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{
"id": "mp-18215",
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"structure_string": "Sr2 Fe6 P8 O28\n1.0\n7.091036 0.000000 -2.890655\n0.000000 7.874503 0.000000\n-0.012591 0.000000 9.710098\nSr Fe P O\n2 6 8 28\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.188727 0.624347 0.026518 Fe\n0.000000 0.000000 0.000000 Fe\n0.188727 0.875653 0.526518 Fe\n0.811273 0.375653 0.973482 Fe\n0.811273 0.124347 0.473482 Fe\n0.000000 0.500000 0.500000 Fe\n0.603840 0.054635 0.703565 P\n0.396160 0.554635 0.796435 P\n0.396160 0.945365 0.296435 P\n0.603840 0.445365 0.203565 P\n0.887490 0.796733 0.692186 P\n0.112510 0.296733 0.807814 P\n0.887490 0.703267 0.192186 P\n0.112510 0.203267 0.307814 P\n0.840547 0.626766 0.610210 O\n0.159453 0.126766 0.889790 O\n0.159453 0.373234 0.389790 O\n0.840547 0.873234 0.110210 O\n0.275272 0.609829 0.633902 O\n0.724728 0.109829 0.866098 O\n0.724728 0.390171 0.366098 O\n0.275272 0.890170 0.133902 O\n0.620091 0.179980 0.589828 O\n0.379909 0.679980 0.910172 O\n0.379910 0.820020 0.410172 O\n0.620091 0.320020 0.089828 O\n0.684698 0.872143 0.677585 O\n0.315302 0.372143 0.822414 O\n0.315302 0.127857 0.322415 O\n0.684698 0.627857 0.177585 O\n0.404603 0.489550 0.194198 O\n0.595397 0.989550 0.305802 O\n0.595397 0.510450 0.805802 O\n0.404603 0.010450 0.694198 O\n0.000559 0.213571 0.139232 O\n0.999441 0.713571 0.360768 O\n0.972056 0.921491 0.613105 O\n0.000559 0.286429 0.639232 O\n0.972056 0.578507 0.113105 O\n0.027944 0.078509 0.386895 O\n0.027944 0.421491 0.886895 O\n0.999441 0.786429 0.860768 O\n",
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"formula_full": "Sr2 Fe6 P8 O28",
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{
"id": "mp-1214033",
"created_at": "2022-09-04T14:44:17.678020Z",
"structure_string": "Cd32 As8 P8 I24\n1.0\n13.182867 0.000000 0.000000\n0.000000 13.182867 0.000000\n0.000000 0.000000 13.182867\nCd As P I\n32 8 8 24\ndirect\n0.216182 0.216182 0.216182 Cd\n0.783818 0.783818 0.783818 Cd\n0.283818 0.783818 0.716182 Cd\n0.783818 0.716182 0.283818 Cd\n0.716182 0.216182 0.283818 Cd\n0.216182 0.283818 0.716182 Cd\n0.716182 0.283818 0.783818 Cd\n0.283818 0.716182 0.216182 Cd\n0.012898 0.267427 0.035105 Cd\n0.987102 0.732573 0.964895 Cd\n0.487102 0.732573 0.535105 Cd\n0.987102 0.767427 0.464895 Cd\n0.035105 0.012898 0.267427 Cd\n0.512898 0.267427 0.464895 Cd\n0.012898 0.232573 0.535105 Cd\n0.964895 0.987102 0.732573 Cd\n0.512898 0.232573 0.964895 Cd\n0.535105 0.487102 0.732573 Cd\n0.487102 0.767427 0.035105 Cd\n0.464895 0.512898 0.267427 Cd\n0.464895 0.987102 0.767427 Cd\n0.535105 0.012898 0.232573 Cd\n0.964895 0.512898 0.232573 Cd\n0.035105 0.487102 0.767427 Cd\n0.267427 0.035105 0.012898 Cd\n0.732573 0.964895 0.987102 Cd\n0.767427 0.464895 0.987102 Cd\n0.232573 0.535105 0.012898 Cd\n0.232573 0.964895 0.512898 Cd\n0.767427 0.035105 0.487102 Cd\n0.732573 0.535105 0.487102 Cd\n0.267427 0.464895 0.512898 Cd\n0.102002 0.102002 0.102002 As\n0.897998 0.897998 0.897998 As\n0.397998 0.897998 0.602002 As\n0.897998 0.602002 0.397998 As\n0.602002 0.102002 0.397998 As\n0.102002 0.397998 0.602002 As\n0.602002 0.397998 0.897998 As\n0.397998 0.602002 0.102002 As\n0.451800 0.451800 0.451800 P\n0.548200 0.548200 0.548200 P\n0.048200 0.548200 0.951800 P\n0.548200 0.951800 0.048200 P\n0.951800 0.451800 0.048200 P\n0.451800 0.048200 0.951800 P\n0.951800 0.048200 0.548200 P\n0.048200 0.951800 0.451800 P\n0.184506 0.434860 0.253016 I\n0.815494 0.565140 0.746984 I\n0.315494 0.565140 0.753016 I\n0.815494 0.934860 0.246984 I\n0.253016 0.184506 0.434860 I\n0.684506 0.434860 0.246984 I\n0.184506 0.065140 0.753016 I\n0.746984 0.815494 0.565140 I\n0.684506 0.065140 0.746984 I\n0.753016 0.315494 0.565140 I\n0.315494 0.934860 0.253016 I\n0.246984 0.684506 0.434860 I\n0.246984 0.815494 0.934860 I\n0.753016 0.184506 0.065140 I\n0.746984 0.684506 0.065140 I\n0.253016 0.315494 0.934860 I\n0.434860 0.253016 0.184506 I\n0.565140 0.746984 0.815494 I\n0.934860 0.246984 0.815494 I\n0.065140 0.753016 0.184506 I\n0.065140 0.746984 0.684506 I\n0.934860 0.253016 0.315494 I\n0.565140 0.753016 0.315494 I\n0.434860 0.246984 0.684506 I\n",
"nsites": 72,
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"elements": [
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"As",
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"I"
],
"chemical_system": "As-Cd-I-P",
"density": 5.428784337129668,
"density_atomic": 0.03142699704675321,
"volume": 2291.023857382469,
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"formula_full": "Cd32 As8 P8 I24",
"formula_reduced": "Cd4AsPI3",
"formula_anonymous": "ABC3D4",
"energy": -180.95450554,
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},
{
"id": "mp-756775",
"created_at": "2022-09-04T14:44:17.697821Z",
"structure_string": "Li8 Cr2 Ga6 O16\n1.0\n5.552411 0.092987 -0.002974\n0.105649 6.514956 5.040985\n-0.112373 -6.496678 5.017833\nLi Cr Ga O\n8 2 6 16\ndirect\n0.080019 0.807814 0.183147 Li\n0.080106 0.307806 0.683204 Li\n0.417956 0.309246 0.186956 Li\n0.418122 0.809275 0.687024 Li\n0.580073 0.930790 0.059535 Li\n0.580020 0.430902 0.559660 Li\n0.917346 0.438016 0.057815 Li\n0.917319 0.938059 0.557851 Li\n0.913736 0.186261 0.304901 Cr\n0.914224 0.686255 0.804758 Cr\n0.090793 0.066886 0.934409 Ga\n0.090845 0.566971 0.434442 Ga\n0.411341 0.558632 0.939110 Ga\n0.411171 0.058549 0.438916 Ga\n0.582688 0.185144 0.814469 Ga\n0.582728 0.685120 0.314536 Ga\n0.084786 0.247966 0.127497 O\n0.084982 0.748064 0.627490 O\n0.087068 0.513497 0.878991 O\n0.086883 0.013534 0.378977 O\n0.412434 0.515976 0.376518 O\n0.412427 0.015990 0.876512 O\n0.426639 0.740581 0.130552 O\n0.426640 0.240514 0.630417 O\n0.570650 0.376439 0.995972 O\n0.570616 0.876466 0.495980 O\n0.581789 0.620096 0.772852 O\n0.581686 0.120004 0.272776 O\n0.906118 0.629820 0.264345 O\n0.906087 0.129801 0.764330 O\n0.936333 0.885892 0.986174 O\n0.936381 0.386037 0.486294 O\n",
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],
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"formula_full": "Li8 Cr2 Ga6 O16",
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},
{
"id": "mp-1247466",
"created_at": "2022-09-04T14:44:17.911734Z",
"structure_string": "Mg2 Sc3 Cr1 S8\n1.0\n6.487638 -0.000086 3.745759\n2.162501 6.074803 3.745692\n-0.000041 -0.000109 7.491590\nMg Sc Cr S\n2 3 1 8\ndirect\n0.874611 0.876139 0.874636 Mg\n0.125394 0.123841 0.125380 Mg\n0.500016 0.500012 0.499978 Sc\n0.500013 0.499992 -0.000004 Sc\n0.000001 0.499992 0.500020 Sc\n0.499939 0.000061 0.499967 Cr\n0.733703 0.754738 0.733717 S\n0.266291 0.245272 0.722173 S\n0.257870 0.726405 0.257862 S\n0.722171 0.245261 0.266279 S\n0.742135 0.273581 0.742124 S\n0.277835 0.754711 0.733734 S\n0.266291 0.245254 0.266291 S\n0.733735 0.754735 0.277843 S\n",
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],
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"density": 2.7670049185194108,
"density_atomic": 0.04741646875464631,
"volume": 295.25606540719355,
"volume_molar": 12.700525615184903,
"formula_full": "Mg2 Sc3 Cr1 S8",
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"energy": -90.51137825,
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{
"id": "mp-766401",
"created_at": "2022-09-04T14:44:17.718111Z",
"structure_string": "Na5 Fe6 Si12 O36\n1.0\n4.445214 8.307871 0.000000\n-4.445214 8.307871 0.000000\n0.000000 3.295393 9.056083\nNa Fe Si O\n5 6 12 36\ndirect\n0.713007 0.620582 0.332309 Na\n0.954211 0.045789 0.500000 Na\n0.379418 0.286993 0.667691 Na\n0.618423 0.713249 0.832988 Na\n0.286751 0.381577 0.167012 Na\n0.317894 0.016993 0.332626 Fe\n0.349639 0.650361 0.500000 Fe\n0.983007 0.682106 0.667374 Fe\n0.017631 0.308295 0.836324 Fe\n0.651362 0.348638 0.000000 Fe\n0.691705 0.982369 0.163676 Fe\n0.261800 0.940252 0.690106 Si\n0.070906 0.392932 0.478204 Si\n0.726653 0.403866 0.643466 Si\n0.940563 0.261251 0.188595 Si\n0.394449 0.069800 0.977774 Si\n0.596134 0.273347 0.356534 Si\n0.400249 0.728043 0.142862 Si\n0.607068 0.929094 0.521796 Si\n0.059748 0.738200 0.309894 Si\n0.271957 0.599751 0.857138 Si\n0.930200 0.605551 0.022226 Si\n0.738749 0.059437 0.811405 Si\n0.439656 0.950650 0.655891 O\n0.235220 0.225982 0.409386 O\n0.570987 0.913637 0.371272 O\n0.892947 0.384565 0.509166 O\n0.559025 0.567538 0.575538 O\n0.248054 0.903337 0.538525 O\n0.718562 0.225599 0.675891 O\n0.900727 0.891016 0.743282 O\n0.236783 0.581726 0.706784 O\n0.948356 0.440138 0.157597 O\n0.418274 0.763217 0.293216 O\n0.108984 0.099273 0.256718 O\n0.774401 0.281438 0.324109 O\n0.096663 0.751946 0.461475 O\n0.432462 0.440975 0.424462 O\n0.225088 0.232660 0.910663 O\n0.615435 0.107053 0.490834 O\n0.912580 0.570111 0.872658 O\n0.086363 0.429013 0.628728 O\n0.389893 0.890618 0.008940 O\n0.774018 0.764780 0.590614 O\n0.565954 0.558379 0.077095 O\n0.899397 0.252370 0.038731 O\n0.227345 0.712250 0.178178 O\n0.885506 0.903135 0.254181 O\n0.579439 0.238269 0.206297 O\n0.049350 0.560344 0.344109 O\n0.761731 0.420561 0.793703 O\n0.096865 0.114494 0.745819 O\n0.287750 0.772655 0.821822 O\n0.747630 0.100603 0.961269 O\n0.441621 0.434046 0.922905 O\n0.109382 0.610106 0.991060 O\n0.429889 0.087420 0.127342 O\n0.767340 0.774912 0.089337 O\n0.559862 0.051644 0.842403 O\n",
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"spacegroup": 5
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{
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"structure_string": "Sn2 H12 Cl4 O22\n1.0\n3.633002 -6.292545 0.000000\n3.633002 6.292545 0.000000\n0.000000 0.000000 9.984168\nSn H Cl O\n2 12 4 22\ndirect\n0.000000 0.000000 0.523851 Sn\n0.000000 0.000000 0.023851 Sn\n0.819055 0.216877 0.661812 H\n0.783123 0.602178 0.661812 H\n0.397822 0.180945 0.661812 H\n0.180945 0.783123 0.161812 H\n0.216877 0.397822 0.161812 H\n0.602178 0.819055 0.161812 H\n0.048086 0.296648 0.724598 H\n0.703352 0.751439 0.724598 H\n0.248561 0.951914 0.724598 H\n0.951914 0.703352 0.224598 H\n0.296648 0.248561 0.224598 H\n0.751439 0.048086 0.224598 H\n0.666667 0.333333 0.407158 Cl\n0.333333 0.666667 0.907158 Cl\n0.333333 0.666667 0.479456 Cl\n0.666667 0.333333 0.979456 Cl\n0.922266 0.172258 0.685762 O\n0.827742 0.750008 0.685762 O\n0.249992 0.077734 0.685762 O\n0.077734 0.827742 0.185762 O\n0.172258 0.249992 0.185762 O\n0.750008 0.922266 0.185762 O\n0.159774 0.695386 0.529373 O\n0.304614 0.464388 0.529373 O\n0.535612 0.840226 0.529373 O\n0.840226 0.304614 0.029373 O\n0.695386 0.535612 0.029373 O\n0.464388 0.159774 0.029373 O\n0.333333 0.666667 0.333503 O\n0.666667 0.333333 0.833503 O\n0.743056 0.549778 0.360256 O\n0.450222 0.193278 0.360256 O\n0.806722 0.256944 0.360256 O\n0.256944 0.450222 0.860256 O\n0.549778 0.806722 0.860256 O\n0.193278 0.743056 0.860256 O\n0.666667 0.333333 0.555911 O\n0.333333 0.666667 0.055911 O\n",
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{
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"structure_string": "Ba2 Al1 W3 O7\n1.0\n3.908055 0.000000 0.000000\n0.000000 4.158294 0.000000\n0.000000 0.000000 12.570409\nBa Al W O\n2 1 3 7\ndirect\n0.500000 0.500000 0.814010 Ba\n0.500000 0.500000 0.185357 Ba\n0.500000 0.500000 0.482100 Al\n0.000000 0.000000 0.627213 W\n0.000000 0.000000 0.390574 W\n0.000000 0.000000 0.998350 W\n0.000000 0.500000 0.998969 O\n0.500000 0.000000 0.665538 O\n0.500000 0.000000 0.331975 O\n0.000000 0.500000 0.649751 O\n0.000000 0.500000 0.360344 O\n0.000000 0.000000 0.845098 O\n0.000000 0.000000 0.150718 O\n",
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{
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}