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{
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"results": [
{
"id": "mp-1233826",
"created_at": "2022-09-04T14:40:16.723337Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.223629 -0.028826 6.237906\n7.977364 -0.331800 0.271473\n-0.414670 9.271333 -0.043524\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.593871 0.277249 0.032729 Mg\n0.373248 0.611490 0.330388 Cd\n0.205357 0.084037 0.204575 Cd\n0.738748 0.449191 0.672905 Cd\n0.781690 0.881566 0.812173 Cd\n0.388212 0.672140 0.959915 Cu\n0.003114 0.008865 0.512841 Cu\n0.005175 0.480224 0.016952 Cu\n0.498170 0.000221 0.515228 Cu\n0.228863 0.628554 0.639544 As\n0.259129 0.081904 0.860500 As\n0.774356 0.360375 0.346937 As\n0.723042 0.876699 0.151161 As\n0.115018 0.729159 0.148153 H\n0.241101 0.246211 0.484609 H\n0.884643 0.248402 0.852927 H\n0.777926 0.768946 0.506803 H\n0.542950 0.345907 0.240092 O\n0.961882 0.881814 0.245070 O\n0.001477 0.635189 0.745699 O\n0.478319 0.051096 0.748096 O\n0.455988 0.630155 0.753787 O\n0.019303 0.091072 0.765533 O\n0.982453 0.328024 0.226153 O\n0.506185 0.887574 0.268067 O\n0.259755 0.453620 0.519924 O\n0.242640 0.931256 0.982267 O\n0.728620 0.559724 0.436807 O\n0.709336 0.039025 0.037592 O\n0.233248 0.793890 0.529232 O\n0.286144 0.268566 0.970540 O\n0.783637 0.230936 0.489531 O\n0.721437 0.698427 0.027564 O\n0.205621 0.623387 0.117103 O\n0.245885 0.123481 0.451075 O\n0.800028 0.353964 0.894589 O\n0.764261 0.881946 0.560081 O\n",
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"elements": [
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"Cd",
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Cd-Cu-H-Mg-O",
"density": 4.880640842603726,
"density_atomic": 0.08044599980687854,
"volume": 459.9358586980519,
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"formula_full": "Mg1 Cd4 Cu4 As4 H4 O20",
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"updated_at": "2021-11-28T01:34:49.322000Z",
"spacegroup": 1
},
{
"id": "mp-1213279",
"created_at": "2022-09-04T14:40:16.578499Z",
"structure_string": "H20 Pb4 C8 S4 N24 Cl4\n1.0\n11.932608 0.000000 0.000000\n0.000000 7.596597 0.000000\n0.000000 2.502514 9.344454\nH Pb C S N Cl\n20 4 8 4 24 4\ndirect\n0.578274 0.849285 0.849397 H\n0.421726 0.150715 0.150603 H\n0.078274 0.650715 0.150603 H\n0.921726 0.349285 0.849397 H\n0.694855 0.921978 0.075469 H\n0.305145 0.078022 0.924531 H\n0.194855 0.578022 0.924531 H\n0.805145 0.421978 0.075469 H\n0.398482 0.356220 0.039929 H\n0.601518 0.643780 0.960071 H\n0.898482 0.143780 0.960071 H\n0.101518 0.856220 0.039929 H\n0.900571 0.756080 0.055249 H\n0.099429 0.243920 0.944751 H\n0.400571 0.743920 0.944751 H\n0.599429 0.256080 0.055249 H\n0.627327 0.806233 0.220598 H\n0.372673 0.193767 0.779402 H\n0.127327 0.693767 0.779402 H\n0.872673 0.306233 0.220598 H\n0.655167 0.562708 0.659291 Pb\n0.344833 0.437292 0.340709 Pb\n0.155167 0.937292 0.340709 Pb\n0.844833 0.062708 0.659291 Pb\n0.896053 0.857547 0.234469 C\n0.103947 0.142453 0.765531 C\n0.396053 0.642453 0.765531 C\n0.603947 0.357547 0.234469 C\n0.766723 0.903486 0.384475 C\n0.233277 0.096514 0.615525 C\n0.266723 0.596514 0.615525 C\n0.733277 0.403486 0.384475 C\n0.637974 0.912972 0.461142 S\n0.362026 0.087028 0.538858 S\n0.137974 0.587028 0.538858 S\n0.862026 0.412972 0.461142 S\n0.701905 0.813344 0.165522 N\n0.298095 0.186656 0.834478 N\n0.201905 0.686656 0.834478 N\n0.798095 0.313344 0.165522 N\n0.947845 0.906315 0.340717 N\n0.052155 0.093685 0.659283 N\n0.447845 0.593685 0.659283 N\n0.552155 0.406315 0.340717 N\n0.783023 0.857870 0.255394 N\n0.216977 0.142130 0.744606 N\n0.283023 0.642130 0.744606 N\n0.716977 0.357870 0.255394 N\n0.945665 0.823672 0.117225 N\n0.054335 0.176328 0.882775 N\n0.445665 0.676328 0.882775 N\n0.554335 0.323672 0.117225 N\n0.437859 0.288429 0.132357 N\n0.562141 0.711571 0.867643 N\n0.937859 0.211571 0.867643 N\n0.062141 0.788429 0.132357 N\n0.866440 0.932133 0.435536 N\n0.133560 0.067867 0.564464 N\n0.366440 0.567867 0.564464 N\n0.633560 0.432133 0.435536 N\n0.353706 0.842569 0.138680 Cl\n0.646294 0.157431 0.861320 Cl\n0.853706 0.657431 0.861320 Cl\n0.146294 0.342569 0.138680 Cl\n",
"nsites": 64,
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"elements": [
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"Pb",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pb-S",
"density": 3.041095895259829,
"density_atomic": 0.07555645653423355,
"volume": 847.048722712433,
"volume_molar": 7.97038537305075,
"formula_full": "H20 Pb4 C8 S4 N24 Cl4",
"formula_reduced": "H5PbC2SN6Cl",
"formula_anonymous": "ABCD2E5F6",
"energy": -398.11809504,
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"updated_at": "2021-11-28T01:34:55.001000Z",
"spacegroup": 14
},
{
"id": "mp-1178083",
"created_at": "2022-09-04T14:40:15.268219Z",
"structure_string": "Li12 Cr1 Ni3 P4 C4 O28\n1.0\n6.442190 0.000000 0.000000\n0.000000 8.435856 0.000000\n0.000000 0.821090 9.946810\nLi Cr Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.896568 0.618917 Li\n0.000000 0.904033 0.115851 Li\n0.229208 0.724491 0.875403 Li\n0.770792 0.724491 0.875403 Li\n0.227881 0.724889 0.375603 Li\n0.772119 0.724889 0.375603 Li\n0.730809 0.275506 0.628012 Li\n0.269191 0.275506 0.628012 Li\n0.729776 0.275198 0.122584 Li\n0.270224 0.275198 0.122584 Li\n0.500000 0.098621 0.883357 Li\n0.500000 0.097349 0.383519 Li\n0.000000 0.334524 0.392182 Cr\n0.500000 0.667241 0.604850 Ni\n0.500000 0.668832 0.102255 Ni\n0.000000 0.334221 0.897376 Ni\n0.000000 0.585848 0.642536 P\n0.000000 0.590717 0.136235 P\n0.500000 0.415260 0.860793 P\n0.500000 0.416534 0.359980 P\n0.500000 0.960468 0.649228 C\n0.500000 0.960915 0.149025 C\n0.000000 0.040798 0.850688 C\n0.000000 0.028869 0.351962 C\n0.500000 0.923753 0.525645 O\n0.000000 0.894566 0.820188 O\n0.500000 0.925533 0.025363 O\n0.500000 0.844597 0.744008 O\n0.000000 0.884213 0.317028 O\n0.500000 0.844202 0.243232 O\n0.187349 0.689787 0.590195 O\n0.812651 0.689787 0.590195 O\n0.187942 0.692243 0.081597 O\n0.812058 0.692243 0.081597 O\n0.500000 0.581432 0.914372 O\n0.000000 0.564765 0.799725 O\n0.500000 0.581713 0.415479 O\n0.000000 0.577396 0.292354 O\n0.500000 0.437180 0.703667 O\n0.000000 0.419016 0.589769 O\n0.500000 0.439028 0.203243 O\n0.000000 0.419870 0.088285 O\n0.312709 0.310047 0.912174 O\n0.687291 0.310047 0.912174 O\n0.686251 0.310490 0.411523 O\n0.313749 0.310490 0.411523 O\n0.000000 0.157633 0.756294 O\n0.500000 0.107466 0.679705 O\n0.000000 0.146569 0.257701 O\n0.000000 0.077761 0.974435 O\n0.500000 0.107756 0.180433 O\n0.000000 0.059451 0.476140 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-Ni-O-P",
"density": 2.860798198603254,
"density_atomic": 0.09619596025730974,
"volume": 540.5632405031128,
"volume_molar": 6.2602844692143815,
"formula_full": "Li12 Cr1 Ni3 P4 C4 O28",
"formula_reduced": "Li12CrNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -367.32306692,
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"spacegroup": 6
},
{
"id": "mp-1196037",
"created_at": "2022-09-04T14:40:14.499367Z",
"structure_string": "Zn1 H20 Pd1 C4 N4 O12\n1.0\n7.295736 0.000000 0.000000\n0.000000 7.617635 0.000000\n-3.647868 -3.808817 7.547841\nZn H Pd C N O\n1 20 1 4 4 12\ndirect\n0.000000 0.500000 0.000000 Zn\n0.709394 0.364165 0.178972 H\n0.469578 0.814808 0.178972 H\n0.530422 0.635835 0.821028 H\n0.290606 0.185192 0.821028 H\n0.664958 0.297966 0.313930 H\n0.648972 0.015964 0.313930 H\n0.351028 0.702034 0.686070 H\n0.335042 0.984036 0.686070 H\n0.485061 0.369061 0.183021 H\n0.697960 0.813960 0.183021 H\n0.302040 0.630939 0.816979 H\n0.514939 0.186040 0.816979 H\n0.944934 0.090061 0.892205 H\n0.947271 0.802144 0.892205 H\n0.052729 0.909939 0.107795 H\n0.055066 0.197856 0.107795 H\n0.702658 0.811550 0.622170 H\n0.919512 0.810620 0.622170 H\n0.080488 0.188450 0.377830 H\n0.297343 0.189380 0.377830 H\n0.500000 0.000000 0.000000 Pd\n0.710136 0.317088 0.636140 C\n0.926004 0.319052 0.636140 C\n0.073996 0.682912 0.363860 C\n0.289864 0.680948 0.363860 C\n0.600399 0.291098 0.189534 N\n0.589136 0.898436 0.189534 N\n0.410864 0.708902 0.810466 N\n0.399601 0.101564 0.810466 N\n0.706421 0.391205 0.787634 O\n0.081213 0.396429 0.787634 O\n0.918787 0.608795 0.212366 O\n0.293579 0.603571 0.212366 O\n0.558963 0.243286 0.487783 O\n0.928820 0.244497 0.487783 O\n0.071180 0.756714 0.512217 O\n0.441037 0.755503 0.512217 O\n0.000000 0.218383 0.000000 O\n0.000000 0.781617 0.000000 O\n0.851176 0.851176 0.702352 O\n0.148824 0.148824 0.297648 O\n",
"nsites": 42,
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],
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"formula_full": "Zn1 H20 Pd1 C4 N4 O12",
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"spacegroup": 23
},
{
"id": "mp-1234744",
"created_at": "2022-09-04T14:40:19.790678Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.790326 0.042575 -0.034290\n4.332208 -7.455635 0.000518\n4.384782 -2.465441 -7.054365\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.750920 0.750509 0.744891 Mg\n0.115469 0.627278 0.631964 Mn\n0.385902 0.867715 0.872236 Mn\n0.948957 0.347173 0.354649 Mn\n0.557629 0.149125 0.149367 V\n0.980118 0.006834 0.005000 Cr\n0.520250 0.491810 0.492648 Cr\n0.252767 0.250002 0.544285 P\n0.249537 0.960785 0.248701 P\n0.247731 0.540124 0.961372 P\n0.744469 0.451683 0.051536 P\n0.748562 0.052382 0.749333 P\n0.756784 0.747069 0.443351 P\n0.075478 0.092107 0.357644 O\n0.076082 0.474365 0.091588 O\n0.086365 0.355283 0.479463 O\n0.189186 0.110184 0.753724 O\n0.425618 0.144370 0.410962 O\n0.320151 0.386098 0.550280 O\n0.184956 0.950643 0.114941 O\n0.313620 0.753818 0.387975 O\n0.578356 0.614919 0.993746 O\n0.316394 0.545734 0.751712 O\n0.770069 0.249722 0.068562 O\n0.579565 0.001095 0.804539 O\n0.413167 0.034569 0.143893 O\n0.181328 0.751562 0.952569 O\n0.714905 0.433440 0.251931 O\n0.411934 0.411684 0.032152 O\n0.728829 0.252109 0.588939 O\n0.768096 0.073864 0.907643 O\n0.739446 0.584366 0.424141 O\n0.583146 0.801093 0.609870 O\n0.775095 0.906397 0.243597 O\n0.923254 0.698329 0.492869 O\n0.916647 0.502344 0.887267 O\n0.919211 0.886562 0.693516 O\n",
"nsites": 37,
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],
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"density": 3.2784428451547414,
"density_atomic": 0.07993382434705798,
"volume": 462.8828947224244,
"volume_molar": 7.533907965985678,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
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"energy": -301.04468858,
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"updated_at": "2021-11-28T01:34:59.371000Z",
"spacegroup": 1
},
{
"id": "mp-1210396",
"created_at": "2022-09-04T14:40:12.818869Z",
"structure_string": "Na1 Cu5 Sb2 As6 H18 O34\n1.0\n7.177277 0.000000 0.000000\n-0.683695 10.002498 0.000000\n-2.715875 -3.535479 10.046641\nNa Cu Sb As H O\n1 5 2 6 18 34\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Cu\n0.077775 0.389025 0.181069 Cu\n0.922225 0.610975 0.818931 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.206744 0.197916 0.352036 As\n0.793256 0.802084 0.647964 As\n0.647312 0.354206 0.227061 As\n0.352688 0.645794 0.772939 As\n0.160894 0.704618 0.350542 As\n0.839106 0.295382 0.649458 As\n0.345296 0.054635 0.939646 H\n0.654704 0.945365 0.060354 H\n0.182266 0.029038 0.808893 H\n0.817734 0.970962 0.191107 H\n0.188037 0.257518 0.972821 H\n0.811963 0.742482 0.027179 H\n0.315959 0.904577 0.175842 H\n0.684041 0.095423 0.824158 H\n0.310231 0.797666 0.036583 H\n0.689769 0.202334 0.963417 H\n0.535028 0.147358 0.254311 H\n0.464972 0.852642 0.745689 H\n0.054990 0.369792 0.936719 H\n0.945010 0.630208 0.063281 H\n0.283668 0.291297 0.772200 H\n0.716332 0.708703 0.227800 H\n0.502676 0.693750 0.238554 H\n0.497324 0.306250 0.761446 H\n0.277238 0.353956 0.480419 O\n0.722762 0.646044 0.519581 O\n0.625904 0.189776 0.641275 O\n0.374096 0.810224 0.358725 O\n0.020989 0.186789 0.646066 O\n0.979012 0.813211 0.353934 O\n0.095261 0.588757 0.191894 O\n0.904739 0.411243 0.808106 O\n0.259764 0.883042 0.080783 O\n0.740236 0.116958 0.919217 O\n0.486684 0.426040 0.310300 O\n0.513316 0.573960 0.689700 O\n0.008691 0.096130 0.365404 O\n0.991309 0.903870 0.634596 O\n0.205414 0.635565 0.475498 O\n0.794586 0.364435 0.524502 O\n0.103519 0.585359 0.694778 O\n0.896481 0.414641 0.305222 O\n0.282508 0.024803 0.576569 O\n0.717492 0.975197 0.423431 O\n0.604985 0.168165 0.193308 O\n0.395015 0.831835 0.806692 O\n0.134093 0.204266 0.194878 O\n0.865907 0.795734 0.805122 O\n0.156948 0.354564 0.009560 O\n0.843052 0.645436 0.990440 O\n0.394175 0.091131 0.356841 O\n0.605825 0.908869 0.643159 O\n0.589708 0.646822 0.188618 O\n0.410292 0.353178 0.811382 O\n0.613355 0.358428 0.068260 O\n0.386645 0.641572 0.931740 O\n0.226096 0.087810 0.903028 O\n0.773904 0.912190 0.096972 O\n",
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"density": 3.6742059854453597,
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"formula_full": "Na1 Cu5 Sb2 As6 H18 O34",
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"energy": -380.62265142,
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"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
"structure_string": "Yb4 Si16 H144 C48 N8 Cl4\n1.0\n9.532482 0.000000 0.000000\n-4.325584 11.746872 0.000000\n-2.225826 -3.536439 25.595315\nYb Si H C N Cl\n4 16 144 48 8 4\ndirect\n0.909418 0.307329 0.176052 Yb\n0.090582 0.692671 0.823948 Yb\n0.136279 0.345470 0.320621 Yb\n0.863721 0.654530 0.679379 Yb\n0.861545 0.082257 0.089658 Si\n0.138455 0.917743 0.910342 Si\n0.638427 0.017237 0.171874 Si\n0.361573 0.982763 0.828126 Si\n0.995666 0.575029 0.135493 Si\n0.004334 0.424971 0.864507 Si\n0.660811 0.415447 0.103170 Si\n0.339189 0.584553 0.896830 Si\n0.497121 0.500845 0.355979 Si\n0.502879 0.499155 0.644021 Si\n0.314515 0.659216 0.366622 Si\n0.685485 0.340784 0.633378 Si\n0.958851 0.222884 0.421203 Si\n0.041149 0.777116 0.578797 Si\n0.087973 0.060730 0.360501 Si\n0.912027 0.939269 0.639499 Si\n0.954764 0.287521 0.067757 H\n0.045236 0.712479 0.932243 H\n0.099914 0.257619 0.106381 H\n0.900086 0.742381 0.893619 H\n0.050405 0.203400 0.039514 H\n0.949595 0.796600 0.960486 H\n0.912921 0.915018 0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 H\n0.900362 0.729531 0.169030 H\n0.099638 0.270469 0.830970 H\n0.203546 0.490548 0.134545 H\n0.796454 0.509452 0.865455 H\n0.269219 0.635784 0.163297 H\n0.730781 0.364216 0.836703 H\n0.173185 0.527548 0.199550 H\n0.826815 0.472452 0.800450 H\n0.084400 0.600185 0.046903 H\n0.915600 0.399815 0.953097 H\n0.909378 0.620599 0.048824 H\n0.090622 0.379401 0.951176 H\n0.078632 0.730089 0.079514 H\n0.921368 0.269911 0.920486 H\n0.684640 0.616280 0.087829 H\n0.315360 0.383720 0.912171 H\n0.495212 0.519956 0.075356 H\n0.504788 0.480044 0.924644 H\n0.580105 0.575300 0.140745 H\n0.419895 0.424700 0.859255 H\n0.550406 0.225566 0.135264 H\n0.449594 0.774434 0.864736 H\n0.505531 0.331533 0.174985 H\n0.494469 0.668467 0.825015 H\n0.412372 0.278040 0.110557 H\n0.587628 0.721960 0.889443 H\n0.695267 0.391120 0.006192 H\n0.304733 0.608880 0.993808 H\n0.635687 0.257685 0.032136 H\n0.364313 0.742315 0.967864 H\n0.505649 0.328144 0.019536 H\n0.494351 0.671856 0.980464 H\n0.410631 0.290162 0.367572 H\n0.589369 0.709838 0.632428 H\n0.386999 0.304842 0.299362 H\n0.613001 0.695158 0.700638 H\n0.566860 0.333574 0.332098 H\n0.433140 0.666426 0.667902 H\n0.622008 0.467073 0.438534 H\n0.377992 0.532927 0.561466 H\n0.723088 0.604892 0.421745 H\n0.276912 0.395108 0.578255 H\n0.556087 0.582136 0.451761 H\n0.443913 0.417864 0.548239 H\n0.569012 0.566396 0.269822 H\n0.430988 0.433604 0.730178 H\n0.681650 0.669294 0.323398 H\n0.318350 0.330706 0.676602 H\n0.716019 0.540013 0.307365 H\n0.283981 0.459987 0.692635 H\n0.516626 0.752210 0.443667 H\n0.483374 0.247790 0.556333 H\n0.366780 0.806112 0.444566 H\n0.633220 0.193888 0.555434 H\n0.343355 0.669417 0.464340 H\n0.656645 0.330583 0.535660 H\n0.049181 0.616480 0.388086 H\n0.950819 0.383520 0.611914 H\n0.119462 0.745500 0.360162 H\n0.880538 0.254500 0.639838 H\n0.053307 0.610762 0.319508 H\n0.946693 0.389238 0.680492 H\n0.536903 0.771311 0.323229 H\n0.463097 0.228689 0.676771 H\n0.364992 0.730257 0.280899 H\n0.635008 0.269743 0.719101 H\n0.411382 0.846478 0.332328 H\n0.588618 0.153522 0.667672 H\n0.108699 0.436113 0.437262 H\n0.891301 0.563887 0.562738 H\n0.943540 0.404761 0.391256 H\n0.056460 0.595239 0.608744 H\n0.927933 0.401219 0.458329 H\n0.072067 0.598781 0.541671 H\n0.710229 0.068814 0.427421 H\n0.289771 0.931186 0.572579 H\n0.690161 0.202757 0.420253 H\n0.309839 0.797243 0.579747 H\n0.708679 0.115870 0.364781 H\n0.291321 0.884130 0.635219 H\n0.143479 0.216655 0.495441 H\n0.856521 0.783345 0.504559 H\n0.982826 0.238102 0.518090 H\n0.017174 0.761898 0.481910 H\n0.969572 0.098752 0.490633 H\n0.030428 0.901248 0.509367 H\n0.336706 0.139292 0.419773 H\n0.663294 0.860708 0.580227 H\n0.203715 0.024213 0.444897 H\n0.796285 0.975787 0.555103 H\n0.295194 0.995323 0.390923 H\n0.704806 0.004677 0.609077 H\n0.815395 0.936257 0.340941 H\n0.184605 0.063743 0.659059 H\n0.929777 0.853520 0.354336 H\n0.070223 0.146480 0.645664 H\n0.885787 0.934496 0.406584 H\n0.114213 0.065504 0.593416 H\n0.255088 0.096488 0.288775 H\n0.744912 0.903512 0.711225 H\n0.146192 0.949263 0.287911 H\n0.853808 0.050737 0.712089 H\n0.062319 0.042011 0.261775 H\n0.937681 0.957989 0.738225 H\n0.003318 0.221476 0.075234 C\n0.996682 0.778524 0.924766 C\n0.974218 0.987317 0.103210 C\n0.025782 0.012683 0.896790 C\n0.726974 0.014848 0.027593 C\n0.273026 0.985152 0.972407 C\n0.459637 0.937828 0.125403 C\n0.540363 0.062172 0.874597 C\n0.584414 0.084710 0.231485 C\n0.415586 0.915290 0.768515 C\n0.700361 0.901688 0.197393 C\n0.299639 0.098312 0.802607 C\n0.980460 0.691757 0.184607 C\n0.019540 0.308243 0.815393 C\n0.174746 0.553082 0.160107 C\n0.825254 0.446918 0.839893 C\n0.019117 0.636333 0.071425 C\n0.980883 0.363667 0.928575 C\n0.600992 0.544430 0.102119 C\n0.399008 0.455570 0.897881 C\n0.521753 0.303481 0.135270 C\n0.478247 0.696519 0.864730 C\n0.624342 0.342061 0.033173 C\n0.375658 0.657939 0.966827 C\n0.457512 0.342429 0.337220 C\n0.542488 0.657571 0.662780 C\n0.609704 0.543138 0.423652 C\n0.390296 0.456862 0.576348 C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Yb",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Yb",
"density": 1.2265679668781821,
"density_atomic": 0.07815545741993121,
"volume": 2866.082643422358,
"volume_molar": 7.705336209143897,
"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
"formula_reduced": "YbSi4H36C12N2Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1169.32683491,
"energy_per_atom": -5.2202090844196425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1163.98283491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2364077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.236000Z",
"spacegroup": 2
}
]
}