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{
"id": "mp-651073",
"created_at": "2022-09-04T14:42:52.528379Z",
"structure_string": "Cd4 As8 C16 S4 N16 O8 F48\n1.0\n8.446030 0.000000 0.000000\n0.000000 13.173589 0.000000\n0.000000 0.000000 15.027224\nCd As C S N O F\n4 8 16 4 16 8 48\ndirect\n0.750000 0.891126 0.809612 Cd\n0.750000 0.608874 0.309612 Cd\n0.250000 0.391126 0.690388 Cd\n0.250000 0.108874 0.190388 Cd\n0.750000 0.588524 0.863689 As\n0.250000 0.088524 0.636311 As\n0.750000 0.911476 0.363689 As\n0.750000 0.359982 0.415123 As\n0.250000 0.859982 0.084877 As\n0.250000 0.640018 0.584877 As\n0.750000 0.140018 0.915123 As\n0.250000 0.411476 0.136311 As\n0.668460 0.366498 0.695847 C\n0.750000 0.764941 0.110983 C\n0.168460 0.633502 0.304153 C\n0.331540 0.633502 0.304153 C\n0.668460 0.133502 0.195847 C\n0.331540 0.866498 0.804153 C\n0.750000 0.816749 0.031344 C\n0.250000 0.316749 0.468656 C\n0.750000 0.735059 0.610983 C\n0.250000 0.183251 0.968656 C\n0.168460 0.866498 0.804153 C\n0.831540 0.366498 0.695847 C\n0.831540 0.133502 0.195847 C\n0.750000 0.683251 0.531344 C\n0.250000 0.235059 0.889017 C\n0.250000 0.264941 0.389017 C\n0.750000 0.436024 0.106772 S\n0.250000 0.936024 0.393228 S\n0.250000 0.563976 0.893228 S\n0.750000 0.063976 0.606772 S\n0.969060 0.129921 0.196926 N\n0.250000 0.218409 0.323168 N\n0.750000 0.856636 0.962305 N\n0.750000 0.718409 0.176832 N\n0.030940 0.870079 0.803074 N\n0.530940 0.370079 0.696926 N\n0.469060 0.870079 0.803074 N\n0.469060 0.629921 0.303074 N\n0.250000 0.281591 0.823168 N\n0.250000 0.356636 0.537695 N\n0.250000 0.143364 0.037695 N\n0.969060 0.370079 0.696926 N\n0.530940 0.129921 0.196926 N\n0.750000 0.643364 0.462305 N\n0.750000 0.781591 0.676832 N\n0.030940 0.629921 0.303074 N\n0.250000 0.495956 0.816379 O\n0.750000 0.995956 0.683621 O\n0.250000 0.671165 0.875594 O\n0.750000 0.504044 0.183621 O\n0.750000 0.328835 0.124406 O\n0.250000 0.828835 0.375594 O\n0.250000 0.004044 0.316379 O\n0.750000 0.171165 0.624406 O\n0.104209 0.315880 0.152213 F\n0.750000 0.936601 0.247725 F\n0.750000 0.613889 0.979938 F\n0.894768 0.448629 0.373022 F\n0.604209 0.684120 0.847787 F\n0.394768 0.551371 0.626978 F\n0.898633 0.004021 0.379882 F\n0.902470 0.280197 0.453787 F\n0.402470 0.780197 0.046213 F\n0.250000 0.386111 0.020062 F\n0.750000 0.075110 0.018306 F\n0.605232 0.448629 0.373022 F\n0.750000 0.886111 0.479938 F\n0.395791 0.184120 0.652213 F\n0.895791 0.815880 0.347787 F\n0.604209 0.815880 0.347787 F\n0.097530 0.719803 0.546213 F\n0.902470 0.219803 0.953787 F\n0.601367 0.004021 0.379882 F\n0.398633 0.504021 0.120118 F\n0.398633 0.995979 0.620118 F\n0.101367 0.504021 0.120118 F\n0.605232 0.051371 0.873022 F\n0.597530 0.280197 0.453787 F\n0.101367 0.995979 0.620118 F\n0.750000 0.563399 0.747725 F\n0.402470 0.719803 0.546213 F\n0.250000 0.063399 0.752275 F\n0.097530 0.780197 0.046213 F\n0.250000 0.575110 0.481694 F\n0.104209 0.184120 0.652213 F\n0.250000 0.703445 0.687870 F\n0.250000 0.113889 0.520062 F\n0.750000 0.203445 0.812130 F\n0.895791 0.684120 0.847787 F\n0.394768 0.948629 0.126978 F\n0.250000 0.924890 0.981694 F\n0.105232 0.551371 0.626978 F\n0.750000 0.296555 0.312130 F\n0.105232 0.948629 0.126978 F\n0.894768 0.051371 0.873022 F\n0.750000 0.424890 0.518306 F\n0.601367 0.495979 0.879882 F\n0.395791 0.315880 0.152213 F\n0.250000 0.436601 0.252275 F\n0.250000 0.796555 0.187870 F\n0.898633 0.495979 0.879882 F\n0.597530 0.219803 0.953787 F\n",
"nsites": 104,
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"elements": [
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"As",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-C-Cd-F-N-O-S",
"density": 2.615426995670442,
"density_atomic": 0.06220106913659925,
"volume": 1671.9969840326453,
"volume_molar": 9.681731911673138,
"formula_full": "Cd4 As8 C16 S4 N16 O8 F48",
"formula_reduced": "CdAs2C4SN4(OF6)2",
"formula_anonymous": "ABC2D2E4F4G12",
"energy": -621.83523399,
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"updated_at": "2021-11-28T01:35:57.046000Z",
"spacegroup": 62
},
{
"id": "mp-696056",
"created_at": "2022-09-04T14:42:12.842639Z",
"structure_string": "K4 H8 Pt2 C12 S12 N12 O4\n1.0\n11.322091 0.000000 0.000000\n0.000000 7.414152 0.000000\n0.000000 1.959602 11.297948\nK H Pt C S N O\n4 8 2 12 12 12 4\ndirect\n0.346857 0.893654 0.499993 K\n0.846857 0.606346 0.500007 K\n0.653143 0.106346 0.500007 K\n0.153143 0.393654 0.499993 K\n0.408771 0.377965 0.450428 H\n0.908771 0.122035 0.549572 H\n0.591229 0.622035 0.549572 H\n0.091229 0.877965 0.450428 H\n0.423346 0.300881 0.584263 H\n0.923346 0.199119 0.415737 H\n0.576654 0.699119 0.415737 H\n0.076654 0.800881 0.584263 H\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.324563 0.563769 0.766224 C\n0.824563 0.936231 0.233776 C\n0.675437 0.436231 0.233776 C\n0.175437 0.063769 0.766224 C\n0.406508 0.654637 0.238572 C\n0.906508 0.845363 0.761428 C\n0.593492 0.345363 0.761428 C\n0.093492 0.154637 0.238572 C\n0.440537 0.169055 0.220524 C\n0.940537 0.330945 0.779476 C\n0.559463 0.830945 0.779476 C\n0.059463 0.669055 0.220524 C\n0.320962 0.624486 0.898696 S\n0.820962 0.875514 0.101304 S\n0.679038 0.375514 0.101304 S\n0.179038 0.124486 0.898696 S\n0.479240 0.743746 0.117003 S\n0.979240 0.756254 0.882997 S\n0.520760 0.256254 0.882997 S\n0.020760 0.243746 0.117003 S\n0.361177 0.292398 0.114087 S\n0.861177 0.207602 0.885913 S\n0.638823 0.707602 0.885913 S\n0.138823 0.792398 0.114087 S\n0.320462 0.530042 0.669595 N\n0.820462 0.969958 0.330405 N\n0.679538 0.469958 0.330405 N\n0.179538 0.030042 0.669595 N\n0.356827 0.601396 0.328485 N\n0.856827 0.898604 0.671515 N\n0.643173 0.398604 0.671515 N\n0.143173 0.101396 0.328485 N\n0.490000 0.075174 0.299001 N\n0.990000 0.424826 0.700999 N\n0.510000 0.924826 0.700999 N\n0.010000 0.575174 0.299001 N\n0.413439 0.262978 0.507425 O\n0.913439 0.237022 0.492575 O\n0.586561 0.737022 0.492575 O\n0.086561 0.762978 0.507425 O\n",
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"density": 2.3035038105891847,
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"volume": 948.3915985598491,
"volume_molar": 10.576569818757084,
"formula_full": "K4 H8 Pt2 C12 S12 N12 O4",
"formula_reduced": "K2H4PtC6S6(N3O)2",
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"updated_at": "2021-11-28T01:35:49.321000Z",
"spacegroup": 14
},
{
"id": "mp-1209450",
"created_at": "2022-09-04T14:40:42.813714Z",
"structure_string": "U2 H24 W6 C4 S4 N12 O20\n1.0\n4.354244 6.022335 0.000000\n-4.354244 6.022335 0.000000\n0.000000 5.885333 19.719311\nU H W C S N O\n2 24 6 4 4 12 20\ndirect\n0.740771 0.259229 0.250000 U\n0.259229 0.740771 0.750000 U\n0.615617 0.854871 0.108031 H\n0.384383 0.145129 0.891969 H\n0.145129 0.384383 0.391969 H\n0.854871 0.615617 0.608031 H\n0.842750 0.857854 0.596291 H\n0.157250 0.142146 0.403709 H\n0.142146 0.157250 0.903709 H\n0.857854 0.842750 0.096291 H\n0.344576 0.253621 0.057447 H\n0.655424 0.746379 0.942553 H\n0.746379 0.655424 0.442553 H\n0.253621 0.344576 0.557447 H\n0.738648 0.985608 0.429516 H\n0.261352 0.014392 0.570484 H\n0.014392 0.261352 0.070484 H\n0.985608 0.738648 0.929516 H\n0.505817 0.767645 0.021743 H\n0.494183 0.232355 0.978257 H\n0.232355 0.494183 0.478257 H\n0.767645 0.505817 0.521743 H\n0.776175 0.061803 0.497758 H\n0.223825 0.938197 0.502242 H\n0.938197 0.223825 0.002242 H\n0.061803 0.776175 0.997758 H\n0.236188 0.763812 0.250000 W\n0.763812 0.236188 0.750000 W\n0.243957 0.632677 0.115669 W\n0.756043 0.367323 0.884331 W\n0.367323 0.756043 0.384331 W\n0.632677 0.243957 0.615669 W\n0.774976 0.799745 0.014168 C\n0.225024 0.200255 0.985832 C\n0.200255 0.225024 0.485832 C\n0.799745 0.774976 0.514168 C\n0.291722 0.183310 0.211279 S\n0.708278 0.816690 0.788721 S\n0.816690 0.708278 0.288721 S\n0.183310 0.291722 0.711279 S\n0.744107 0.844433 0.076129 N\n0.255893 0.155567 0.923871 N\n0.155567 0.255893 0.423871 N\n0.844433 0.744107 0.576129 N\n0.785043 0.949129 0.475191 N\n0.214957 0.050871 0.524809 N\n0.050871 0.214957 0.024809 N\n0.949129 0.785043 0.975191 N\n0.368656 0.219473 0.010173 N\n0.631344 0.780527 0.989827 N\n0.780527 0.631345 0.489827 N\n0.219473 0.368656 0.510173 N\n0.680971 0.724883 0.355833 O\n0.319029 0.275117 0.644167 O\n0.275117 0.319029 0.144167 O\n0.724883 0.680971 0.855833 O\n0.811367 0.904138 0.248541 O\n0.188633 0.095862 0.751459 O\n0.095862 0.188633 0.251459 O\n0.904138 0.811367 0.748541 O\n0.407421 0.236298 0.249565 O\n0.592579 0.763702 0.750435 O\n0.763702 0.592579 0.250435 O\n0.236298 0.407421 0.749565 O\n0.695618 0.207969 0.343377 O\n0.304382 0.792031 0.656623 O\n0.792031 0.304382 0.156623 O\n0.207969 0.695618 0.843377 O\n0.387958 0.984900 0.194443 O\n0.612042 0.015100 0.805557 O\n0.015100 0.612042 0.305557 O\n0.984900 0.387958 0.694443 O\n",
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"formula_full": "U2 H24 W6 C4 S4 N12 O20",
"formula_reduced": "UH12W3C2S2(N3O5)2",
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"energy": -474.63598246,
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"spacegroup": 15
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{
"id": "mp-1200911",
"created_at": "2022-09-04T14:40:41.669862Z",
"structure_string": "Mn2 P2 H30 C6 N2 Cl6 O6\n1.0\n-6.452063 0.000000 1.087508\n0.014649 0.000000 -8.745529\n0.000000 -11.090606 0.000000\nMn P H C N Cl O\n2 2 30 6 2 6 6\ndirect\n0.006832 0.866439 0.998582 Mn\n0.993168 0.133561 0.498582 Mn\n0.269614 0.246482 0.000728 P\n0.730386 0.753518 0.500728 P\n0.023103 0.471254 0.124322 H\n0.976897 0.528746 0.624322 H\n0.120503 0.457636 0.265285 H\n0.879497 0.542364 0.765285 H\n0.998199 0.299147 0.199972 H\n0.001801 0.700853 0.699972 H\n0.635911 0.880499 0.861741 H\n0.364089 0.119501 0.361741 H\n0.803551 0.001888 0.798569 H\n0.196449 0.998112 0.298569 H\n0.609423 0.855678 0.125419 H\n0.390577 0.144322 0.625419 H\n0.770328 0.987223 0.185014 H\n0.229673 0.012777 0.685014 H\n0.218959 0.298008 0.791745 H\n0.781041 0.701992 0.291745 H\n0.376278 0.458451 0.868585 H\n0.623722 0.541549 0.368585 H\n0.101139 0.422964 0.888658 H\n0.898861 0.577036 0.388658 H\n0.545735 0.117226 0.063739 H\n0.454265 0.882774 0.563739 H\n0.636151 0.296759 0.985198 H\n0.363849 0.703241 0.485198 H\n0.524594 0.126114 0.903581 H\n0.475406 0.873886 0.403581 H\n0.381868 0.323507 0.202700 H\n0.618132 0.676493 0.702700 H\n0.392596 0.489142 0.106346 H\n0.607404 0.510858 0.606346 H\n0.300212 0.377160 0.132057 C\n0.699788 0.622840 0.632057 C\n0.238190 0.368002 0.874337 C\n0.761810 0.631998 0.374337 C\n0.518841 0.190922 0.987609 C\n0.481159 0.809078 0.487609 C\n0.097782 0.403260 0.182217 N\n0.902218 0.596740 0.682217 N\n0.252009 0.811843 0.165457 Cl\n0.747991 0.188157 0.665457 Cl\n0.834467 0.577277 0.982706 Cl\n0.165533 0.422723 0.482706 Cl\n0.258823 0.838976 0.819650 Cl\n0.741177 0.161024 0.319650 Cl\n0.089529 0.116007 0.020718 O\n0.910471 0.883993 0.520718 O\n0.785714 0.905667 0.847170 O\n0.214286 0.094333 0.347170 O\n0.758750 0.896523 0.130407 O\n0.241250 0.103477 0.630407 O\n",
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"elements": [
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"formula_full": "Mn2 P2 H30 C6 N2 Cl6 O6",
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{
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{
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},
{
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0.333228 H\n0.594784 0.310898 0.683392 H\n0.405216 0.689102 0.316608 H\n0.439891 0.201782 0.658857 H\n0.560109 0.798218 0.341143 H\n0.148418 0.511598 0.214503 H\n0.851583 0.488402 0.785497 H\n0.180867 0.459080 0.143080 H\n0.819133 0.540920 0.856920 H\n0.026393 0.415413 0.150587 H\n0.973607 0.584587 0.849413 H\n0.029792 0.118803 0.536407 H\n0.970208 0.881197 0.463593 H\n0.107580 0.224340 0.614097 H\n0.892420 0.775660 0.385903 H\n0.947058 0.296140 0.554959 H\n0.052942 0.703860 0.445041 H\n0.104605 0.408293 0.566620 H\n0.895395 0.591707 0.433380 H\n0.022280 0.299303 0.489173 H\n0.977720 0.700697 0.510827 H\n0.103078 0.718048 0.109459 H\n0.896922 0.281952 0.890541 H\n0.033483 0.609786 0.031743 H\n0.966517 0.390214 0.968257 H\n0.940515 0.779897 0.046883 H\n0.059485 0.220103 0.953117 H\n0.019783 0.787137 0.982467 H\n0.980217 0.212863 0.017533 H\n0.095385 0.897612 0.059908 H\n0.904615 0.102388 0.940092 H\n0.566208 0.943683 0.011640 H\n0.433792 0.056317 0.988360 H\n0.579492 0.819190 0.046393 H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 H\n0.475766 0.114860 0.753512 H\n0.524234 0.885140 0.246488 H\n0.634850 0.227235 0.788073 H\n0.365150 0.772765 0.211927 H\n0.081026 0.324665 0.240653 H\n0.918974 0.675335 0.759347 H\n0.230812 0.343497 0.220288 H\n0.769188 0.656503 0.779712 H\n0.065791 0.120601 0.170112 H\n0.934209 0.879399 0.829888 H\n0.115374 0.197358 0.110155 H\n0.884626 0.802642 0.889845 H\n0.962946 0.185520 0.128104 H\n0.037054 0.814480 0.871896 H\n0.093997 0.216164 0.561917 C\n0.906003 0.783836 0.438083 C\n0.039261 0.311060 0.541686 C\n0.960739 0.688940 0.458314 C\n0.093509 0.708436 0.057379 C\n0.906491 0.291564 0.942621 C\n0.034466 0.799002 0.034967 C\n0.965534 0.200998 0.965033 C\n0.631221 0.916828 0.044987 C\n0.368779 0.083172 0.955013 C\n0.755786 0.929927 0.024144 C\n0.244214 0.070073 0.975856 C\n0.360928 0.563691 0.463662 C\n0.639072 0.436309 0.536338 C\n0.240260 0.570694 0.483474 C\n0.759740 0.429306 0.516526 C\n0.851605 0.181004 0.304566 C\n0.148395 0.818996 0.695434 C\n0.907612 0.294358 0.362747 C\n0.092388 0.705642 0.637253 C\n0.493684 0.308329 0.755771 C\n0.506316 0.691671 0.244229 C\n0.532045 0.211104 0.783600 C\n0.467955 0.788896 0.216400 C\n0.128203 0.323522 0.200266 C\n0.871797 0.676478 0.799734 C\n0.063998 0.199557 0.148810 C\n0.936002 0.800443 0.851190 C\n0.223025 0.235097 0.547009 N\n0.776975 0.764903 0.452991 N\n0.225569 0.732093 0.045853 N\n0.774431 0.267907 0.954147 N\n0.655056 -0.000072 0.111132 N\n0.344944 0.000072 0.888868 N\n0.329159 0.480958 0.396603 N\n0.670841 0.519042 0.603397 N\n0.869333 0.065132 0.319714 N\n0.130667 0.934868 0.680286 N\n0.499158 0.292588 0.686377 N\n0.500842 0.707412 0.313623 N\n0.120429 0.434248 0.174558 N\n0.879571 0.565752 0.825442 N\n0.801866 0.713709 0.123560 O\n0.198134 0.286291 0.876440 O\n0.645073 0.604512 0.991642 O\n0.354927 0.395488 0.008358 O\n0.486171 0.420416 0.900187 O\n0.513829 0.579584 0.099813 O\n0.687336 0.428276 0.070847 O\n0.312664 0.571724 0.929153 O\n0.192459 0.781566 0.377895 O\n0.807541 0.218434 0.622105 O\n0.293745 0.075200 0.431641 O\n0.706255 0.924800 0.568359 O\n0.487703 0.919256 0.422306 O\n0.512297 0.080744 0.577694 O\n0.688220 0.102185 0.493903 O\n0.311780 0.897815 0.506097 O\n0.140047 0.746781 0.254702 O\n0.859953 0.253219 0.745298 O\n0.138863 0.035460 0.321156 O\n0.861137 0.964540 0.678844 O\n0.243281 0.956365 0.190073 O\n0.756719 0.043635 0.809927 O\n0.996254 0.875594 0.201545 O\n0.003746 0.124406 0.798455 O\n0.364300 0.210462 0.352836 O\n0.635700 0.789538 0.647164 O\n0.485130 0.091525 0.240639 O\n0.514870 0.908474 0.759361 O\n0.388396 0.677627 0.662682 O\n0.611604 0.322373 0.337318 O\n0.604298 0.113799 0.382958 O\n0.395702 0.886201 0.617042 O\n0.344196 0.155407 0.159811 O\n0.655804 0.844593 0.840189 O\n0.500612 0.590100 0.746072 O\n0.499388 0.409900 0.253928 O\n0.631977 0.620864 0.878171 O\n0.368023 0.379136 0.121829 O\n0.611646 0.298418 0.149730 O\n0.388354 0.701582 0.850270 O\n0.829518 0.720054 0.243995 O\n0.170482 0.279946 0.756005 O\n0.839520 0.462352 0.179824 O\n0.160480 0.537648 0.820176 O\n0.007060 0.593705 0.308618 O\n0.992940 0.406295 0.691382 O\n0.257974 0.488743 0.694331 O\n0.742026 0.511257 0.305669 O\n0.194901 0.234208 0.410526 O\n0.805099 0.765792 0.589474 O\n0.778300 0.262403 0.091481 O\n0.221700 0.737597 0.908519 O\n0.778361 0.893485 0.203082 O\n0.221639 0.106515 0.796918 O\n0.727577 0.469670 0.912839 O\n0.272423 0.530330 0.087161 O\n0.231756 0.602378 0.304934 O\n0.768244 0.397622 0.695066 O\n0.407970 0.965531 0.123461 O\n0.592030 0.034469 0.876539 O\n0.419928 0.465721 0.630576 O\n0.580072 0.534279 0.369424 O\n0.701619 0.947214 0.396840 O\n0.298381 0.052786 0.603160 O\n0.343553 0.966223 0.317670 F\n0.656447 0.033777 0.682330 F\n",
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],
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"formula_full": "Ga12 P16 H112 C28 N14 O64 F2",
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"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 2
},
{
"id": "mp-1210262",
"created_at": "2022-09-04T14:43:04.165872Z",
"structure_string": "Na4 Ca4 Be4 Al1 Si7 O24 F4\n1.0\n-5.316195 5.316195 5.013111\n5.316195 -5.316195 5.013111\n5.316195 5.316195 -5.013111\nNa Ca Be Al Si O F\n4 4 4 1 7 24 4\ndirect\n0.662272 0.509885 0.674069 Na\n0.835816 0.988202 0.325931 Na\n0.490115 0.164184 0.152386 Na\n0.011798 0.337728 0.847614 Na\n0.335225 0.499794 0.346260 Ca\n0.153534 0.988965 0.653740 Ca\n0.500206 0.846466 0.835431 Ca\n0.011035 0.664775 0.164569 Ca\n0.722552 0.864603 0.644025 Be\n0.220578 0.078527 0.355975 Be\n0.135397 0.779422 0.857949 Be\n0.921473 0.277448 0.142051 Be\n0.500000 0.500000 0.000000 Al\n0.494227 0.994227 0.500000 Si\n0.005773 0.505773 0.500000 Si\n0.727934 0.586800 0.366567 Si\n0.220232 0.361366 0.633433 Si\n0.413200 0.779768 0.141134 Si\n0.638634 0.272066 0.858866 Si\n0.000000 0.000000 0.000000 Si\n0.380228 0.531470 0.641563 O\n0.889907 0.738665 0.358437 O\n0.468530 0.110093 0.848758 O\n0.261335 0.619772 0.151242 O\n0.531591 0.449660 0.177672 O\n0.271988 0.353919 0.822328 O\n0.550340 0.728012 0.081931 O\n0.646081 0.468409 0.918069 O\n0.529640 0.865626 0.582977 O\n0.282649 0.946663 0.417023 O\n0.134374 0.717351 0.664014 O\n0.053337 0.470360 0.335986 O\n0.784285 0.878973 0.842900 O\n0.036073 0.941385 0.157100 O\n0.121027 0.963927 0.905312 O\n0.058615 0.215715 0.094688 O\n0.667089 0.665791 0.509275 O\n0.156516 0.157814 0.490725 O\n0.334209 0.843484 0.001298 O\n0.842186 0.332911 0.998702 O\n0.787859 0.447330 0.417442 O\n0.029888 0.370417 0.582558 O\n0.552670 0.970112 0.340529 O\n0.629583 0.212141 0.659471 O\n0.376941 0.238172 0.355190 F\n0.882983 0.021752 0.644810 F\n0.761828 0.117017 0.138769 F\n0.978248 0.623059 0.861231 F\n",
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],
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"density": 2.847686677185794,
"density_atomic": 0.08469779807074428,
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"volume_molar": 7.110150319338852,
"formula_full": "Na4 Ca4 Be4 Al1 Si7 O24 F4",
"formula_reduced": "Na4Ca4Be4AlSi7(O6F)4",
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"updated_at": "2021-11-28T01:36:05.986000Z",
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},
{
"id": "mp-1196726",
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"elements": [
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"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O-S",
"density": 1.456983175521133,
"density_atomic": 0.07367331307551821,
"volume": 1574.518576096818,
"volume_molar": 8.174114219387766,
"formula_full": "Cu4 H56 C12 S12 N24 Cl4 O4",
"formula_reduced": "CuH14C3S3N6ClO",
"formula_anonymous": "ABCD3E3F6G14",
"energy": -654.36655051,
"energy_per_atom": -5.641090952672414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -634.46255051,
"band_gap": 2.7848,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0489645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.661000Z",
"spacegroup": 13
}
]
}