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{
"id": "oqmd-70513",
"created_at": "2022-09-04T15:33:37.500507Z",
"updated_at": "2022-09-04T15:33:37.500533Z",
"structure_string": "Sb4 P4 C12 S12 N12 Cl12 O4\n1.0\n-6.935927 -6.935927 6.935927\n-6.935927 6.935927 -6.935927\n6.935927 -6.935927 -6.935927\nC Cl N O P S Sb\n12 12 12 4 4 12 4\ndirect\n0.772366 0.483606 0.000000 C\n0.483606 0.772366 0.000000 C\n0.711240 0.227634 0.227634 C\n0.227634 0.711240 0.227634 C\n0.516395 0.516395 0.288760 C\n0.772366 0.000000 0.483606 C\n0.000000 0.772366 0.483606 C\n0.516395 0.288760 0.516395 C\n0.288760 0.516395 0.516395 C\n0.227634 0.227634 0.711240 C\n0.483606 0.000000 0.772366 C\n0.000000 0.483606 0.772366 C\n0.375347 0.178448 0.000000 Cl\n0.178448 0.375347 0.000000 Cl\n0.375347 0.000000 0.178448 Cl\n0.000000 0.375347 0.178448 Cl\n0.821552 0.821552 0.196899 Cl\n0.178448 0.000000 0.375347 Cl\n0.000000 0.178448 0.375347 Cl\n0.803101 0.624653 0.624653 Cl\n0.624653 0.803101 0.624653 Cl\n0.624653 0.624653 0.803101 Cl\n0.821552 0.196899 0.821552 Cl\n0.196899 0.821552 0.821552 Cl\n0.869141 0.558423 0.000000 N\n0.558423 0.869141 0.000000 N\n0.689281 0.130858 0.130858 N\n0.130858 0.689281 0.130858 N\n0.441578 0.441578 0.310718 N\n0.441578 0.310718 0.441578 N\n0.310718 0.441578 0.441578 N\n0.869141 0.000000 0.558423 N\n0.000000 0.869141 0.558423 N\n0.130858 0.130858 0.689281 N\n0.558423 0.000000 0.869141 N\n0.000000 0.558423 0.869141 N\n0.779194 0.000000 0.000000 O\n0.000000 0.779194 0.000000 O\n0.220805 0.220805 0.220805 O\n0.000000 0.000000 0.779194 O\n0.654711 0.000000 0.000000 P\n0.000000 0.654711 0.000000 P\n0.345289 0.345289 0.345289 P\n0.000000 0.000000 0.654711 P\n0.647607 0.388740 0.000000 S\n0.388740 0.647607 0.000000 S\n0.611259 0.611259 0.258867 S\n0.741132 0.352393 0.352393 S\n0.352393 0.741132 0.352393 S\n0.647607 0.000000 0.388740 S\n0.000000 0.647607 0.388740 S\n0.611259 0.258867 0.611259 S\n0.258867 0.611259 0.611259 S\n0.388740 0.000000 0.647607 S\n0.000000 0.388740 0.647607 S\n0.352393 0.352393 0.741132 S\n0.209379 0.000000 0.000000 Sb\n0.000000 0.209379 0.000000 Sb\n0.000000 0.000000 0.209379 Sb\n0.790621 0.790621 0.790621 Sb\n",
"nsites": 60,
"nelements": 7,
"elements": [
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"Cl",
"N",
"O",
"P",
"S",
"Sb"
],
"chemical_system": "C-Cl-N-O-P-S-Sb",
"density": 2.236196796848611,
"density_atomic": 0.044954970634212756,
"volume": 1334.668873175446,
"volume_molar": 13.395939703755205,
"formula_full": "Sb4 P4 C12 S12 N12 Cl12 O4",
"formula_reduced": "SbPC3S3N3Cl3O",
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{
"id": "oqmd-44872",
"created_at": "2022-09-04T15:18:07.418183Z",
"updated_at": "2022-09-04T15:18:07.418207Z",
"structure_string": "Cd12 I24\n1.0\n4.298373 -0.000007 -0.000046\n-2.149192 3.722510 0.000000\n-0.000870 -0.000503 83.403843\nCd I\n12 24\ndirect\n0.666681 0.333341 0.020856 Cd\n0.000000 0.000000 0.104157 Cd\n0.000000 0.000000 0.187469 Cd\n0.666676 0.333337 0.270844 Cd\n0.666674 0.333338 0.354170 Cd\n0.000000 0.000000 0.437474 Cd\n0.000000 0.000000 0.520842 Cd\n0.000000 0.000000 0.604158 Cd\n0.666678 0.333340 0.687494 Cd\n0.000000 0.000000 0.770837 Cd\n0.666666 0.333333 0.854157 Cd\n0.666674 0.333338 0.937502 Cd\n0.000000 0.000000 0.000194 I\n0.333374 0.666688 0.041466 I\n0.666621 0.333312 0.083526 I\n0.333318 0.666659 0.124812 I\n0.666630 0.333315 0.166869 I\n0.333372 0.666686 0.208124 I\n0.000000 0.000000 0.250215 I\n0.333367 0.666684 0.291464 I\n0.000000 0.000000 0.333528 I\n0.333331 0.666666 0.374796 I\n0.666625 0.333311 0.416886 I\n0.333375 0.666688 0.458137 I\n0.666661 0.333330 0.500217 I\n0.333382 0.666691 0.541472 I\n0.666621 0.333309 0.583541 I\n0.333323 0.666662 0.624791 I\n0.000000 0.000000 0.666881 I\n0.333362 0.666681 0.708114 I\n0.666681 0.333340 0.750212 I\n0.333386 0.666693 0.791463 I\n0.000000 0.000000 0.833539 I\n0.333307 0.666653 0.874792 I\n0.000000 0.000000 0.916879 I\n0.333361 0.666680 0.958122 I\n",
"nsites": 36,
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"elements": [
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"density": 5.468229132398905,
"density_atomic": 0.026975957853047763,
"volume": 1334.5216579930523,
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"formula_full": "Cd12 I24",
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{
"id": "oqmd-4371",
"created_at": "2022-09-04T14:49:18.922187Z",
"updated_at": "2022-09-04T14:49:18.922212Z",
"structure_string": "Li8 P56\n1.0\n-6.725632 6.725632 7.374623\n6.725632 -6.725632 7.374623\n6.725632 6.725632 -7.374623\nLi P\n8 56\ndirect\n0.380319 0.119681 0.000000 Li\n0.119681 0.380319 0.000000 Li\n0.869681 0.369681 0.239363 Li\n0.880319 0.880319 0.260637 Li\n0.630319 0.869681 0.500000 Li\n0.369681 0.130319 0.500000 Li\n0.619681 0.619681 0.739363 Li\n0.130319 0.630319 0.760637 Li\n0.733515 0.115622 0.026977 P\n0.793461 0.411355 0.026977 P\n0.872203 0.628429 0.095102 P\n0.722899 0.966673 0.095102 P\n0.456539 0.983515 0.117894 P\n0.161355 0.634378 0.117894 P\n0.163047 0.919472 0.127810 P\n0.464764 0.708338 0.127810 P\n0.625000 0.332022 0.207022 P\n0.082022 0.375000 0.207022 P\n0.080528 0.208338 0.243575 P\n0.663047 0.535236 0.243575 P\n0.372203 0.277101 0.243774 P\n0.371571 0.466673 0.243774 P\n0.378429 0.783327 0.256226 P\n0.377797 0.972899 0.256226 P\n0.669472 0.041662 0.256425 P\n0.086953 0.714764 0.256425 P\n0.667978 0.875000 0.292978 P\n0.125000 0.917978 0.292978 P\n0.586953 0.330528 0.372190 P\n0.285236 0.541662 0.372190 P\n0.293461 0.266485 0.382106 P\n0.588645 0.615622 0.382106 P\n0.027101 0.283327 0.404898 P\n0.877797 0.621571 0.404898 P\n0.016485 0.134378 0.473023 P\n0.956539 0.838645 0.473023 P\n0.365622 0.483515 0.526977 P\n0.661355 0.543461 0.526977 P\n0.216673 0.472899 0.595102 P\n0.878429 0.622203 0.595102 P\n0.233515 0.206539 0.617894 P\n0.884378 0.911355 0.617894 P\n0.958338 0.214764 0.627810 P\n0.169472 0.913047 0.627810 P\n0.582022 0.375000 0.707022 P\n0.625000 0.832022 0.707022 P\n0.785236 0.413047 0.743575 P\n0.458338 0.830528 0.743575 P\n0.527101 0.122203 0.743774 P\n0.716673 0.121571 0.743774 P\n0.222899 0.127797 0.756226 P\n0.033327 0.128429 0.756226 P\n0.291662 0.419472 0.756425 P\n0.964764 0.836953 0.756425 P\n0.125000 0.417978 0.792978 P\n0.167978 0.875000 0.792978 P\n0.791662 0.035236 0.872190 P\n0.580528 0.336953 0.872190 P\n0.516485 0.043461 0.882106 P\n0.865622 0.338645 0.882106 P\n0.871571 0.627797 0.904898 P\n0.533327 0.777101 0.904898 P\n0.088645 0.706539 0.973023 P\n0.384378 0.766485 0.973023 P\n",
"nsites": 64,
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"elements": [
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"chemical_system": "Li-P",
"density": 2.2276673878254996,
"density_atomic": 0.047963841330296575,
"volume": 1334.3384980213025,
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"formula_full": "Li8 P56",
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{
"id": "oqmd-44509",
"created_at": "2022-09-04T15:18:07.411817Z",
"updated_at": "2022-09-04T15:18:07.411828Z",
"structure_string": "Cd12 I24\n1.0\n4.290132 -0.000044 -0.000233\n-2.145104 3.715430 0.000000\n-0.004482 -0.002588 83.706990\nCd I\n12 24\ndirect\n0.666692 0.333346 0.020837 Cd\n0.000000 0.000000 0.104150 Cd\n0.666656 0.333327 0.187496 Cd\n0.000000 0.000000 0.270843 Cd\n0.000000 0.000000 0.354142 Cd\n0.666653 0.333327 0.437486 Cd\n0.000000 0.000000 0.520832 Cd\n0.666687 0.333343 0.604134 Cd\n0.000000 0.000000 0.687480 Cd\n0.666692 0.333346 0.770838 Cd\n0.666686 0.333342 0.854154 Cd\n0.666654 0.333328 0.937501 Cd\n0.000000 0.000000 0.000215 I\n0.333361 0.666680 0.041457 I\n0.666627 0.333314 0.083566 I\n0.333288 0.666644 0.124783 I\n0.000000 0.000000 0.166887 I\n0.333355 0.666677 0.208125 I\n0.666725 0.333363 0.250224 I\n0.333380 0.666690 0.291470 I\n0.666627 0.333313 0.333555 I\n0.333291 0.666645 0.374793 I\n0.000000 0.000000 0.416881 I\n0.333358 0.666679 0.458112 I\n0.666725 0.333362 0.500214 I\n0.333387 0.666694 0.541452 I\n0.000000 0.000000 0.583545 I\n0.333267 0.666634 0.624802 I\n0.666632 0.333317 0.666888 I\n0.333383 0.666692 0.708127 I\n0.000000 0.000000 0.750230 I\n0.333365 0.666683 0.791447 I\n0.000000 0.000000 0.833548 I\n0.333267 0.666633 0.874776 I\n0.000000 0.000000 0.916892 I\n0.333357 0.666678 0.958119 I\n",
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{
"id": "oqmd-64515",
"created_at": "2022-09-04T15:35:34.608335Z",
"updated_at": "2022-09-04T15:35:34.608362Z",
"structure_string": "K8 Sn8 S32\n1.0\n9.699079 -0.000015 -0.014583\n-0.000015 10.104349 0.000000\n-4.398705 0.000007 13.619960\nK S Sn\n8 32 8\ndirect\n0.467760 0.773800 0.093668 K\n0.346829 0.362717 0.202917 K\n0.153171 0.862720 0.297083 K\n0.032238 0.273801 0.406330 K\n0.967762 0.726201 0.593669 K\n0.846830 0.137283 0.702918 K\n0.653170 0.637285 0.797082 K\n0.532239 0.226200 0.906332 K\n0.778991 0.724970 0.035949 S\n0.142611 0.601868 0.077340 S\n0.168243 0.958864 0.086583 S\n0.642776 0.441695 0.096108 S\n0.014122 0.271378 0.167499 S\n0.689417 0.142733 0.194380 S\n0.507794 0.065516 0.217731 S\n0.688314 0.343724 0.227785 S\n0.811685 0.843725 0.272216 S\n0.992205 0.565516 0.282269 S\n0.810583 0.642733 0.305620 S\n0.485878 0.771382 0.332501 S\n0.857224 0.941695 0.403891 S\n0.331755 0.458868 0.413417 S\n0.357392 0.101873 0.422661 S\n0.721011 0.224974 0.464050 S\n0.278987 0.775036 0.535949 S\n0.642613 0.898139 0.577342 S\n0.668243 0.541145 0.586581 S\n0.142780 0.058309 0.596109 S\n0.514121 0.228628 0.667498 S\n0.189416 0.357270 0.694381 S\n0.007792 0.434486 0.717731 S\n0.188314 0.156278 0.727785 S\n0.311685 0.656279 0.772214 S\n0.492208 0.934489 0.782271 S\n0.310581 0.857269 0.805619 S\n0.985877 0.728622 0.832500 S\n0.357223 0.558308 0.903890 S\n0.831756 0.041136 0.913417 S\n0.857389 0.398133 0.922660 S\n0.221008 0.275031 0.964050 S\n0.030271 0.172874 0.016484 Sn\n0.905852 0.500022 0.095138 Sn\n0.594148 0.000000 0.404862 Sn\n0.469728 0.672878 0.483516 Sn\n0.530274 0.327131 0.516485 Sn\n0.405855 0.000000 0.595140 Sn\n0.094147 0.499978 0.904861 Sn\n0.969728 0.827126 0.983516 Sn\n",
"nsites": 48,
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{
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"created_at": "2022-09-04T15:17:38.394722Z",
"updated_at": "2022-09-04T15:17:38.394750Z",
"structure_string": "Cs8 Co4 I16\n1.0\n11.004146 0.000000 0.000000\n0.000000 8.346660 0.000000\n0.000000 0.000000 14.523669\nCo Cs I\n4 8 16\ndirect\n0.761708 0.249999 0.076927 Co\n0.261708 0.249999 0.423074 Co\n0.738292 0.749999 0.576927 Co\n0.238292 0.749999 0.923073 Co\n0.370074 0.249999 0.107138 Cs\n0.980186 0.749999 0.164267 Cs\n0.480186 0.749999 0.335733 Cs\n0.870074 0.249999 0.392861 Cs\n0.129926 0.749999 0.607138 Cs\n0.519813 0.249999 0.664267 Cs\n0.019813 0.249999 0.835733 Cs\n0.629926 0.749999 0.892862 Cs\n0.316739 0.749999 0.090449 I\n0.994707 0.249999 0.100203 I\n0.673373 0.501499 0.153494 I\n0.673373 0.998500 0.153494 I\n0.173373 0.501499 0.346506 I\n0.173373 0.998500 0.346506 I\n0.494706 0.249999 0.399798 I\n0.816739 0.749999 0.409551 I\n0.183262 0.249999 0.590449 I\n0.505293 0.749999 0.600202 I\n0.826628 0.001500 0.653494 I\n0.826628 0.498500 0.653494 I\n0.326628 0.001500 0.846506 I\n0.326628 0.498500 0.846506 I\n0.005293 0.749999 0.899797 I\n0.683262 0.249999 0.909550 I\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.144535971809685,
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{
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"created_at": "2022-09-04T15:18:07.707907Z",
"updated_at": "2022-09-04T15:18:07.707928Z",
"structure_string": "Cd12 I24\n1.0\n4.289132 0.000000 0.000000\n-2.144566 3.714457 0.000000\n0.000000 0.000000 83.729136\nCd I\n12 24\ndirect\n0.333339 0.666679 0.020828 Cd\n0.666658 0.333314 0.104147 Cd\n0.333326 0.666652 0.187487 Cd\n0.666662 0.333322 0.270822 Cd\n0.333348 0.666695 0.354157 Cd\n0.333325 0.666649 0.437493 Cd\n0.666662 0.333322 0.520828 Cd\n0.333342 0.666684 0.604147 Cd\n0.666675 0.333349 0.687487 Cd\n0.333339 0.666679 0.770822 Cd\n0.666654 0.333306 0.854157 Cd\n0.666675 0.333349 0.937493 Cd\n0.666630 0.333257 0.000223 I\n0.000000 0.000000 0.041458 I\n0.333323 0.666647 0.083560 I\n0.000000 0.000000 0.124790 I\n0.666673 0.333343 0.166890 I\n0.000000 0.000000 0.208121 I\n0.333372 0.666744 0.250218 I\n0.000000 0.000000 0.291450 I\n0.666677 0.333352 0.333558 I\n0.000000 0.000000 0.374788 I\n0.666674 0.333346 0.416888 I\n0.000000 0.000000 0.458120 I\n0.333370 0.666741 0.500223 I\n0.000000 0.000000 0.541458 I\n0.666677 0.333352 0.583560 I\n0.000000 0.000000 0.624791 I\n0.333327 0.666655 0.666890 I\n0.000000 0.000000 0.708121 I\n0.666630 0.333257 0.750218 I\n0.000000 0.000000 0.791450 I\n0.333323 0.666647 0.833558 I\n0.000000 0.000000 0.874788 I\n0.333327 0.666655 0.916888 I\n0.000000 0.000000 0.958120 I\n",
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"elements": [
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"density": 5.470549772281541,
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"volume": 1333.955545936185,
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"formula_full": "Cd12 I24",
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{
"id": "oqmd-25433",
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