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{
"id": "jvasp-40432",
"created_at": "2022-09-04T14:37:56.051441Z",
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"structure_string": "K4 Ba2 Cd2 Sb4\n1.0\n5.064518 0.000000 0.000000\n0.000000 8.562783 0.000000\n0.000000 0.000000 9.898473\nK Ba Cd Sb\n4 2 2 4\ndirect\n0.500000 0.976763 0.423669 K\n0.000000 0.652276 0.337964 K\n0.500000 0.476763 0.576331 K\n0.000000 0.152276 0.662036 K\n0.000000 0.003940 0.050561 Ba\n0.000000 0.503940 0.949439 Ba\n0.500000 0.847059 0.820513 Cd\n0.500000 0.347059 0.179487 Cd\n0.000000 0.758617 0.675942 Sb\n0.500000 0.715743 0.114948 Sb\n0.000000 0.258617 0.324058 Sb\n0.500000 0.215743 0.885052 Sb\n",
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{
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"structure_string": "Ba8 Zn4 O12\n1.0\n5.863206 -0.000000 0.361740\n2.931604 5.755350 0.180870\n-0.024339 0.000000 12.717259\nBa Zn O\n8 4 12\ndirect\n0.862681 0.791962 0.424994 Ba\n0.137319 0.208037 0.575006 Ba\n0.654642 0.208037 0.924994 Ba\n0.562351 0.410365 0.347471 Ba\n0.972716 0.589635 0.847471 Ba\n0.437649 0.589635 0.652530 Ba\n0.027284 0.410365 0.152530 Ba\n0.345358 0.791962 0.075006 Ba\n0.726191 0.004125 0.163621 Zn\n0.273809 0.995875 0.836379 Zn\n0.269685 0.004125 0.336379 Zn\n0.730315 0.995875 0.663621 Zn\n0.131881 0.197285 0.965342 O\n0.856408 0.657179 0.633149 O\n0.486413 0.657179 0.866851 O\n0.143592 0.342821 0.366851 O\n0.404546 0.190910 0.750000 O\n0.996289 0.007424 0.250000 O\n0.003711 0.992576 0.750000 O\n0.329164 0.802715 0.465342 O\n0.868119 0.802715 0.034658 O\n0.670836 0.197285 0.534658 O\n0.513587 0.342821 0.133149 O\n0.595454 0.809090 0.250000 O\n",
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{
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"structure_string": "Yb8 Si4 O20\n1.0\n7.711688 -0.332986 -3.180776\n-6.330706 9.021943 0.000000\n7.711688 -0.332986 3.180776\nYb Si O\n8 4 20\ndirect\n0.749994 0.547897 0.129731 Yb\n0.870267 0.952102 0.250004 Yb\n0.250005 0.452102 0.870269 Yb\n0.129731 0.047896 0.749995 Yb\n0.788408 0.310886 0.541933 Yb\n0.458067 0.189114 0.211592 Yb\n0.211592 0.689113 0.458066 Yb\n0.541933 0.810885 0.788408 Yb\n0.089545 0.816709 0.253150 Si\n0.746849 0.683288 0.910454 Si\n0.253150 0.316710 0.089545 Si\n0.910454 0.183290 0.746849 Si\n0.589180 0.653878 0.836577 O\n0.192989 0.206008 0.595292 O\n0.404707 0.293991 0.807010 O\n0.145077 0.661344 0.027283 O\n0.972715 0.838655 0.854921 O\n0.854922 0.338656 0.972717 O\n0.027283 0.161343 0.145078 O\n0.163422 0.846121 0.410819 O\n0.836577 0.153878 0.589180 O\n0.416088 0.519635 0.532885 O\n0.239273 0.952642 0.125618 O\n0.874381 0.547355 0.760726 O\n0.760727 0.047357 0.874382 O\n0.125618 0.452642 0.239273 O\n0.595293 0.706008 0.192990 O\n0.467113 0.980363 0.583911 O\n0.583910 0.480363 0.467114 O\n0.532886 0.019635 0.416088 O\n0.410819 0.346120 0.163421 O\n0.807009 0.793990 0.404707 O\n",
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"formula_full": "Yb8 Si4 O20",
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{
"id": "jvasp-49914",
"created_at": "2022-09-04T14:37:06.415527Z",
"updated_at": "2022-09-04T14:37:06.415557Z",
"structure_string": "Sr8 Hf4 O16\n1.0\n5.826187 0.000000 0.000000\n0.000000 5.827043 0.000000\n0.000000 0.000000 12.640673\nSr Hf O\n8 4 16\ndirect\n0.987300 0.987276 0.648265 Sr\n0.512701 0.987276 0.148265 Sr\n0.987300 0.512723 0.148265 Sr\n0.512701 0.512723 0.648265 Sr\n0.487299 0.487277 0.351735 Sr\n0.012701 0.487277 0.851735 Sr\n0.487299 0.012723 0.851735 Sr\n0.012701 0.012723 0.351735 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.025583 O\n0.750000 0.250000 0.000087 O\n0.250000 0.250000 0.525583 O\n0.750000 0.250000 0.500086 O\n0.042603 0.457148 0.336530 O\n0.457397 0.457148 0.836530 O\n0.957397 0.542851 0.663470 O\n0.957397 0.957148 0.163470 O\n0.250000 0.750000 0.499913 O\n0.250000 0.750000 0.999913 O\n0.750000 0.750000 0.474417 O\n0.750000 0.750000 0.974416 O\n0.042603 0.042852 0.836530 O\n0.542603 0.957148 0.663470 O\n0.542603 0.542851 0.163470 O\n0.457397 0.042852 0.336530 O\n",
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{
"id": "jvasp-20314",
"created_at": "2022-09-04T14:38:28.532316Z",
"updated_at": "2022-09-04T14:38:28.532341Z",
"structure_string": "Nd8 Sb6\n1.0\n7.758994 -0.000000 -2.743219\n-3.879497 6.719486 -2.743219\n0.000000 0.000000 8.229656\nNd Sb\n8 6\ndirect\n0.358561 0.500000 -0.000000 Nd\n0.641438 0.641439 0.641438 Nd\n0.500000 -0.000000 0.358562 Nd\n-0.000000 0.358562 0.500000 Nd\n0.500000 -0.000000 0.858562 Nd\n-0.000000 0.858562 0.500000 Nd\n0.858561 0.500000 -0.000000 Nd\n0.141438 0.141438 0.141438 Nd\n0.750000 0.875001 0.125000 Sb\n0.625000 0.375000 0.250000 Sb\n0.874999 0.125000 0.750000 Sb\n0.125000 0.750000 0.875000 Sb\n0.375000 0.250000 0.625000 Sb\n0.250000 0.625000 0.375000 Sb\n",
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{
"id": "jvasp-33979",
"created_at": "2022-09-04T14:38:33.933242Z",
"updated_at": "2022-09-04T14:38:33.933265Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-0.352353 -5.950695 0.000009\n0.000003 -0.000016 13.951637\n-4.973492 3.272952 -0.000004\nTe Mo S\n8 6 4\ndirect\n0.998415 0.880654 0.682006 Te\n0.998420 0.119350 0.316405 Te\n0.998416 0.619347 0.682006 Te\n0.334908 0.880653 0.350260 Te\n0.334917 0.380651 0.984658 Te\n0.334918 0.119350 0.984658 Te\n0.334910 0.619347 0.350260 Te\n0.998419 0.380650 0.316405 Te\n0.354723 0.250000 0.339073 Mo\n0.666665 0.750000 0.704819 Mo\n0.666669 0.250000 0.961851 Mo\n0.978606 0.750000 0.327590 Mo\n0.978617 0.250000 0.651018 Mo\n0.354721 0.750000 0.015648 Mo\n0.666670 0.861270 0.016270 S\n0.666671 0.638730 0.016270 S\n0.666666 0.138735 0.650399 S\n0.666665 0.361266 0.650399 S\n",
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{
"id": "jvasp-34004",
"created_at": "2022-09-04T14:38:36.790931Z",
"updated_at": "2022-09-04T14:38:36.790944Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-0.347504 -5.943759 -0.000003\n0.000034 0.000003 13.951332\n-4.982029 3.273330 -0.000013\nTe Mo S\n8 6 4\ndirect\n0.651382 0.380654 0.668236 Te\n0.016860 0.880653 0.668245 Te\n0.983148 0.380654 0.331761 Te\n0.983149 0.119346 0.331761 Te\n0.016860 0.619347 0.668245 Te\n0.348615 0.880654 0.331755 Te\n0.348615 0.619347 0.331755 Te\n0.651382 0.119346 0.668236 Te\n0.317750 0.250000 0.311931 Mo\n0.682251 0.750001 0.688066 Mo\n0.628579 0.250000 -0.000000 Mo\n0.994185 0.750001 0.311933 Mo\n0.005820 0.250000 0.688072 Mo\n0.371417 0.750000 0.000002 Mo\n0.682848 0.861272 -0.000001 S\n0.317149 0.138723 0.000004 S\n0.317149 0.361277 0.000003 S\n0.682849 0.638729 -0.000001 S\n",
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{
"id": "jvasp-33963",
"created_at": "2022-09-04T14:38:33.080123Z",
"updated_at": "2022-09-04T14:38:33.080158Z",
"structure_string": "Te8 Mo6 S4\n1.0\n3.437467 -0.202386 0.000561\n1.198174 -8.946311 0.026049\n1.549550 -3.016114 -14.051972\nTe Mo S\n8 6 4\ndirect\n0.299756 0.009395 0.391154 Te\n0.029619 0.323827 0.616862 Te\n0.940691 0.237397 0.881138 Te\n0.058315 0.762871 0.120592 Te\n0.353664 0.673563 0.619040 Te\n0.265654 0.589509 0.879102 Te\n0.980408 0.657502 0.381751 Te\n0.738341 0.412308 0.111110 Te\n0.869880 0.511001 0.749188 Mo\n0.796274 0.155260 0.252258 Mo\n0.195930 0.858931 0.749120 Mo\n0.136308 0.482151 0.245317 Mo\n0.543295 0.164346 0.748987 Mo\n0.458141 0.828760 0.255025 Mo\n0.385674 0.077930 0.150799 S\n0.651923 0.346100 0.350149 S\n0.611306 0.919313 0.857970 S\n0.684818 0.989837 0.640438 S\n",
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{
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"created_at": "2022-09-04T14:38:03.870427Z",
"updated_at": "2022-09-04T14:38:03.870454Z",
"structure_string": "Mg8 Si8 O24\n1.0\n4.979775 0.000000 -1.673245\n0.000000 8.924212 0.000000\n-0.571764 0.000000 9.845198\nMg Si O\n8 8 24\ndirect\n0.691859 0.843202 0.278647 Mg\n0.191858 0.656797 0.278647 Mg\n0.349599 0.510955 0.767143 Mg\n0.308143 0.156797 0.721353 Mg\n0.808143 0.343203 0.721353 Mg\n0.650403 0.489045 0.232857 Mg\n0.150403 0.010955 0.232857 Mg\n0.849599 0.989045 0.767143 Mg\n0.242723 0.834332 0.569455 Si\n0.757278 0.165667 0.430545 Si\n0.292302 0.211430 0.985917 Si\n0.207699 0.711430 0.014083 Si\n0.742724 0.665667 0.569455 Si\n0.792302 0.288569 0.985917 Si\n0.257278 0.334332 0.430545 Si\n0.707700 0.788569 0.014083 Si\n0.463789 0.685293 0.618716 O\n0.889705 0.769733 0.906916 O\n0.110297 0.230267 0.093084 O\n0.289379 0.830459 0.150530 O\n0.765825 0.947093 0.100213 O\n0.111780 0.842579 0.390886 O\n0.388221 0.342579 0.609114 O\n0.568947 0.027457 0.348364 O\n0.610297 0.269733 0.093084 O\n0.036213 0.185293 0.381285 O\n0.710622 0.169541 0.849470 O\n0.963789 0.814706 0.618715 O\n0.536213 0.314706 0.381284 O\n0.931055 0.527457 0.651635 O\n0.234177 0.052907 0.899787 O\n0.431054 0.972542 0.651636 O\n0.888221 0.157421 0.609114 O\n0.789380 0.669541 0.150530 O\n0.068947 0.472543 0.348365 O\n0.734177 0.447093 0.899786 O\n0.611781 0.657421 0.390886 O\n0.210622 0.330459 0.849470 O\n0.389704 0.730267 0.906916 O\n0.265824 0.552907 0.100214 O\n",
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},
{
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"created_at": "2022-09-04T14:37:01.774939Z",
"updated_at": "2022-09-04T14:37:01.774963Z",
"structure_string": "Zr6 Cl12\n1.0\n7.681127 0.001844 -2.425316\n-3.309638 6.931522 -2.425316\n0.001162 0.001844 8.054928\nZr Cl\n6 12\ndirect\n0.035896 0.106025 0.306216 Zr\n0.693783 0.964103 0.893974 Zr\n0.306216 0.035896 0.106025 Zr\n0.106025 0.306216 0.035896 Zr\n0.893974 0.693783 0.964103 Zr\n0.964104 0.893974 0.693783 Zr\n0.379518 0.150809 0.459776 Cl\n0.620481 0.849189 0.540222 Cl\n0.540223 0.620480 0.849189 Cl\n0.150809 0.459776 0.379518 Cl\n0.312979 0.921246 0.771092 Cl\n0.771093 0.312979 0.921246 Cl\n0.921247 0.771092 0.312979 Cl\n0.849190 0.540222 0.620480 Cl\n0.228906 0.687020 0.078752 Cl\n0.459776 0.379518 0.150809 Cl\n0.078752 0.228906 0.687020 Cl\n0.687020 0.078752 0.228906 Cl\n",
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{
"id": "jvasp-13380",
"created_at": "2022-09-04T14:38:03.957618Z",
"updated_at": "2022-09-04T14:38:03.957634Z",
"structure_string": "Rb8 Cd4 O8\n1.0\n6.353186 -0.000000 0.000000\n0.000000 6.390913 0.000000\n0.000000 0.000000 10.565179\nRb Cd O\n8 4 8\ndirect\n0.396637 0.107719 0.344220 Rb\n0.603364 0.392280 0.844220 Rb\n0.896637 0.892280 0.344220 Rb\n0.103363 0.607719 0.844220 Rb\n0.603364 0.892280 0.655781 Rb\n0.396637 0.607719 0.155780 Rb\n0.896637 0.392280 0.155780 Rb\n0.103363 0.107719 0.655781 Rb\n0.250000 0.040259 0.000000 Cd\n0.750000 0.959741 0.000000 Cd\n0.250000 0.540258 0.500000 Cd\n0.750000 0.459741 0.500000 Cd\n0.519038 0.190660 0.096451 O\n0.019037 0.809340 0.096451 O\n0.519038 0.690660 0.403549 O\n0.480963 0.309340 0.596451 O\n0.480963 0.809340 0.903549 O\n0.980963 0.190660 0.903549 O\n0.019037 0.309340 0.403549 O\n0.980963 0.690660 0.596451 O\n",
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{
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"created_at": "2022-09-04T14:36:57.729119Z",
"updated_at": "2022-09-04T14:36:57.729146Z",
"structure_string": "Rb8 Cd4 O8\n1.0\n6.353186 -0.000000 0.000000\n-0.000000 6.390913 0.000000\n0.000000 0.000000 10.565179\nRb Cd O\n8 4 8\ndirect\n0.396637 0.107719 0.344220 Rb\n0.603364 0.392280 0.844220 Rb\n0.896637 0.892280 0.344220 Rb\n0.103363 0.607719 0.844220 Rb\n0.603364 0.892280 0.655781 Rb\n0.396637 0.607719 0.155780 Rb\n0.896637 0.392280 0.155780 Rb\n0.103363 0.107719 0.655781 Rb\n0.250000 0.040259 0.000000 Cd\n0.750000 0.959741 0.000000 Cd\n0.250000 0.540258 0.500000 Cd\n0.750000 0.459741 0.500000 Cd\n0.519038 0.190660 0.096451 O\n0.019037 0.809340 0.096451 O\n0.519038 0.690660 0.403549 O\n0.480963 0.309340 0.596451 O\n0.480963 0.809340 0.903549 O\n0.980963 0.190660 0.903549 O\n0.019037 0.309340 0.403549 O\n0.980963 0.690660 0.596451 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"O"
],
"chemical_system": "Cd-O-Rb",
"density": 4.882747359821973,
"density_atomic": 0.04662283310066976,
"volume": 428.974360198473,
"volume_molar": 12.916719897730728,
"formula_full": "Rb8 Cd4 O8",
"formula_reduced": "Rb2CdO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 60
}
]
}