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{
"id": "oqmd-649332",
"created_at": "2022-09-04T15:33:36.850283Z",
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"structure_string": "Si4 Bi28 Ir2 I24\n1.0\n10.447852 0.000000 0.000000\n0.000000 10.447852 0.000000\n0.000000 0.000000 20.449335\nBi I Ir Si\n28 24 2 4\ndirect\n0.252831 0.057888 0.000000 Bi\n0.942110 0.252831 0.000000 Bi\n0.057888 0.747169 0.000000 Bi\n0.747169 0.942110 0.000000 Bi\n0.000000 0.000000 0.131875 Bi\n0.585580 0.298734 0.181942 Bi\n0.298734 0.414421 0.181942 Bi\n0.701267 0.585580 0.181942 Bi\n0.414421 0.701267 0.181942 Bi\n0.414421 0.298734 0.318058 Bi\n0.701267 0.414421 0.318058 Bi\n0.298734 0.585580 0.318058 Bi\n0.585580 0.701267 0.318058 Bi\n0.000000 0.000000 0.368124 Bi\n0.747169 0.057888 0.500000 Bi\n0.057888 0.252831 0.500000 Bi\n0.942110 0.747169 0.500000 Bi\n0.252831 0.942110 0.500000 Bi\n0.000000 0.000000 0.631875 Bi\n0.414421 0.298734 0.681942 Bi\n0.701267 0.414421 0.681942 Bi\n0.298734 0.585580 0.681942 Bi\n0.585580 0.701267 0.681942 Bi\n0.585580 0.298734 0.818058 Bi\n0.298734 0.414421 0.818058 Bi\n0.701267 0.585580 0.818058 Bi\n0.414421 0.701267 0.818058 Bi\n0.000000 0.000000 0.868125 Bi\n0.625578 0.218743 0.000000 I\n0.218743 0.374421 0.000000 I\n0.781256 0.625578 0.000000 I\n0.374421 0.781256 0.000000 I\n0.299823 0.062502 0.154603 I\n0.937498 0.299823 0.154603 I\n0.062502 0.700177 0.154603 I\n0.700177 0.937498 0.154603 I\n0.700177 0.062502 0.345398 I\n0.062502 0.299823 0.345398 I\n0.937498 0.700177 0.345398 I\n0.299823 0.937498 0.345398 I\n0.374421 0.218743 0.500000 I\n0.781256 0.374421 0.500000 I\n0.218743 0.625578 0.500000 I\n0.625578 0.781256 0.500000 I\n0.700177 0.062502 0.654602 I\n0.062502 0.299823 0.654602 I\n0.937498 0.700177 0.654602 I\n0.299823 0.937498 0.654602 I\n0.299823 0.062502 0.845398 I\n0.937498 0.299823 0.845398 I\n0.062502 0.700177 0.845398 I\n0.700177 0.937498 0.845398 I\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.500000 0.093653 Si\n0.500000 0.500000 0.406347 Si\n0.500000 0.500000 0.593654 Si\n0.500000 0.500000 0.906347 Si\n",
"nsites": 58,
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"elements": [
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"I",
"Ir",
"Si"
],
"chemical_system": "Bi-I-Ir-Si",
"density": 6.9881691849159635,
"density_atomic": 0.025983328266161114,
"volume": 2232.200563602746,
"volume_molar": 23.176941376839775,
"formula_full": "Si4 Bi28 Ir2 I24",
"formula_reduced": "Si2Bi14IrI12",
"formula_anonymous": "AB2C12D14",
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},
{
"id": "oqmd-1236705",
"created_at": "2022-09-04T15:40:28.536561Z",
"updated_at": "2022-09-04T15:40:28.536577Z",
"structure_string": "Cs4 K2\n1.0\n7.331552 4.232874 11.972375\n-7.331552 4.232874 11.972375\n0.000000 -8.465747 11.972375\nCs K\n4 2\ndirect\n0.374999 0.374999 0.374999 Cs\n0.875000 0.374999 0.374999 Cs\n0.374999 0.875000 0.374999 Cs\n0.374999 0.374999 0.875000 Cs\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n",
"nsites": 6,
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"elements": [
"Cs",
"K"
],
"chemical_system": "Cs-K",
"density": 0.45424153128353295,
"density_atomic": 0.0026914633018100234,
"volume": 2229.270596394522,
"volume_molar": 223.7496887269493,
"formula_full": "Cs4 K2",
"formula_reduced": "Cs2K",
"formula_anonymous": "AB2",
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"spacegroup": 227
},
{
"id": "oqmd-1338710",
"created_at": "2022-09-04T15:45:51.601418Z",
"updated_at": "2022-09-04T15:45:51.601448Z",
"structure_string": "Ca42 Pb28\n1.0\n-6.336791 6.336791 13.833172\n6.336791 -6.336791 13.833172\n6.336791 6.336791 -13.833172\nCa Pb\n42 28\ndirect\n0.723763 0.014429 0.132501 Ca\n0.514429 0.223763 0.132501 Ca\n0.118072 0.408738 0.132501 Ca\n0.908738 0.618072 0.132501 Ca\n0.287952 0.015217 0.150844 Ca\n0.362893 0.635627 0.150844 Ca\n0.515217 0.787951 0.150844 Ca\n0.135627 0.862893 0.150844 Ca\n0.838850 0.338851 0.177701 Ca\n0.984783 0.135627 0.272734 Ca\n0.137107 0.287952 0.272734 Ca\n0.635627 0.484783 0.272734 Ca\n0.787951 0.637107 0.272734 Ca\n0.408738 0.276237 0.290666 Ca\n0.381928 0.514429 0.290666 Ca\n0.776237 0.908738 0.290666 Ca\n0.014429 0.881928 0.290666 Ca\n0.611949 0.111949 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.888051 0.388051 0.500000 Ca\n0.111949 0.611949 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.388051 0.888051 0.500000 Ca\n0.338851 0.161149 0.500000 Ca\n0.661149 0.838850 0.500000 Ca\n0.223763 0.091262 0.709334 Ca\n0.985571 0.118072 0.709334 Ca\n0.618072 0.485571 0.709334 Ca\n0.591262 0.723763 0.709334 Ca\n0.212048 0.362893 0.727266 Ca\n0.364373 0.515217 0.727266 Ca\n0.862893 0.712048 0.727266 Ca\n0.015217 0.864373 0.727266 Ca\n0.161149 0.661149 0.822299 Ca\n0.864373 0.137107 0.849155 Ca\n0.484783 0.212048 0.849155 Ca\n0.637107 0.364373 0.849155 Ca\n0.712048 0.984783 0.849155 Ca\n0.091262 0.381928 0.867499 Ca\n0.881928 0.591262 0.867499 Ca\n0.485571 0.776237 0.867499 Ca\n0.276237 0.985571 0.867499 Ca\n0.000000 0.000000 0.000000 Pb\n0.133476 0.133476 0.000000 Pb\n0.250000 0.250000 0.000000 Pb\n0.366524 0.366524 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.633476 0.633476 0.000000 Pb\n0.750000 0.750000 0.000000 Pb\n0.866524 0.866524 0.000000 Pb\n0.701100 0.201100 0.117226 Pb\n0.916126 0.416126 0.117226 Pb\n0.530044 0.030045 0.185961 Pb\n0.155916 0.655916 0.185961 Pb\n0.409422 0.909422 0.318844 Pb\n0.201100 0.083874 0.500000 Pb\n0.969955 0.155916 0.500000 Pb\n0.416126 0.298900 0.500000 Pb\n0.090578 0.409422 0.500000 Pb\n0.655916 0.469955 0.500000 Pb\n0.344084 0.530044 0.500000 Pb\n0.909422 0.590578 0.500000 Pb\n0.583874 0.701100 0.500000 Pb\n0.030045 0.844084 0.500000 Pb\n0.798900 0.916126 0.500000 Pb\n0.590578 0.090578 0.681156 Pb\n0.844084 0.344084 0.814039 Pb\n0.469955 0.969955 0.814039 Pb\n0.083874 0.583874 0.882774 Pb\n0.298900 0.798900 0.882774 Pb\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Ca",
"Pb"
],
"chemical_system": "Ca-Pb",
"density": 5.593880341620529,
"density_atomic": 0.0315048564283952,
"volume": 2221.879669856527,
"volume_molar": 19.114960176654765,
"formula_full": "Ca42 Pb28",
"formula_reduced": "Ca3Pb2",
"formula_anonymous": "A2B3",
"formation_energy": -0.546533408,
"spacegroup": 140
},
{
"id": "oqmd-649331",
"created_at": "2022-09-04T15:33:37.418818Z",
"updated_at": "2022-09-04T15:33:37.418843Z",
"structure_string": "Si4 Bi28 Rh2 I24\n1.0\n10.419531 0.000000 0.000000\n0.000000 10.419531 0.000000\n0.000000 0.000000 20.450263\nBi I Rh Si\n28 24 2 4\ndirect\n0.251939 0.055428 0.000000 Bi\n0.944573 0.251939 0.000000 Bi\n0.055428 0.748061 0.000000 Bi\n0.748061 0.944573 0.000000 Bi\n0.000000 0.000000 0.130976 Bi\n0.586220 0.297725 0.182403 Bi\n0.297725 0.413779 0.182403 Bi\n0.702273 0.586220 0.182403 Bi\n0.413779 0.702273 0.182403 Bi\n0.413779 0.297725 0.317597 Bi\n0.702273 0.413779 0.317597 Bi\n0.297725 0.586220 0.317597 Bi\n0.586220 0.702273 0.317597 Bi\n0.000000 0.000000 0.369024 Bi\n0.748061 0.055428 0.500000 Bi\n0.055428 0.251939 0.500000 Bi\n0.944573 0.748061 0.500000 Bi\n0.251939 0.944573 0.500000 Bi\n0.000000 0.000000 0.630976 Bi\n0.413779 0.297725 0.682403 Bi\n0.702273 0.413779 0.682403 Bi\n0.297725 0.586220 0.682403 Bi\n0.586220 0.702273 0.682403 Bi\n0.586220 0.297725 0.817597 Bi\n0.297725 0.413779 0.817597 Bi\n0.702273 0.586220 0.817597 Bi\n0.413779 0.702273 0.817597 Bi\n0.000000 0.000000 0.869024 Bi\n0.627662 0.222241 0.000000 I\n0.222241 0.372337 0.000000 I\n0.777760 0.627662 0.000000 I\n0.372337 0.777760 0.000000 I\n0.300327 0.061071 0.154352 I\n0.938929 0.300327 0.154352 I\n0.061071 0.699673 0.154352 I\n0.699673 0.938929 0.154352 I\n0.699673 0.061071 0.345648 I\n0.061071 0.300327 0.345648 I\n0.938929 0.699673 0.345648 I\n0.300327 0.938929 0.345648 I\n0.372337 0.222241 0.500000 I\n0.777760 0.372337 0.500000 I\n0.222241 0.627662 0.500000 I\n0.627662 0.777760 0.500000 I\n0.699673 0.061071 0.654352 I\n0.061071 0.300327 0.654352 I\n0.938929 0.699673 0.654352 I\n0.300327 0.938929 0.654352 I\n0.300327 0.061071 0.845648 I\n0.938929 0.300327 0.845648 I\n0.061071 0.699673 0.845648 I\n0.699673 0.938929 0.845648 I\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.499999 0.499999 0.094864 Si\n0.499999 0.499999 0.405136 Si\n0.499999 0.499999 0.594864 Si\n0.499999 0.499999 0.905136 Si\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Bi",
"I",
"Rh",
"Si"
],
"chemical_system": "Bi-I-Rh-Si",
"density": 6.892295303529736,
"density_atomic": 0.0261235836655391,
"volume": 2220.2160600389084,
"volume_molar": 23.052506260632615,
"formula_full": "Si4 Bi28 Rh2 I24",
"formula_reduced": "Si2Bi14RhI12",
"formula_anonymous": "AB2C12D14",
"formation_energy": -0.212969429453097,
"spacegroup": 124
},
{
"id": "oqmd-7559",
"created_at": "2022-09-04T14:48:53.482662Z",
"updated_at": "2022-09-04T14:48:53.482688Z",
"structure_string": "Li96 Si56\n1.0\n8.305461 0.000000 0.000000\n0.000000 19.134063 0.000000\n0.000000 0.000000 13.955600\nLi Si\n96 56\ndirect\n0.343647 0.613728 0.005335 Li\n0.343647 0.886272 0.005335 Li\n0.000565 0.625526 0.029311 Li\n0.000565 0.874474 0.029311 Li\n0.642704 0.666413 0.038408 Li\n0.642704 0.833587 0.038408 Li\n0.132063 0.503647 0.064106 Li\n0.132063 0.996353 0.064106 Li\n0.626615 0.523241 0.064650 Li\n0.626615 0.976760 0.064650 Li\n0.884620 0.250000 0.132628 Li\n0.127758 0.148155 0.136956 Li\n0.127758 0.351845 0.136956 Li\n0.350533 0.250000 0.149829 Li\n0.387248 0.686622 0.157074 Li\n0.387248 0.813378 0.157074 Li\n0.623638 0.166494 0.158282 Li\n0.623638 0.333506 0.158282 Li\n0.871252 0.688737 0.164610 Li\n0.871252 0.811264 0.164610 Li\n0.128507 0.611912 0.239191 Li\n0.128507 0.888087 0.239191 Li\n0.626228 0.033302 0.246213 Li\n0.626228 0.466698 0.246213 Li\n0.126228 0.033302 0.253787 Li\n0.126228 0.466698 0.253787 Li\n0.628507 0.611912 0.260809 Li\n0.628507 0.888087 0.260809 Li\n0.371252 0.688737 0.335390 Li\n0.371252 0.811264 0.335390 Li\n0.123638 0.166494 0.341718 Li\n0.123638 0.333506 0.341718 Li\n0.887248 0.686622 0.342926 Li\n0.887248 0.813378 0.342926 Li\n0.850533 0.250000 0.350171 Li\n0.627758 0.148155 0.363044 Li\n0.627758 0.351845 0.363044 Li\n0.384620 0.250000 0.367372 Li\n0.126615 0.523241 0.435350 Li\n0.126615 0.976760 0.435350 Li\n0.632062 0.503647 0.435895 Li\n0.632062 0.996353 0.435895 Li\n0.142704 0.666413 0.461592 Li\n0.142704 0.833587 0.461592 Li\n0.500565 0.625526 0.470689 Li\n0.500565 0.874474 0.470689 Li\n0.843647 0.613728 0.494665 Li\n0.843647 0.886272 0.494665 Li\n0.156353 0.113728 0.505335 Li\n0.156353 0.386272 0.505335 Li\n0.499435 0.125525 0.529311 Li\n0.499435 0.374475 0.529311 Li\n0.857296 0.166413 0.538408 Li\n0.857296 0.333587 0.538408 Li\n0.367937 0.003647 0.564106 Li\n0.367937 0.496353 0.564106 Li\n0.873384 0.023240 0.564650 Li\n0.873384 0.476760 0.564650 Li\n0.615379 0.750000 0.632628 Li\n0.372242 0.648155 0.636956 Li\n0.372242 0.851845 0.636956 Li\n0.149467 0.750000 0.649829 Li\n0.112752 0.186622 0.657074 Li\n0.112752 0.313378 0.657074 Li\n0.876362 0.666495 0.658282 Li\n0.876362 0.833506 0.658282 Li\n0.628748 0.188736 0.664610 Li\n0.628748 0.311264 0.664610 Li\n0.371493 0.111912 0.739191 Li\n0.371493 0.388087 0.739191 Li\n0.873772 0.533303 0.746213 Li\n0.873772 0.966697 0.746213 Li\n0.373772 0.533303 0.753787 Li\n0.373772 0.966697 0.753787 Li\n0.871493 0.111912 0.760809 Li\n0.871493 0.388087 0.760809 Li\n0.128748 0.188736 0.835390 Li\n0.128748 0.311264 0.835390 Li\n0.376362 0.666495 0.841718 Li\n0.376362 0.833506 0.841718 Li\n0.612752 0.186622 0.842926 Li\n0.612752 0.313378 0.842926 Li\n0.649467 0.750000 0.850171 Li\n0.872242 0.648155 0.863044 Li\n0.872242 0.851845 0.863044 Li\n0.115380 0.750000 0.867372 Li\n0.373384 0.023240 0.935350 Li\n0.373384 0.476760 0.935350 Li\n0.867937 0.003647 0.935895 Li\n0.867937 0.496353 0.935895 Li\n0.357296 0.166413 0.961592 Li\n0.357296 0.333587 0.961592 Li\n0.999435 0.125525 0.970689 Li\n0.999435 0.374475 0.970689 Li\n0.656352 0.113728 0.994665 Li\n0.656352 0.386272 0.994665 Li\n0.118929 0.250000 0.005669 Si\n0.612340 0.250000 0.009826 Si\n0.134660 0.750000 0.071345 Si\n0.392486 0.067429 0.111100 Si\n0.392486 0.432571 0.111100 Si\n0.868883 0.063407 0.113539 Si\n0.868883 0.436593 0.113539 Si\n0.379201 0.550345 0.165115 Si\n0.379201 0.949656 0.165115 Si\n0.876413 0.553187 0.166593 Si\n0.876413 0.946814 0.166593 Si\n0.129567 0.750000 0.242747 Si\n0.875600 0.135743 0.249241 Si\n0.875600 0.364257 0.249241 Si\n0.375600 0.135743 0.250758 Si\n0.375600 0.364257 0.250758 Si\n0.629566 0.750000 0.257253 Si\n0.376413 0.553187 0.333407 Si\n0.376413 0.946814 0.333407 Si\n0.879201 0.550345 0.334885 Si\n0.879201 0.949656 0.334885 Si\n0.368883 0.063407 0.386461 Si\n0.368883 0.436593 0.386461 Si\n0.892486 0.067429 0.388900 Si\n0.892486 0.432571 0.388900 Si\n0.634661 0.750000 0.428655 Si\n0.112341 0.250000 0.490174 Si\n0.618929 0.250000 0.494331 Si\n0.381071 0.750000 0.505669 Si\n0.887658 0.750000 0.509826 Si\n0.365340 0.250000 0.571345 Si\n0.107514 0.567429 0.611100 Si\n0.107514 0.932571 0.611100 Si\n0.631117 0.563407 0.613539 Si\n0.631117 0.936593 0.613539 Si\n0.120799 0.050345 0.665115 Si\n0.120799 0.449656 0.665115 Si\n0.623587 0.053187 0.666593 Si\n0.623587 0.446814 0.666593 Si\n0.370433 0.250000 0.742747 Si\n0.624401 0.635744 0.749241 Si\n0.624401 0.864257 0.749241 Si\n0.124401 0.635744 0.750758 Si\n0.124401 0.864257 0.750758 Si\n0.870433 0.250000 0.757253 Si\n0.123587 0.053187 0.833407 Si\n0.123587 0.446814 0.833407 Si\n0.620799 0.050345 0.834885 Si\n0.620799 0.449656 0.834885 Si\n0.131117 0.563407 0.886461 Si\n0.131117 0.936593 0.886461 Si\n0.607514 0.567429 0.888900 Si\n0.607514 0.932571 0.888900 Si\n0.865340 0.250000 0.928655 Si\n0.387658 0.750000 0.990174 Si\n0.881071 0.750000 0.994331 Si\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Li",
"Si"
],
"chemical_system": "Li-Si",
"density": 1.6765163243217769,
"density_atomic": 0.0685368487336509,
"volume": 2217.7850719502007,
"volume_molar": 8.786719657046604,
"formula_full": "Li96 Si56",
"formula_reduced": "Li12Si7",
"formula_anonymous": "A7B12",
"formation_energy": -0.239554573421053,
"spacegroup": 62
},
{
"id": "oqmd-55151",
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