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{
"id": "mp-1199285",
"created_at": "2022-09-04T14:39:21.053024Z",
"structure_string": "Er4 H8 C8 S4 N4 O36\n1.0\n8.684966 0.000000 0.000000\n0.000000 6.597970 0.000000\n0.000000 6.102724 14.048259\nEr H C S N O\n4 8 8 4 4 36\ndirect\n0.732015 0.330160 0.415856 Er\n0.767985 0.330160 0.915856 Er\n0.267985 0.669840 0.584144 Er\n0.232015 0.669840 0.084144 Er\n0.887832 0.204582 0.594220 H\n0.612168 0.204582 0.094220 H\n0.112168 0.795418 0.405780 H\n0.387832 0.795418 0.905780 H\n0.029958 0.258154 0.527075 H\n0.470042 0.258154 0.027075 H\n0.970042 0.741846 0.472925 H\n0.529958 0.741846 0.972925 H\n0.025204 0.611332 0.273862 C\n0.474796 0.611332 0.773862 C\n0.974796 0.388668 0.726138 C\n0.525204 0.388668 0.226138 C\n0.021022 0.342371 0.264296 C\n0.478978 0.342371 0.764296 C\n0.978978 0.657629 0.735704 C\n0.521022 0.657629 0.235704 C\n0.334824 0.266287 0.474373 S\n0.165176 0.266287 0.974373 S\n0.665176 0.733713 0.525627 S\n0.834824 0.733713 0.025627 S\n0.832494 0.049189 0.184261 N\n0.667506 0.049189 0.684261 N\n0.167506 0.950811 0.815739 N\n0.332494 0.950811 0.315739 N\n0.506004 0.270881 0.485333 O\n0.993996 0.270881 0.985333 O\n0.493996 0.729119 0.514667 O\n0.006004 0.729119 0.014667 O\n0.261734 0.419238 0.513085 O\n0.238266 0.419238 0.013085 O\n0.738266 0.580762 0.486915 O\n0.761734 0.580762 0.986915 O\n0.293845 0.332472 0.374076 O\n0.206155 0.332472 0.874076 O\n0.706155 0.667528 0.625924 O\n0.793845 0.667528 0.125924 O\n0.277860 0.040199 0.534039 O\n0.222140 0.040199 0.034039 O\n0.722140 0.959801 0.465961 O\n0.777860 0.959801 0.965961 O\n0.939045 0.608207 0.337977 O\n0.560955 0.608207 0.837977 O\n0.060955 0.391793 0.662023 O\n0.439045 0.391793 0.162023 O\n0.933925 0.219306 0.325300 O\n0.566075 0.219306 0.825300 O\n0.066075 0.780694 0.674700 O\n0.433925 0.780694 0.174700 O\n0.105567 0.347433 0.199326 O\n0.394433 0.347433 0.699326 O\n0.894433 0.652567 0.800674 O\n0.605567 0.652567 0.300674 O\n0.115212 0.735808 0.215126 O\n0.384788 0.735808 0.715126 O\n0.884788 0.264192 0.784874 O\n0.615212 0.264192 0.284874 O\n0.922090 0.210883 0.532501 O\n0.577910 0.210883 0.032501 O\n0.077910 0.789117 0.467499 O\n0.422090 0.789117 0.967499 O\n",
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"volume_molar": 7.5748126020894375,
"formula_full": "Er4 H8 C8 S4 N4 O36",
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"updated_at": "2021-11-28T01:34:36.660000Z",
"spacegroup": 14
},
{
"id": "mp-1200245",
"created_at": "2022-09-04T14:39:25.058197Z",
"structure_string": "Hg2 H8 C4 S4 O16 F12\n1.0\n8.001978 0.000000 0.000000\n-0.905510 8.083997 0.000000\n-1.501507 -1.577504 9.989835\nHg H C S O F\n2 8 4 4 16 12\ndirect\n0.718561 0.737607 0.505560 Hg\n0.281439 0.262393 0.494440 Hg\n0.447623 0.757873 0.321339 H\n0.552377 0.242127 0.678661 H\n0.550055 0.943495 0.355548 H\n0.449945 0.056505 0.644452 H\n0.821785 0.524593 0.673756 H\n0.178215 0.475407 0.326244 H\n0.984988 0.658206 0.668173 H\n0.015012 0.341794 0.331827 H\n0.563826 0.292776 0.128342 C\n0.436174 0.707224 0.871658 C\n0.024234 0.842498 0.159767 C\n0.975766 0.157502 0.840233 C\n0.620459 0.299903 0.313950 S\n0.379541 0.700097 0.686050 S\n0.099636 0.791096 0.330297 S\n0.900364 0.208904 0.669703 S\n0.564542 0.822442 0.340302 O\n0.435458 0.177558 0.659698 O\n0.860331 0.645764 0.671549 O\n0.139669 0.354236 0.328451 O\n0.802343 0.291592 0.337475 O\n0.197657 0.708408 0.662525 O\n0.514047 0.153652 0.344048 O\n0.485953 0.846348 0.655952 O\n0.565898 0.457498 0.370036 O\n0.434102 0.542502 0.629964 O\n0.232240 0.681044 0.308223 O\n0.767760 0.318956 0.691777 O\n0.949232 0.700284 0.365403 O\n0.050768 0.299716 0.634597 O\n0.165927 0.952597 0.412221 O\n0.834073 0.047403 0.587779 O\n0.600600 0.149082 0.062950 F\n0.399400 0.850918 0.937050 F\n0.655503 0.423369 0.091212 F\n0.344497 0.576631 0.908788 F\n0.396169 0.302405 0.093712 F\n0.603831 0.697595 0.906288 F\n0.151417 0.936509 0.119134 F\n0.848583 0.063491 0.880866 F\n0.974126 0.701376 0.069965 F\n0.025874 0.298624 0.930035 F\n0.891239 0.930456 0.166464 F\n0.108761 0.069544 0.833536 F\n",
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"elements": [
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"density": 2.748243468258421,
"density_atomic": 0.07118295615433842,
"volume": 646.2221082847851,
"volume_molar": 8.460088039815084,
"formula_full": "Hg2 H8 C4 S4 O16 F12",
"formula_reduced": "HgH4C2S2(O4F3)2",
"formula_anonymous": "AB2C2D4E6F8",
"energy": -256.05348887,
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},
{
"id": "mp-743577",
"created_at": "2022-09-04T14:39:19.661577Z",
"structure_string": "Fe1 H12 C2 S2 O12 F6\n1.0\n3.526264 9.401163 0.000000\n-3.526264 9.401163 0.000000\n0.000000 1.595969 6.478354\nFe H C S O F\n1 12 2 2 12 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.819783 0.046262 0.689699 H\n0.046262 0.819783 0.689699 H\n0.180217 0.953738 0.310301 H\n0.953738 0.180217 0.310301 H\n0.822596 0.341818 0.710561 H\n0.341818 0.822596 0.710561 H\n0.177404 0.658182 0.289439 H\n0.658182 0.177404 0.289439 H\n0.776554 0.402718 0.937905 H\n0.402718 0.776554 0.937905 H\n0.223446 0.597282 0.062095 H\n0.597282 0.223446 0.062095 H\n0.275075 0.275075 0.708751 C\n0.724925 0.724925 0.291249 C\n0.376746 0.376746 0.685072 S\n0.623254 0.623254 0.314928 S\n0.383910 0.383910 0.899680 O\n0.616090 0.616090 0.100320 O\n0.228244 0.577109 0.571564 O\n0.577109 0.228244 0.571564 O\n0.771756 0.422891 0.428436 O\n0.422891 0.771756 0.428436 O\n0.951577 0.951577 0.746583 O\n0.048423 0.048423 0.253417 O\n0.859889 0.288699 0.853563 O\n0.288699 0.859889 0.853563 O\n0.140111 0.711301 0.146437 O\n0.711301 0.140111 0.146437 O\n0.262409 0.262409 0.517070 F\n0.737591 0.737591 0.482930 F\n0.088296 0.400146 0.810769 F\n0.400146 0.088296 0.810769 F\n0.911704 0.599854 0.189231 F\n0.599854 0.911704 0.189231 F\n",
"nsites": 35,
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"elements": [
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],
"chemical_system": "C-F-Fe-H-O-S",
"density": 1.7863658078414293,
"density_atomic": 0.08148486810482966,
"volume": 429.5276020447473,
"volume_molar": 7.390501942339235,
"formula_full": "Fe1 H12 C2 S2 O12 F6",
"formula_reduced": "FeH12C2S2(O2F)6",
"formula_anonymous": "AB2C2D6E12F12",
"energy": -200.77240678,
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"updated_at": "2021-11-28T01:34:43.860000Z",
"spacegroup": 12
},
{
"id": "mp-772651",
"created_at": "2022-09-04T14:39:21.051975Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.703279 0.000000 0.000000\n-0.053026 8.688685 0.000000\n-0.009877 -0.207352 10.081179\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.252381 0.916129 0.878087 Na\n0.998590 0.748659 0.624470 Na\n0.501592 0.748316 0.126654 Na\n0.499474 0.252066 0.375912 Na\n0.239839 0.918380 0.376570 Li\n0.481110 0.732740 0.614500 Li\n0.016335 0.732334 0.120959 Li\n0.518753 0.266538 0.882919 Li\n0.980067 0.266736 0.884265 Li\n0.986017 0.264684 0.383661 Li\n0.746725 0.085628 0.625482 Li\n0.763851 0.086961 0.124388 Li\n0.752328 0.641566 0.887365 Mn\n0.747615 0.641745 0.388800 Mn\n0.244894 0.353817 0.612849 Mn\n0.250045 0.356074 0.109821 Mn\n0.254823 0.584879 0.850345 P\n0.240646 0.594506 0.351523 P\n0.744208 0.402741 0.649117 P\n0.759321 0.405914 0.145926 P\n0.749427 0.958792 0.867245 C\n0.760229 0.955092 0.365389 C\n0.257988 0.045964 0.629421 C\n0.238895 0.052317 0.139017 C\n0.281286 0.899630 0.647342 O\n0.223263 0.904263 0.153836 O\n0.750316 0.910861 0.988525 O\n0.751194 0.909683 0.487683 O\n0.749844 0.859130 0.768618 O\n0.750802 0.853825 0.268077 O\n0.068926 0.677614 0.897668 O\n0.438878 0.676215 0.902733 O\n0.062895 0.696063 0.397890 O\n0.430650 0.685737 0.397220 O\n0.261552 0.579077 0.695446 O\n0.732577 0.570215 0.596684 O\n0.236155 0.579923 0.196529 O\n0.768637 0.573076 0.093726 O\n0.250411 0.415785 0.898970 O\n0.753170 0.414623 0.804583 O\n0.232910 0.429381 0.406842 O\n0.767774 0.418504 0.300726 O\n0.561948 0.302874 0.606408 O\n0.928211 0.312965 0.596140 O\n0.568266 0.316460 0.100788 O\n0.933670 0.304783 0.092809 O\n0.244338 0.140017 0.731329 O\n0.244312 0.142622 0.243119 O\n0.246623 0.098380 0.509934 O\n0.250529 0.111820 0.022249 O\n0.748584 0.104794 0.841842 O\n0.777128 0.099102 0.337597 O\n",
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"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
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{
"id": "mp-1218734",
"created_at": "2022-09-04T14:39:30.029049Z",
"structure_string": "Sr4 Ca1 Y1 Cu6 Pb4 O16\n1.0\n5.409182 0.000000 0.000000\n0.077883 5.434290 0.000000\n0.033890 0.044443 15.918613\nSr Ca Y Cu Pb O\n4 1 1 6 4 16\ndirect\n0.501282 0.501471 0.780246 Sr\n0.498718 0.498529 0.219754 Sr\n0.000773 0.001338 0.782583 Sr\n0.999227 0.998662 0.217417 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Cu\n0.500159 0.999695 0.894623 Cu\n0.499841 0.000305 0.105377 Cu\n0.000000 0.000000 0.500000 Cu\n0.999888 0.500601 0.894837 Cu\n0.000112 0.499399 0.105163 Cu\n0.493436 0.012833 0.612091 Pb\n0.506564 0.987167 0.387909 Pb\n0.011580 0.496888 0.612166 Pb\n0.988420 0.503112 0.387834 Pb\n0.745785 0.254277 0.903682 O\n0.254215 0.745723 0.096318 O\n0.744874 0.745116 0.907013 O\n0.255126 0.254884 0.092987 O\n0.505399 0.993260 0.748811 O\n0.494601 0.006740 0.251189 O\n0.996241 0.509102 0.748700 O\n0.003759 0.490898 0.251300 O\n0.255645 0.255543 0.905211 O\n0.744355 0.744457 0.094789 O\n0.046030 0.059282 0.613992 O\n0.953970 0.940718 0.386008 O\n0.254268 0.745894 0.904113 O\n0.745732 0.254106 0.095887 O\n0.467944 0.451280 0.614971 O\n0.532056 0.548720 0.385029 O\n",
"nsites": 32,
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"elements": [
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],
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"formula_full": "Sr4 Ca1 Y1 Cu6 Pb4 O16",
"formula_reduced": "Sr4CaYCu6(PbO4)4",
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},
{
"id": "mp-1200272",
"created_at": "2022-09-04T14:39:29.262159Z",
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"updated_at": "2021-11-28T01:34:32.055000Z",
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},
{
"id": "mp-572625",
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"structure_string": "Cs6 Sr2 Cu4 C14 S14 N14\n1.0\n-5.496544 5.496544 10.126404\n5.496544 -5.496544 10.126404\n5.496544 5.496544 -10.126404\nCs Sr Cu C S N\n6 2 4 14 14 14\ndirect\n0.961699 0.437185 0.000000 Cs\n0.437185 0.961699 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.038301 0.038301 0.475486 Cs\n0.000000 0.500000 0.500000 Cs\n0.562815 0.562815 0.524514 Cs\n0.403980 0.403980 0.000000 Sr\n0.596020 0.596020 0.000000 Sr\n0.951456 0.951456 0.704791 Cu\n0.048544 0.753335 0.000000 Cu\n0.246665 0.246665 0.295209 Cu\n0.753335 0.048544 0.000000 Cu\n0.429870 0.039089 0.760633 C\n0.793364 0.793364 0.000000 C\n0.705958 0.705958 0.420072 C\n0.721544 0.960911 0.390781 C\n0.039089 0.429870 0.760633 C\n0.570130 0.330763 0.609219 C\n0.714114 0.294042 0.000000 C\n0.669237 0.278456 0.239367 C\n0.285886 0.285886 0.579928 C\n0.278456 0.669237 0.239367 C\n0.206636 0.206636 0.000000 C\n0.960911 0.721544 0.390781 C\n0.330763 0.570130 0.609219 C\n0.294042 0.714114 0.000000 C\n0.829118 0.077943 0.600703 S\n0.228414 0.477240 0.399297 S\n0.803483 0.803483 0.631040 S\n0.077943 0.829118 0.600703 S\n0.875443 0.875443 0.000000 S\n0.827557 0.196517 0.000000 S\n0.170882 0.771586 0.248825 S\n0.771586 0.170882 0.248825 S\n0.477240 0.228414 0.399297 S\n0.522760 0.922057 0.751175 S\n0.124557 0.124557 0.000000 S\n0.172443 0.172443 0.368960 S\n0.922057 0.522760 0.751175 S\n0.196517 0.827557 0.000000 S\n0.634670 0.366716 0.000000 N\n0.366716 0.634670 0.000000 N\n0.735008 0.735008 0.000000 N\n0.595589 0.356679 0.232594 N\n0.643321 0.875915 0.238910 N\n0.633284 0.633284 0.267954 N\n0.362995 0.124085 0.767406 N\n0.404411 0.637005 0.761090 N\n0.124085 0.362995 0.767406 N\n0.365330 0.365330 0.732046 N\n0.637005 0.404411 0.761090 N\n0.264992 0.264992 0.000000 N\n0.875915 0.643321 0.238910 N\n0.356679 0.595589 0.232594 N\n",
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{
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"structure_string": "Ba2 Sr3 Ca1 Mg2 Si4 O16\n1.0\n5.544910 0.000000 0.000000\n0.000000 7.046457 0.000000\n0.000000 0.000424 9.600479\nBa Sr Ca Mg Si O\n2 3 1 2 4 16\ndirect\n0.500000 0.500253 0.000378 Ba\n0.000000 0.500725 0.499612 Ba\n0.000000 0.837560 0.833250 Sr\n0.000000 0.161547 0.167429 Sr\n0.500000 0.162043 0.665907 Sr\n0.500000 0.831252 0.333464 Ca\n0.500000 0.999922 0.001324 Mg\n0.000000 0.999772 0.498726 Mg\n0.500000 0.272698 0.333318 Si\n0.000000 0.270515 0.833376 Si\n0.000000 0.729062 0.168203 Si\n0.500000 0.729187 0.665091 Si\n0.736973 0.177763 0.412153 O\n0.237551 0.176757 0.912745 O\n0.263027 0.177763 0.412153 O\n0.762449 0.176757 0.912745 O\n0.500000 0.177915 0.175388 O\n0.000000 0.176679 0.674842 O\n0.760722 0.822934 0.090223 O\n0.263694 0.822818 0.584591 O\n0.239278 0.822934 0.090223 O\n0.736306 0.822818 0.584591 O\n0.000000 0.822787 0.326262 O\n0.500000 0.822894 0.824042 O\n0.500000 0.504496 0.333350 O\n0.000000 0.499499 0.833357 O\n0.000000 0.500256 0.166845 O\n0.500000 0.500390 0.666412 O\n",
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}