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{
"id": "oqmd-49464",
"created_at": "2022-09-04T15:33:32.181608Z",
"updated_at": "2022-09-04T15:33:32.181639Z",
"structure_string": "Cs12 Re12 Se30\n1.0\n-7.333260 4.233859 9.895837\n7.333260 4.233859 9.895837\n0.000000 8.467718 -9.895837\nCs Re Se\n12 12 30\ndirect\n0.367055 0.203081 0.028850 Cs\n0.471150 0.703081 0.132946 Cs\n0.028850 0.632946 0.203081 Cs\n0.867054 0.471149 0.296919 Cs\n0.796919 0.028850 0.367054 Cs\n0.296919 0.132946 0.471150 Cs\n0.703080 0.867054 0.528850 Cs\n0.203081 0.971150 0.632945 Cs\n0.132946 0.528850 0.703081 Cs\n0.971150 0.367055 0.796920 Cs\n0.528850 0.296919 0.867054 Cs\n0.632946 0.796919 0.971150 Cs\n0.865757 0.073141 0.048311 Re\n0.048311 0.134243 0.073140 Re\n0.073141 0.951689 0.134243 Re\n0.548311 0.426859 0.365757 Re\n0.365757 0.451689 0.426859 Re\n0.426859 0.634243 0.451689 Re\n0.573141 0.365757 0.548312 Re\n0.634243 0.548311 0.573141 Re\n0.451689 0.573141 0.634243 Re\n0.926859 0.048311 0.865757 Re\n0.951689 0.865757 0.926859 Re\n0.134243 0.926859 0.951689 Re\n0.154116 0.753934 0.012139 Se\n0.894771 0.894771 0.105229 Se\n0.680416 0.146500 0.117840 Se\n0.117840 0.319584 0.146499 Se\n0.246066 0.012139 0.154116 Se\n0.617840 0.353501 0.180417 Se\n0.987861 0.154117 0.246067 Se\n0.750000 0.750000 0.250000 Se\n0.345884 0.512139 0.253933 Se\n0.146499 0.882160 0.319583 Se\n0.487861 0.253933 0.345884 Se\n0.180416 0.382160 0.353502 Se\n0.353501 0.819584 0.382160 Se\n0.605229 0.605229 0.394771 Se\n0.746067 0.345884 0.487862 Se\n0.253934 0.654116 0.512140 Se\n0.394771 0.394771 0.605229 Se\n0.646499 0.180416 0.617840 Se\n0.819584 0.617840 0.646499 Se\n0.512139 0.746067 0.654116 Se\n0.853501 0.117840 0.680417 Se\n0.654116 0.487861 0.746067 Se\n0.250000 0.250000 0.750000 Se\n0.012140 0.845884 0.753934 Se\n0.382160 0.646499 0.819584 Se\n0.753934 0.987861 0.845884 Se\n0.882160 0.680416 0.853501 Se\n0.319584 0.853500 0.882160 Se\n0.105229 0.105229 0.894771 Se\n0.845884 0.246066 0.987861 Se\n",
"nsites": 54,
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"elements": [
"Cs",
"Re",
"Se"
],
"chemical_system": "Cs-Re-Se",
"density": 5.583080399619973,
"density_atomic": 0.029292504310363992,
"volume": 1843.4750210446923,
"volume_molar": 20.5586408597687,
"formula_full": "Cs12 Re12 Se30",
"formula_reduced": "Cs2Re2Se5",
"formula_anonymous": "A2B2C5",
"formation_energy": -0.725374544259259,
"spacegroup": 167
},
{
"id": "oqmd-1341023",
"created_at": "2022-09-04T15:46:58.665713Z",
"updated_at": "2022-09-04T15:46:58.665744Z",
"structure_string": "K32 Au12\n1.0\n5.168110 2.983810 19.901326\n-5.168110 2.983810 19.901326\n0.000000 -5.967619 19.901326\nAu K\n12 32\ndirect\n0.671258 0.347745 0.001049 Au\n0.080530 0.080530 0.080530 Au\n0.499837 0.847251 0.172565 Au\n0.265364 0.265364 0.265364 Au\n0.001049 0.671257 0.347745 Au\n0.423310 0.423310 0.423310 Au\n0.847251 0.172565 0.499837 Au\n0.580620 0.580620 0.580620 Au\n0.347746 0.001048 0.671257 Au\n0.765472 0.765472 0.765472 Au\n0.172566 0.499836 0.847251 Au\n0.922844 0.922844 0.922844 Au\n0.264674 0.805429 0.035301 K\n0.809243 0.581920 0.041255 K\n0.714478 0.438563 0.066310 K\n0.309397 0.540099 0.082767 K\n0.406882 0.780940 0.131333 K\n0.143546 0.143546 0.143546 K\n0.202420 0.202420 0.202420 K\n0.565236 0.940154 0.213559 K\n0.805430 0.035301 0.264674 K\n0.905576 0.632105 0.281420 K\n0.764570 0.536528 0.305120 K\n0.540098 0.082767 0.309398 K\n0.366154 0.366154 0.366154 K\n0.780940 0.131333 0.406882 K\n0.066311 0.714478 0.438563 K\n0.480408 0.480408 0.480408 K\n0.305119 0.764570 0.536529 K\n0.082767 0.309397 0.540099 K\n0.940154 0.213559 0.565235 K\n0.041255 0.809244 0.581920 K\n0.281420 0.905577 0.632105 K\n0.644021 0.644021 0.644021 K\n0.702985 0.702985 0.702985 K\n0.438563 0.066310 0.714478 K\n0.536529 0.305119 0.764571 K\n0.131333 0.406882 0.780940 K\n0.035302 0.264674 0.805430 K\n0.581921 0.041255 0.809243 K\n0.865744 0.865744 0.865744 K\n0.632105 0.281420 0.905576 K\n0.213559 0.565235 0.940154 K\n0.979962 0.979962 0.979962 K\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Au",
"K"
],
"chemical_system": "Au-K",
"density": 3.2597970679528028,
"density_atomic": 0.023895523358902555,
"volume": 1841.349081965484,
"volume_molar": 25.201962181574824,
"formula_full": "K32 Au12",
"formula_reduced": "K8Au3",
"formula_anonymous": "A3B8",
"formation_energy": -0.158195043181818,
"spacegroup": 167
},
{
"id": "oqmd-1339330",
"created_at": "2022-09-04T15:46:04.960744Z",
"updated_at": "2022-09-04T15:46:04.960778Z",
"structure_string": "Na42 Zn50\n1.0\n13.306853 7.682715 2.996814\n-13.306853 7.682715 2.996814\n0.000000 -15.365430 2.996814\nNa Zn\n42 50\ndirect\n0.270982 0.814340 0.043527 Na\n0.141199 0.560552 0.046904 Na\n0.819659 0.936726 0.052230 Na\n0.446336 0.750000 0.053664 Na\n0.641200 0.546905 0.060552 Na\n0.947770 0.180341 0.063274 Na\n0.560552 0.046904 0.141199 Na\n0.063274 0.947770 0.180341 Na\n0.956472 0.729018 0.185660 Na\n0.456472 0.685660 0.229018 Na\n0.946336 0.553664 0.249999 Na\n0.814340 0.043528 0.270982 Na\n0.770982 0.543528 0.314340 Na\n0.552230 0.436725 0.319658 Na\n0.453095 0.939448 0.358800 Na\n0.319658 0.552229 0.436725 Na\n0.953096 0.858801 0.439448 Na\n0.750000 0.053664 0.446336 Na\n0.563275 0.680341 0.447771 Na\n0.939448 0.358800 0.453095 Na\n0.685660 0.229018 0.456472 Na\n0.314340 0.770982 0.543528 Na\n0.060552 0.641199 0.546905 Na\n0.436725 0.319659 0.552229 Na\n0.250000 0.946335 0.553664 Na\n0.046904 0.141199 0.560552 Na\n0.680342 0.447770 0.563274 Na\n0.546905 0.060552 0.641200 Na\n0.447770 0.563275 0.680341 Na\n0.229018 0.456472 0.685660 Na\n0.185660 0.956472 0.729018 Na\n0.053664 0.446336 0.750001 Na\n0.543528 0.314340 0.770982 Na\n0.043528 0.270982 0.814339 Na\n0.936726 0.052230 0.819659 Na\n0.439448 0.953096 0.858800 Na\n0.052230 0.819659 0.936726 Na\n0.358800 0.453095 0.939448 Na\n0.553663 0.250000 0.946336 Na\n0.180341 0.063274 0.947770 Na\n0.858801 0.439448 0.953096 Na\n0.729018 0.185660 0.956472 Na\n0.000000 0.000000 0.000000 Zn\n0.421424 0.312176 0.014788 Zn\n0.305507 0.366248 0.073837 Zn\n0.485212 0.187824 0.078576 Zn\n0.764846 0.115368 0.114716 Zn\n0.114716 0.764846 0.115368 Zn\n0.194493 0.426163 0.133751 Zn\n0.078576 0.485212 0.187824 Zn\n0.250000 0.308891 0.191109 Zn\n0.426163 0.133751 0.194493 Zn\n0.750000 0.300247 0.199753 Zn\n0.884632 0.885284 0.235154 Zn\n0.699753 0.800247 0.249999 Zn\n0.308891 0.191109 0.250000 Zn\n0.614717 0.615368 0.264846 Zn\n0.199753 0.750000 0.300248 Zn\n0.366249 0.073837 0.305507 Zn\n0.191109 0.250000 0.308891 Zn\n0.014788 0.421424 0.312176 Zn\n0.073837 0.305507 0.366249 Zn\n0.735154 0.385283 0.384631 Zn\n0.384632 0.735153 0.385283 Zn\n0.312176 0.014788 0.421424 Zn\n0.133752 0.194493 0.426163 Zn\n0.187824 0.078576 0.485212 Zn\n0.500000 0.500000 0.500000 Zn\n0.812176 0.921424 0.514788 Zn\n0.866248 0.805507 0.573837 Zn\n0.687824 0.985212 0.578576 Zn\n0.615368 0.264846 0.614717 Zn\n0.264846 0.614716 0.615368 Zn\n0.926163 0.694493 0.633751 Zn\n0.985212 0.578576 0.687824 Zn\n0.808891 0.750000 0.691109 Zn\n0.633751 0.926163 0.694493 Zn\n0.800247 0.250000 0.699752 Zn\n0.385283 0.384632 0.735154 Zn\n0.691109 0.808891 0.750000 Zn\n0.300247 0.199753 0.750001 Zn\n0.115368 0.114716 0.764846 Zn\n0.249999 0.699753 0.800247 Zn\n0.573837 0.866248 0.805506 Zn\n0.750000 0.691109 0.808891 Zn\n0.921424 0.514788 0.812176 Zn\n0.805507 0.573837 0.866248 Zn\n0.885284 0.235154 0.884632 Zn\n0.235154 0.884632 0.885284 Zn\n0.514788 0.812176 0.921424 Zn\n0.694493 0.633751 0.926163 Zn\n0.578576 0.687823 0.985212 Zn\n",
"nsites": 92,
"nelements": 2,
"elements": [
"Na",
"Zn"
],
"chemical_system": "Na-Zn",
"density": 3.826537817487703,
"density_atomic": 0.050047997574572,
"volume": 1838.2353832022773,
"volume_molar": 12.032730682235492,
"formula_full": "Na42 Zn50",
"formula_reduced": "Na21Zn25",
"formula_anonymous": "A21B25",
"formation_energy": -0.0696548411496654,
"spacegroup": 167
},
{
"id": "oqmd-56727",
"created_at": "2022-09-04T15:33:41.684358Z",
"updated_at": "2022-09-04T15:33:41.684386Z",
"structure_string": "Ga8 S20 N20 Cl28\n1.0\n8.506299 0.000000 -0.011852\n0.000000 13.022293 0.000000\n-1.039505 0.000000 16.579437\nCl Ga N S\n28 8 20 20\ndirect\n0.982217 0.646957 0.007563 Cl\n0.820798 0.896854 0.026041 Cl\n0.560878 0.670858 0.037975 Cl\n0.211905 0.824889 0.138688 Cl\n0.272879 0.261870 0.149264 Cl\n0.221451 0.545280 0.163680 Cl\n0.872165 0.692945 0.207366 Cl\n0.627835 0.192945 0.292634 Cl\n0.278550 0.045281 0.336320 Cl\n0.227121 0.761870 0.350736 Cl\n0.288095 0.324888 0.361312 Cl\n0.939121 0.170858 0.462025 Cl\n0.679203 0.396853 0.473959 Cl\n0.517782 0.146957 0.492437 Cl\n0.482217 0.853043 0.507563 Cl\n0.320797 0.603146 0.526041 Cl\n0.060878 0.829142 0.537975 Cl\n0.711905 0.675112 0.638687 Cl\n0.772879 0.238130 0.649264 Cl\n0.721450 0.954720 0.663679 Cl\n0.372165 0.807055 0.707365 Cl\n0.127834 0.307055 0.792635 Cl\n0.778550 0.454719 0.836320 Cl\n0.727122 0.738130 0.850736 Cl\n0.788095 0.175112 0.861313 Cl\n0.439122 0.329142 0.962025 Cl\n0.179203 0.103146 0.973958 Cl\n0.017782 0.353042 0.992437 Cl\n0.247610 0.253885 0.018427 Ga\n0.079944 0.682550 0.139224 Ga\n0.420057 0.182549 0.360776 Ga\n0.252389 0.753886 0.481573 Ga\n0.747610 0.246114 0.518427 Ga\n0.579943 0.817451 0.639224 Ga\n0.920057 0.317450 0.860776 Ga\n0.752389 0.746114 0.981573 Ga\n0.569502 0.090613 0.082580 N\n0.880091 0.134927 0.126750 N\n0.772132 0.380410 0.173370 N\n0.583976 0.955618 0.197865 N\n0.895472 0.006483 0.247415 N\n0.604529 0.506484 0.252585 N\n0.916025 0.455618 0.302135 N\n0.727868 0.880410 0.326630 N\n0.619909 0.634927 0.373250 N\n0.930497 0.590613 0.417420 N\n0.069502 0.409387 0.582580 N\n0.380091 0.365073 0.626751 N\n0.272133 0.119590 0.673370 N\n0.083976 0.544382 0.697865 N\n0.395471 0.493516 0.747415 N\n0.104529 0.993516 0.752585 N\n0.416025 0.044382 0.802135 N\n0.227868 0.619590 0.826630 N\n0.119910 0.865073 0.873249 N\n0.430498 0.909387 0.917420 N\n0.725980 0.152704 0.071980 S\n0.479347 0.003800 0.126816 S\n0.606519 0.435779 0.177116 S\n0.986302 0.085987 0.198074 S\n0.929580 0.379512 0.229723 S\n0.570420 0.879513 0.270277 S\n0.513699 0.585987 0.301926 S\n0.893481 0.935779 0.322884 S\n0.020654 0.503801 0.373184 S\n0.774020 0.652705 0.428020 S\n0.225980 0.347295 0.571980 S\n0.979347 0.496200 0.626816 S\n0.106518 0.064221 0.677116 S\n0.486302 0.414012 0.698074 S\n0.429580 0.120488 0.729723 S\n0.070420 0.620488 0.770277 S\n0.013699 0.914013 0.801926 S\n0.393482 0.564221 0.822884 S\n0.520653 0.996199 0.873184 S\n0.274019 0.847295 0.928020 S\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Cl",
"Ga",
"N",
"S"
],
"chemical_system": "Cl-Ga-N-S",
"density": 2.2352206540111075,
"density_atomic": 0.041386018514091974,
"volume": 1836.3689653819185,
"volume_molar": 14.551147890559843,
"formula_full": "Ga8 S20 N20 Cl28",
"formula_reduced": "Ga2S5N5Cl7",
"formula_anonymous": "A2B5C5D7",
"formation_energy": -0.514854831374641,
"spacegroup": 14
},
{
"id": "oqmd-111425",
"created_at": "2022-09-04T15:52:16.576728Z",
"updated_at": "2022-09-04T15:52:16.576755Z",
"structure_string": "P12 H8 C4 N8 Cl44\n1.0\n10.864142 0.000000 0.000000\n0.000000 12.880752 0.000000\n-1.434416 0.000000 13.119582\nC Cl H N P\n4 44 8 8 12\ndirect\n0.846001 0.019844 0.118957 C\n0.153999 0.519844 0.381043 C\n0.846001 0.480156 0.618957 C\n0.153999 0.980156 0.881043 C\n0.391762 0.185978 0.016551 Cl\n0.047127 0.301064 0.059747 Cl\n0.379763 0.475319 0.091865 Cl\n0.111181 0.834466 0.109667 Cl\n0.729089 0.436929 0.123708 Cl\n0.754159 0.130045 0.142299 Cl\n0.433181 0.894394 0.143059 Cl\n0.205452 0.065681 0.154455 Cl\n0.951910 0.640723 0.174672 Cl\n0.606005 0.693026 0.195670 Cl\n0.822684 0.916141 0.203394 Cl\n0.177316 0.416141 0.296606 Cl\n0.393995 0.193026 0.304330 Cl\n0.048090 0.140723 0.325328 Cl\n0.794548 0.565681 0.345545 Cl\n0.566819 0.394394 0.356941 Cl\n0.245841 0.630045 0.357701 Cl\n0.270911 0.936929 0.376292 Cl\n0.888819 0.334466 0.390333 Cl\n0.620237 0.975319 0.408135 Cl\n0.952873 0.801064 0.440253 Cl\n0.608238 0.685978 0.483449 Cl\n0.391762 0.314022 0.516551 Cl\n0.047127 0.198936 0.559747 Cl\n0.379763 0.024681 0.591865 Cl\n0.111181 0.665534 0.609667 Cl\n0.729089 0.063071 0.623708 Cl\n0.754159 0.369955 0.642299 Cl\n0.433181 0.605606 0.643059 Cl\n0.205452 0.434319 0.654455 Cl\n0.951910 0.859277 0.674672 Cl\n0.606005 0.806974 0.695670 Cl\n0.822684 0.583859 0.703394 Cl\n0.177316 0.083859 0.796606 Cl\n0.393995 0.306974 0.804330 Cl\n0.048090 0.359277 0.825328 Cl\n0.794548 0.934319 0.845545 Cl\n0.566819 0.105606 0.856941 Cl\n0.245841 0.869955 0.857701 Cl\n0.270911 0.563071 0.876292 Cl\n0.888819 0.165534 0.890333 Cl\n0.620237 0.524681 0.908135 Cl\n0.952873 0.698936 0.940253 Cl\n0.608238 0.814022 0.983449 Cl\n0.818691 0.993234 0.040667 H\n0.943891 0.042544 0.130989 H\n0.056109 0.542544 0.369011 H\n0.181309 0.493234 0.459333 H\n0.818691 0.506766 0.540667 H\n0.943891 0.457456 0.630989 H\n0.056109 0.957456 0.869011 H\n0.181309 0.006766 0.959333 H\n0.390078 0.696765 0.034563 N\n0.170971 0.611698 0.069026 N\n0.829029 0.111698 0.430974 N\n0.609922 0.196765 0.465437 N\n0.390078 0.803235 0.534563 N\n0.170971 0.888302 0.569026 N\n0.829029 0.388302 0.930974 N\n0.609922 0.303235 0.965437 N\n0.299405 0.601531 0.024076 P\n0.060933 0.688859 0.072423 P\n0.497374 0.764788 0.084843 P\n0.502626 0.264788 0.415157 P\n0.939067 0.188859 0.427577 P\n0.700595 0.101531 0.475924 P\n0.299405 0.898469 0.524076 P\n0.060933 0.811141 0.572423 P\n0.497374 0.735212 0.584843 P\n0.502626 0.235212 0.915157 P\n0.939067 0.311141 0.927577 P\n0.700595 0.398469 0.975924 P\n",
"nsites": 76,
"nelements": 5,
"elements": [
"C",
"Cl",
"H",
"N",
"P"
],
"chemical_system": "C-Cl-H-N-P",
"density": 1.8991778422203325,
"density_atomic": 0.04139586309214975,
"volume": 1835.9322483703095,
"volume_molar": 14.5476874019859,
"formula_full": "P12 H8 C4 N8 Cl44",
"formula_reduced": "P3H2CN2Cl11",
"formula_anonymous": "AB2C2D3E11",
"formation_energy": -0.771934237565554,
"spacegroup": 14
},
{
"id": "oqmd-1054805",
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