999 0.840134 0.450677 H\n0.489245 0.465655 0.453284 H\n0.595888 0.115305 0.460083 H\n0.900970 0.243074 0.461630 H\n0.461903 0.961774 0.502976 H\n0.036394 0.802449 0.516097 H\n0.823230 0.056982 0.528537 H\n0.153434 0.506011 0.530450 H\n0.009200 0.359646 0.581282 H\n0.491435 0.726791 0.590904 H\n0.479792 0.544070 0.593214 H\n0.133288 0.874142 0.593641 H\n0.923937 0.128873 0.601842 H\n0.313050 0.646953 0.604961 H\n0.359320 0.095043 0.634116 H\n0.669422 0.804463 0.647831 H\n0.676963 0.391546 0.648059 H\n0.641670 0.209762 0.653323 H\n0.153022 0.090041 0.676096 H\n0.484285 0.322045 0.680879 H\n0.862667 0.533761 0.686602 H\n0.250794 0.225133 0.700257 H\n0.762065 0.874161 0.727446 H\n0.948175 0.618911 0.762116 H\n0.555135 0.862978 0.777154 H\n0.307812 0.830203 0.790661 H\n0.850149 0.221647 0.827427 H\n0.107851 0.435200 0.832815 H\n0.770860 0.053349 0.833999 H\n0.860707 0.436740 0.840208 H\n0.239416 0.304080 0.867161 H\n0.129534 0.718916 0.874861 H\n0.440845 0.971539 0.909954 H\n0.291808 0.091834 0.939109 H\n0.261513 0.722371 0.950097 H\n0.745905 0.088928 0.974502 H\n0.126181 0.385964 0.980628 H\n0.749118 0.706946 0.990658 H\n0.401213 0.196707 0.267878 N\n0.264458 0.194987 0.376498 N\n0.499597 0.508449 0.868606 N\n0.498879 0.355415 0.941112 N\n0.559765 0.084350 0.271162 Si\n0.104273 0.069708 0.411979 Si\n0.280106 0.293944 0.476306 Si\n0.345425 0.565043 0.809604 Si\n0.661739 0.620185 0.849489 Si\n0.561090 0.216654 0.868091 Si\n",
"nsites": 88,
"nelements": 7,
"elements": [
"Bi",
"C",
"Cl",
"Ga",
"H",
"N",
"Si"
],
"chemical_system": "Bi-C-Cl-Ga-H-N-Si",
"density": 1.6119051090233747,
"density_atomic": 0.09328910992608246,
"volume": 943.3041013010707,
"volume_molar": 6.455352360818575,
"formula_full": "Ga1 Si6 Bi1 H54 C18 N4 Cl4",
"formula_reduced": "GaSi6BiH54C18(NCl)4",
"formula_anonymous": "ABC4D4E6F18G54",
"formation_energy": -0.2790905156454092,
"spacegroup": 1
},
{
"id": "oqmd-19206",
"created_at": "2022-09-04T14:49:13.127031Z",
"updated_at": "2022-09-04T14:49:13.127062Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n11.871101 0.000000 0.057048\n0.000000 4.623889 0.000000\n-1.692864 0.000000 9.482126\nBe C F H Li N O\n4 4 16 32 4 4 4\ndirect\n0.631840 0.163267 0.117279 Be\n0.368160 0.663269 0.382722 Be\n0.631839 0.336732 0.617279 Be\n0.368160 0.836733 0.882722 Be\n0.141792 0.243905 0.010234 C\n0.858207 0.743904 0.489766 C\n0.141792 0.256096 0.510235 C\n0.858208 0.756095 0.989767 C\n0.360122 0.718756 0.027779 F\n0.626869 0.827360 0.113519 F\n0.520567 0.272401 0.168132 F\n0.737205 0.247022 0.230081 F\n0.262795 0.747021 0.269919 F\n0.479433 0.772402 0.331868 F\n0.373132 0.327359 0.386482 F\n0.639878 0.218755 0.472221 F\n0.360121 0.781245 0.527779 F\n0.626869 0.672642 0.613518 F\n0.520567 0.227601 0.668133 F\n0.737204 0.252980 0.730080 F\n0.262796 0.752979 0.769919 F\n0.479432 0.727600 0.831867 F\n0.373131 0.172640 0.886482 F\n0.639878 0.281244 0.972220 F\n0.318079 0.236987 0.045428 H\n0.860804 0.562070 0.054728 H\n0.867457 0.948487 0.056258 H\n0.072318 0.251187 0.071518 H\n0.262709 0.048118 0.167260 H\n0.263853 0.413414 0.170315 H\n0.872955 0.235378 0.245572 H\n0.010584 0.920381 0.246582 H\n0.989416 0.420380 0.253417 H\n0.127045 0.735377 0.254428 H\n0.736148 0.913413 0.329685 H\n0.737291 0.548119 0.332739 H\n0.927682 0.751188 0.428482 H\n0.132543 0.448488 0.443742 H\n0.139197 0.062069 0.445272 H\n0.681921 0.736988 0.454572 H\n0.318078 0.263012 0.545428 H\n0.860804 0.937929 0.554728 H\n0.867456 0.551512 0.556258 H\n0.072317 0.248812 0.571518 H\n0.262709 0.451879 0.667261 H\n0.263852 0.086587 0.670315 H\n0.872954 0.264624 0.745571 H\n0.010583 0.579620 0.746582 H\n0.989417 0.079619 0.753418 H\n0.127045 0.764625 0.754429 H\n0.736147 0.586586 0.829685 H\n0.737292 0.951883 0.832739 H\n0.927683 0.748813 0.928481 H\n0.132543 0.051511 0.943742 H\n0.139196 0.437930 0.945272 H\n0.681922 0.763014 0.954572 H\n0.493940 0.667205 0.149351 Li\n0.506059 0.167206 0.350649 Li\n0.493940 0.832795 0.649350 Li\n0.506060 0.332796 0.850650 Li\n0.253413 0.234063 0.105597 N\n0.746587 0.734064 0.394403 N\n0.253414 0.265934 0.605597 N\n0.746587 0.765935 0.894404 N\n0.043052 0.720340 0.237181 O\n0.956948 0.220341 0.262819 O\n0.043052 0.779660 0.737181 O\n0.956948 0.279661 0.762818 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
"Be",
"C",
"F",
"H",
"Li",
"N",
"O"
],
"chemical_system": "Be-C-F-H-Li-N-O",
"density": 1.8109388472116246,
"density_atomic": 0.13053661429465194,
"volume": 520.9266409078755,
"volume_molar": 4.613372878207647,
"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
"formula_anonymous": "ABCDEF4G8",
"formation_energy": -1.56757851604236,
"spacegroup": 14
},
{
"id": "oqmd-38601",
"created_at": "2022-09-04T15:27:14.803552Z",
"updated_at": "2022-09-04T15:27:14.803581Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n14.616669 0.026974 0.002756\n-1.093518 7.039994 0.004812\n-0.463930 -0.071101 5.415385\nBa Ca Na O S Si Ti\n4 1 2 26 2 4 3\ndirect\n0.293974 0.295721 0.067394 Ba\n0.070445 0.540175 0.518817 Ba\n0.379778 0.833751 0.583588 Ba\n0.982817 0.002091 0.997861 Ba\n0.682199 0.143347 0.788378 Ca\n0.681580 0.423689 0.289936 Na\n0.682198 0.682698 0.791304 Na\n0.101035 0.688712 0.025807 O\n0.758671 0.949248 0.030199 O\n0.245374 0.917805 0.064752 O\n0.447518 0.848180 0.097791 O\n0.601063 0.675538 0.126933 O\n0.602663 0.112472 0.127804 O\n0.924538 0.302535 0.235345 O\n0.919461 0.676062 0.236765 O\n0.236132 0.617580 0.279143 O\n0.126656 0.210485 0.307837 O\n0.443395 0.160162 0.344876 O\n0.441518 0.534919 0.346252 O\n0.763950 0.162267 0.452142 O\n0.760769 0.724286 0.452339 O\n0.916706 0.987914 0.482665 O\n0.125161 0.915280 0.533770 O\n0.605525 0.903361 0.548259 O\n0.264411 0.156464 0.563099 O\n0.597718 0.389556 0.631716 O\n0.918736 0.676965 0.726318 O\n0.922764 0.301342 0.728105 O\n0.126911 0.212597 0.754088 O\n0.236834 0.622663 0.833745 O\n0.442024 0.535078 0.852868 O\n0.445024 0.159510 0.855191 O\n0.766801 0.435796 0.951074 O\n0.204878 0.716443 0.050779 S\n0.160548 0.119110 0.539189 S\n0.489707 0.643058 0.111295 Si\n0.491390 0.078585 0.113437 Si\n0.875231 0.194091 0.468200 Si\n0.871873 0.757474 0.469232 Si\n0.681701 0.907915 0.288923 Ti\n0.478400 0.358303 0.608366 Ti\n0.886020 0.477971 0.973607 Ti\n",
"nsites": 42,
"nelements": 7,
"elements": [
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],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 4.085403588271534,
"density_atomic": 0.07534661562400696,
"volume": 557.4238424933043,
"volume_molar": 7.992582958273209,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"formation_energy": -2.9538654610461,
"spacegroup": 1
},
{
"id": "oqmd-14896",
"created_at": "2022-09-04T15:17:42.701879Z",
"updated_at": "2022-09-04T15:17:42.701913Z",
"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n5.866196 0.000000 0.000000\n0.000000 4.764282 0.000000\n0.000000 0.000000 20.041779\nBa C Cl H N O S\n4 4 4 8 4 4 4\ndirect\n0.765871 0.250000 0.083223 Ba\n0.265872 0.250000 0.416777 Ba\n0.734128 0.750000 0.583223 Ba\n0.234128 0.750000 0.916777 Ba\n0.191253 0.750000 0.146138 C\n0.691254 0.750000 0.353862 C\n0.308745 0.250000 0.646138 C\n0.808746 0.250000 0.853862 C\n0.266483 0.250000 0.022102 Cl\n0.766483 0.250000 0.477898 Cl\n0.233516 0.750000 0.522102 Cl\n0.733516 0.750000 0.977898 Cl\n0.892713 0.087182 0.244375 H\n0.892713 0.412818 0.244375 H\n0.392713 0.087182 0.255625 H\n0.392713 0.412818 0.255625 H\n0.607288 0.587182 0.744375 H\n0.607288 0.912817 0.744375 H\n0.107288 0.587182 0.755625 H\n0.107288 0.912817 0.755625 H\n0.000000 0.750000 0.126984 N\n0.500014 0.750000 0.373016 N\n0.499985 0.250000 0.626984 N\n0.000000 0.250000 0.873016 N\n0.850094 0.250000 0.216850 O\n0.350094 0.250000 0.283150 O\n0.649905 0.750000 0.716850 O\n0.149905 0.750000 0.783150 O\n0.453977 0.750000 0.172851 S\n0.953978 0.750000 0.327149 S\n0.046023 0.250000 0.672851 S\n0.546023 0.250000 0.827149 S\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Ba-C-Cl-H-N-O-S",
"density": 2.9512414406264904,
"density_atomic": 0.05712940229381696,
"volume": 560.131888575059,
"volume_molar": 10.541228366136377,
"formula_full": "Ba4 H8 C4 S4 N4 Cl4 O4",
"formula_reduced": "BaH2CSNClO",
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"formation_energy": -1.23246101377789,
"spacegroup": 62
},
{
"id": "oqmd-39283",
"created_at": "2022-09-04T15:52:07.032045Z",
"updated_at": "2022-09-04T15:52:07.032065Z",
"structure_string": "Na4 Ca6 B10 H4 S4 Cl2 O36\n1.0\n6.326709 0.000000 0.000000\n1.622601 6.115125 0.000000\n0.687842 0.531501 18.427258\nB Ca Cl H Na O S\n10 6 2 4 4 36 4\ndirect\n0.179652 0.149260 0.180070 B\n0.029897 0.487272 0.250576 B\n0.195512 0.803367 0.250674 B\n0.511660 0.968867 0.250750 B\n0.849703 0.819228 0.321259 B\n0.149554 0.180042 0.680407 B\n0.487569 0.030382 0.750915 B\n0.803707 0.195906 0.750985 B\n0.969303 0.512006 0.751067 B\n0.819592 0.849997 0.821586 B\n0.169135 0.647488 0.097493 Ca\n0.608673 0.390130 0.250750 Ca\n0.351469 0.829697 0.403979 Ca\n0.647770 0.169529 0.597694 Ca\n0.390555 0.609105 0.750932 Ca\n0.830153 0.351823 0.904190 Ca\n0.999727 0.999623 0.000798 Cl\n0.999648 0.999632 0.500852 Cl\n0.105625 0.198477 0.071483 H\n0.800654 0.893538 0.429829 H\n0.198653 0.105717 0.571845 H\n0.893718 0.800748 0.930163 H\n0.579201 0.115397 0.079138 Na\n0.883432 0.420050 0.422569 Na\n0.115812 0.579176 0.579159 Na\n0.420049 0.883861 0.922547 Na\n0.792403 0.491378 0.021399 O\n0.474882 0.791381 0.048799 O\n0.188084 0.251647 0.107820 O\n0.790516 0.720009 0.125009 O\n0.556815 0.467917 0.125659 O\n0.140619 0.933218 0.183719 O\n0.402186 0.140088 0.208063 O\n0.007554 0.294298 0.226025 O\n0.204093 0.572632 0.230596 O\n0.426287 0.794680 0.270751 O\n0.704689 0.991203 0.275261 O\n0.858805 0.596642 0.293326 O\n0.065724 0.858269 0.317626 O\n0.531207 0.442012 0.375901 O\n0.279386 0.208115 0.376699 O\n0.747385 0.811033 0.393550 O\n0.207564 0.524199 0.452708 O\n0.507708 0.207159 0.480372 O\n0.491633 0.792111 0.521307 O\n0.791732 0.475020 0.549024 O\n0.251921 0.188228 0.608123 O\n0.719880 0.791115 0.625018 O\n0.468047 0.557241 0.625791 O\n0.933528 0.140968 0.684033 O\n0.140416 0.402633 0.708327 O\n0.294539 0.008045 0.726400 O\n0.572932 0.204576 0.730918 O\n0.795107 0.426659 0.771053 O\n0.991657 0.704980 0.775617 O\n0.597036 0.859176 0.793610 O\n0.858634 0.066047 0.817939 O\n0.442416 0.531408 0.876027 O\n0.208766 0.279297 0.876611 O\n0.811181 0.747613 0.893836 O\n0.524348 0.207870 0.952864 O\n0.206771 0.507800 0.980257 O\n0.659091 0.617711 0.078865 S\n0.381460 0.339880 0.422776 S\n0.617897 0.659303 0.578957 S\n0.340121 0.381577 0.922805 S\n",
"nsites": 66,
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"elements": [
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],
"chemical_system": "B-Ca-Cl-H-Na-O-S",
"density": 2.840945614098185,
"density_atomic": 0.09257634295338733,
"volume": 712.9251155798122,
"volume_molar": 6.505053632364997,
"formula_full": "Na4 Ca6 B10 H4 S4 Cl2 O36",
"formula_reduced": "Na2Ca3B5H2S2ClO18",
"formula_anonymous": "AB2C2D2E3F5G18",
"formation_energy": -2.5072025242586378,
"spacegroup": 15
},
{
"id": "oqmd-43830",
"created_at": "2022-09-04T15:33:15.474481Z",
"updated_at": "2022-09-04T15:33:15.474517Z",
"structure_string": "Zn1 As2 C6 S12 N12 O6 F12\n1.0\n11.377343 -0.000067 0.000013\n-5.688729 9.853222 0.000039\n0.000008 0.000030 6.460194\nAs C F N O S Zn\n2 6 12 12 6 12 1\ndirect\n0.333334 0.666665 0.447711 As\n0.666666 0.333335 0.552290 As\n0.092223 0.843843 0.237791 C\n0.751643 0.907772 0.237822 C\n0.156117 0.248349 0.237829 C\n0.843883 0.751652 0.762172 C\n0.248357 0.092228 0.762179 C\n0.907777 0.156157 0.762210 C\n0.211717 0.534563 0.289904 F\n0.465436 0.677152 0.289904 F\n0.322847 0.788282 0.289909 F\n0.797780 0.342593 0.394286 F\n0.544808 0.202221 0.394288 F\n0.657410 0.455195 0.394291 F\n0.342591 0.544806 0.605710 F\n0.202218 0.657406 0.605713 F\n0.455192 0.797780 0.605713 F\n0.677153 0.211719 0.710089 F\n0.788282 0.465438 0.710095 F\n0.534565 0.322848 0.710096 F\n0.167829 0.304504 0.050681 N\n0.695495 0.863327 0.050684 N\n0.136671 0.832166 0.050691 N\n0.410262 0.405329 0.165792 N\n0.995066 0.589734 0.165793 N\n0.594673 0.004937 0.165794 N\n0.405328 0.995064 0.834205 N\n0.004935 0.410266 0.834206 N\n0.589738 0.594672 0.834209 N\n0.863328 0.167832 0.949309 N\n0.304505 0.136672 0.949317 N\n0.832169 0.695495 0.949319 N\n0.045271 0.170028 0.325365 O\n0.829973 0.875242 0.325383 O\n0.124762 0.954754 0.325398 O\n0.875239 0.045247 0.674603 O\n0.170027 0.124758 0.674618 O\n0.954729 0.829972 0.674632 O\n0.913747 0.318813 0.020499 S\n0.405067 0.086252 0.020500 S\n0.681186 0.594934 0.020502 S\n0.694021 0.015599 0.352028 S\n0.321573 0.305979 0.352029 S\n0.984404 0.678421 0.352036 S\n0.015597 0.321579 0.647965 S\n0.678425 0.694019 0.647972 S\n0.305979 0.984402 0.647972 S\n0.318815 0.405067 0.979498 S\n0.594934 0.913749 0.979499 S\n0.086254 0.681188 0.979500 S\n0.000000 0.000000 0.500000 Zn\n",
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