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{
"id": "jvasp-113009",
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"structure_string": "Nd6 Nb2 Sb10\n1.0\n9.493090 -0.000000 0.000000\n-4.746546 8.221257 0.000000\n0.000000 0.000000 6.246817\nNd Nb Sb\n6 2 10\ndirect\n0.619278 0.000000 0.750000 Nd\n0.380722 0.000000 0.250000 Nd\n-0.000000 0.619278 0.750000 Nd\n-0.000000 0.380722 0.250000 Nd\n0.380722 0.380722 0.750000 Nd\n0.619278 0.619278 0.250000 Nd\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.500000 Sb\n0.259925 0.259925 0.250000 Sb\n0.740075 0.740076 0.750000 Sb\n0.259925 0.000000 0.750000 Sb\n-0.000000 0.259925 0.750000 Sb\n0.740075 0.000000 0.250000 Sb\n0.666667 0.333333 -0.000000 Sb\n-0.000000 0.740076 0.250000 Sb\n0.333333 0.666667 -0.000000 Sb\n",
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{
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"structure_string": "K4 Zn2 C8 N8\n1.0\n7.650830 0.000000 4.417209\n2.550276 7.213271 4.417209\n-0.000000 -0.000000 8.834417\nK Zn C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Zn\n0.875000 0.875000 0.875000 Zn\n0.782184 0.782183 0.153451 C\n0.217817 0.846549 0.217817 C\n0.153451 0.782183 0.782183 C\n0.782183 0.153451 0.782183 C\n0.846549 0.217817 0.217817 C\n0.217817 0.217817 0.846550 C\n0.782184 0.782183 0.782183 C\n0.217817 0.217817 0.217817 C\n0.315557 0.728148 0.728148 N\n0.728148 0.315557 0.728148 N\n0.728148 0.728148 0.728148 N\n0.271852 0.684443 0.271852 N\n0.271852 0.271852 0.684443 N\n0.271852 0.271852 0.271852 N\n0.728148 0.728148 0.315557 N\n0.684443 0.271852 0.271852 N\n",
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{
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"structure_string": "Yb2 Bi4 Te8\n1.0\n8.091469 -0.000000 -2.877925\n-4.037645 7.021427 -2.855046\n-0.016178 -0.000000 8.588018\nYb Bi Te\n2 4 8\ndirect\n0.124999 0.750000 0.875000 Yb\n0.375000 0.250000 0.625000 Yb\n0.250000 0.507064 0.257064 Bi\n0.742936 0.492936 0.249999 Bi\n0.750000 0.992936 0.242935 Bi\n0.757064 0.007064 0.750000 Bi\n0.051622 0.430945 0.507195 Te\n0.448377 0.955572 0.379321 Te\n0.076249 0.069056 0.120678 Te\n0.423750 0.544429 0.992805 Te\n0.492805 0.044429 0.923750 Te\n0.620678 0.569056 0.576249 Te\n0.007194 0.930945 0.551622 Te\n0.879322 0.455571 0.948377 Te\n",
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{
"id": "jvasp-38381",
"created_at": "2022-09-04T14:38:31.344392Z",
"updated_at": "2022-09-04T14:38:31.344401Z",
"structure_string": "Pr6 Ir1 Cl11\n1.0\n0.592563 0.000000 -7.353898\n-5.190106 -6.386789 -0.007702\n-5.190106 6.386789 -0.007702\nPr Ir Cl\n6 1 11\ndirect\n0.229679 0.705505 0.016451 Pr\n0.242004 0.198652 0.198652 Pr\n0.770321 0.983550 0.294495 Pr\n0.229679 0.016451 0.705505 Pr\n0.757996 0.801349 0.801349 Pr\n0.770321 0.294495 0.983550 Pr\n0.000000 0.000000 0.000000 Ir\n0.365566 0.688229 0.688229 Cl\n0.636689 0.095720 0.658245 Cl\n0.944893 0.793539 0.505992 Cl\n0.055108 0.206463 0.494009 Cl\n0.636689 0.658245 0.095720 Cl\n0.634434 0.311772 0.311772 Cl\n0.055108 0.494009 0.206463 Cl\n0.944893 0.505992 0.793539 Cl\n0.500000 0.000000 0.000000 Cl\n0.363311 0.904281 0.341758 Cl\n0.363311 0.341758 0.904281 Cl\n",
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{
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"created_at": "2022-09-04T14:37:05.395036Z",
"updated_at": "2022-09-04T14:37:05.395062Z",
"structure_string": "Tc4 S4 O24 F4\n1.0\n6.841974 0.000000 -0.925321\n0.000000 7.986451 0.000000\n-0.044181 0.000000 8.933835\nTc S O F\n4 4 24 4\ndirect\n0.736285 0.344509 0.158067 Tc\n0.736285 0.155491 0.658067 Tc\n0.263714 0.655491 0.841932 Tc\n0.263714 0.844509 0.341933 Tc\n0.903858 0.767120 0.563244 S\n0.096141 0.232879 0.436756 S\n0.903858 0.732879 0.063244 S\n0.096142 0.267121 0.936756 S\n0.752431 0.134572 0.172260 O\n0.162090 0.114130 0.331580 O\n0.563088 0.399472 0.264018 O\n0.036075 0.341003 0.071168 O\n0.964276 0.360039 0.364052 O\n0.035724 0.639961 0.635948 O\n0.436912 0.600528 0.735981 O\n0.247569 0.865427 0.827740 O\n0.837910 0.885870 0.668419 O\n0.162090 0.385870 0.831580 O\n0.837909 0.614130 0.168419 O\n0.752431 0.365427 0.672259 O\n0.637529 0.379963 0.977262 O\n0.963925 0.658997 0.928831 O\n0.362471 0.879963 0.522737 O\n0.362471 0.620037 0.022737 O\n0.436912 0.899472 0.235981 O\n0.963925 0.841003 0.428832 O\n0.964276 0.139961 0.864051 O\n0.036075 0.158997 0.571168 O\n0.637529 0.120037 0.477262 O\n0.035724 0.860039 0.135948 O\n0.563088 0.100528 0.764018 O\n0.247569 0.634572 0.327740 O\n0.283763 0.334273 0.500115 F\n0.283763 0.165727 1.000115 F\n0.716237 0.665727 0.499884 F\n0.716237 0.834273 -0.000116 F\n",
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{
"id": "jvasp-37358",
"created_at": "2022-09-04T14:38:02.141147Z",
"updated_at": "2022-09-04T14:38:02.141164Z",
"structure_string": "Tl4 I6 O18\n1.0\n7.114901 0.035064 0.001072\n-2.213423 -6.788189 0.021248\n-3.090743 0.388135 -10.122283\nTl I O\n4 6 18\ndirect\n0.000000 0.500000 -0.000000 Tl\n0.159376 0.464869 0.400418 Tl\n0.840625 0.535132 0.599582 Tl\n0.500000 0.000000 0.000000 Tl\n0.960850 0.024433 0.809408 I\n0.554091 0.468766 0.192518 I\n0.039151 0.975568 0.190592 I\n0.591433 0.950004 0.370948 I\n0.408568 0.049997 0.629051 I\n0.445910 0.531235 0.807482 I\n0.717488 0.650019 0.810528 O\n0.152871 0.951383 0.952575 O\n0.847130 0.048618 0.047424 O\n0.431677 0.667424 0.949650 O\n0.568324 0.332577 0.050350 O\n0.321507 0.665220 0.674468 O\n0.678494 0.334781 0.325531 O\n0.282513 0.349982 0.189472 O\n0.412585 0.302670 0.585471 O\n0.954685 0.047363 0.322914 O\n0.081568 0.292975 0.814875 O\n0.918433 0.707027 0.185125 O\n0.458827 0.874303 0.191069 O\n0.587416 0.697332 0.414529 O\n0.663873 0.061343 0.606614 O\n0.336128 0.938659 0.393385 O\n0.045316 0.952639 0.677086 O\n0.541174 0.125698 0.808930 O\n",
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{
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"created_at": "2022-09-04T14:38:43.956547Z",
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"structure_string": "Tb6 Mg1 Ge2 S14\n1.0\n9.870102 0.000000 0.000000\n-4.935050 8.547759 0.000000\n-0.000000 -0.000000 5.786284\nTb Mg Ge S\n6 1 2 14\ndirect\n0.864738 0.224487 0.258303 Tb\n0.359748 0.135262 0.258303 Tb\n0.775512 0.640252 0.258303 Tb\n0.135631 0.777950 0.765865 Tb\n0.642319 0.864369 0.765865 Tb\n0.222050 0.357681 0.765865 Tb\n0.000000 0.000000 0.476188 Mg\n0.666667 0.333333 0.836951 Ge\n0.333333 0.666667 0.346311 Ge\n0.480806 0.576659 0.506029 S\n0.577737 0.096211 -0.001104 S\n0.903789 0.481526 -0.001104 S\n0.518474 0.422262 -0.001104 S\n0.901362 0.153317 0.713747 S\n0.846683 0.748046 0.713747 S\n0.747689 0.903461 0.231296 S\n0.096539 0.844229 0.231296 S\n0.155771 0.252311 0.231296 S\n0.095852 0.519194 0.506029 S\n0.333333 0.666667 0.965152 S\n0.666667 0.333333 0.456824 S\n0.251954 0.098638 0.713747 S\n0.423341 0.904148 0.506029 S\n",
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{
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"structure_string": "Dy8 Se12\n1.0\n4.010682 0.000000 0.000000\n-0.000000 10.947503 0.000000\n0.000000 0.000000 11.118662\nDy Se\n8 12\ndirect\n0.250000 0.998675 0.806057 Dy\n0.750000 0.001325 0.193942 Dy\n0.750000 0.498675 0.693942 Dy\n0.250000 0.501325 0.306058 Dy\n0.250000 0.187458 0.486588 Dy\n0.750000 0.812542 0.513412 Dy\n0.750000 0.687458 0.013412 Dy\n0.250000 0.312542 0.986588 Dy\n0.750000 0.125463 0.955104 Se\n0.250000 0.874537 0.044896 Se\n0.250000 0.556205 0.881250 Se\n0.750000 0.443795 0.118750 Se\n0.750000 0.056205 0.618750 Se\n0.750000 0.696208 0.273787 Se\n0.250000 0.196208 0.226213 Se\n0.750000 0.803791 0.773786 Se\n0.750000 0.374537 0.455104 Se\n0.250000 0.303791 0.726213 Se\n0.250000 0.943795 0.381250 Se\n0.250000 0.625463 0.544896 Se\n",
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{
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"structure_string": "Na4 Mg2 H16 S4 O24\n1.0\n5.347444 0.000000 -0.998922\n0.000000 8.213124 0.000000\n0.077725 0.000000 11.101415\nNa Mg H S O\n4 2 16 4 24\ndirect\n0.878855 0.577910 0.136305 Na\n0.878855 0.922089 0.636305 Na\n0.121145 0.077910 0.363695 Na\n0.121145 0.422089 0.863695 Na\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.783819 0.359269 0.659936 H\n0.235957 0.719400 0.011070 H\n0.333547 0.701175 0.638240 H\n0.333547 0.798825 0.138241 H\n0.666454 0.201175 0.861759 H\n0.767596 0.946497 0.183464 H\n0.235958 0.780600 0.511069 H\n0.666453 0.298825 0.361759 H\n0.232404 0.446497 0.316536 H\n0.216182 0.859268 0.840063 H\n0.216182 0.640731 0.340064 H\n0.764043 0.280600 0.988930 H\n0.783818 0.140731 0.159936 H\n0.764042 0.219400 0.488930 H\n0.767596 0.553503 0.683464 H\n0.232404 0.053503 0.816536 H\n0.382086 0.291743 0.136255 S\n0.617914 0.708257 0.863745 S\n0.617913 0.791742 0.363745 S\n0.382087 0.208257 0.636255 S\n0.684008 0.863217 0.929456 O\n0.684008 0.636782 0.429456 O\n0.315992 0.363217 0.570543 O\n0.179884 0.713066 0.575287 O\n0.179883 0.786933 0.075287 O\n0.639422 0.726546 0.731277 O\n0.820116 0.286934 0.424712 O\n0.878880 0.463788 0.664311 O\n0.315992 0.136782 0.070544 O\n0.778243 0.925249 0.419505 O\n0.221757 0.425249 0.080494 O\n0.121121 0.963787 0.835689 O\n0.360578 0.273453 0.268723 O\n0.650746 0.171571 0.632162 O\n0.650746 0.328429 0.132162 O\n0.360578 0.226546 0.768723 O\n0.639422 0.773453 0.231277 O\n0.878880 0.036212 0.164311 O\n0.221757 0.074751 0.580494 O\n0.121120 0.536212 0.335689 O\n0.349254 0.828429 0.367838 O\n0.778243 0.574750 0.919505 O\n0.349255 0.671570 0.867838 O\n0.820117 0.213066 0.924712 O\n",
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{
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"created_at": "2022-09-04T14:37:09.202985Z",
"updated_at": "2022-09-04T14:37:09.202994Z",
"structure_string": "Rb4 V2 Ag2 Se8\n1.0\n5.819176 -0.000000 1.458017\n2.909588 6.848725 0.729008\n0.020318 0.000000 12.260542\nRb V Ag Se\n4 2 2 8\ndirect\n0.942878 0.750001 0.114245 Rb\n0.307123 0.750001 0.385756 Rb\n0.692878 0.250000 0.614244 Rb\n0.057123 0.250000 0.885755 Rb\n0.875001 0.250000 0.250000 V\n0.125000 0.750001 0.750000 V\n0.375000 0.250000 0.250000 Ag\n0.625001 0.750001 0.750000 Ag\n0.074983 0.547772 0.633879 Se\n0.756635 0.952229 0.866121 Se\n0.622755 0.452229 0.133880 Se\n0.708863 0.047771 0.366121 Se\n0.377246 0.547772 0.866120 Se\n0.291138 0.952229 0.633880 Se\n0.243366 0.047771 0.133880 Se\n0.925018 0.452229 0.366121 Se\n",
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{
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"created_at": "2022-09-04T14:36:35.758023Z",
"updated_at": "2022-09-04T14:36:35.758053Z",
"structure_string": "K3 Sb1 I6\n1.0\n7.655425 0.000000 4.419862\n2.551808 7.217603 4.419862\n-0.000000 -0.000000 8.839723\nK Sb I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.759845 0.240155 0.240155 I\n0.240155 0.240155 0.759845 I\n0.240155 0.759845 0.759845 I\n0.240155 0.759845 0.240155 I\n0.759845 0.240155 0.759845 I\n0.759845 0.759845 0.240155 I\n",
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{
"id": "jvasp-61446",
"created_at": "2022-09-04T14:35:55.137960Z",
"updated_at": "2022-09-04T14:35:55.137990Z",
"structure_string": "Ho4 Al6 Co28\n1.0\n4.163834 -7.211954 0.000000\n4.163818 7.211945 0.000000\n-0.000000 -0.000000 8.133905\nHo Al Co\n4 6 28\ndirect\n0.666660 0.333330 0.250000 Ho\n-0.000004 -0.000003 0.750000 Ho\n0.000004 0.000003 0.250000 Ho\n0.333339 0.666670 0.750000 Ho\n-0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 -0.000000 0.000000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 -0.000000 0.500000 Al\n0.333333 0.666667 0.109126 Co\n0.675138 0.837569 0.517215 Co\n0.162431 0.837569 0.517213 Co\n0.162431 0.324863 0.517213 Co\n0.324862 0.162431 0.017215 Co\n0.837568 0.162432 0.017213 Co\n0.837568 0.675137 0.017213 Co\n0.324862 0.162431 0.482785 Co\n0.837568 0.675137 0.482787 Co\n0.837568 0.162432 0.482787 Co\n0.675138 0.837569 0.982786 Co\n0.162431 0.324863 0.982788 Co\n0.044736 0.674533 0.250000 Co\n0.325463 0.370216 0.250000 Co\n0.629795 0.955258 0.250000 Co\n0.674536 0.629784 0.750000 Co\n0.370204 0.044743 0.750000 Co\n0.955263 0.629796 0.750000 Co\n0.674536 0.044753 0.750000 Co\n0.370204 0.325463 0.750000 Co\n0.044736 0.370204 0.250000 Co\n0.325463 0.955248 0.250000 Co\n0.629795 0.674537 0.250000 Co\n0.333333 0.666667 0.390875 Co\n0.666666 0.333333 0.890875 Co\n0.666666 0.333333 0.609126 Co\n0.162431 0.837569 0.982788 Co\n0.955263 0.325467 0.750000 Co\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Co"
],
"chemical_system": "Al-Co-Ho",
"density": 8.40190055908762,
"density_atomic": 0.07778739996331749,
"volume": 488.51099301326195,
"volume_molar": 7.741794638771684,
"formula_full": "Ho4 Al6 Co28",
"formula_reduced": "Ho2Al3Co14",
"formula_anonymous": "A2B3C14",
"energy_above_hull": 3.562329585964913,
"spacegroup": 194
}
]
}