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{
"id": "mp-7347",
"created_at": "2022-09-04T14:43:11.784101Z",
"structure_string": "La2 B8 Ru8\n1.0\n7.592590 0.000000 0.000000\n0.000000 7.592590 0.000000\n0.000000 0.000000 4.018872\nLa B Ru\n2 8 8\ndirect\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.666515 0.788129 0.609399 B\n0.288129 0.833485 0.109399 B\n0.833485 0.711871 0.890601 B\n0.211871 0.666515 0.390601 B\n0.788129 0.333485 0.390601 B\n0.166515 0.288129 0.890601 B\n0.711871 0.166515 0.109399 B\n0.333485 0.211871 0.609399 B\n0.356026 0.108025 0.108684 Ru\n0.391975 0.856026 0.608684 Ru\n0.108025 0.643974 0.891316 Ru\n0.143974 0.391975 0.391316 Ru\n0.856026 0.608025 0.391316 Ru\n0.891975 0.356026 0.891316 Ru\n0.643974 0.891975 0.108684 Ru\n0.608025 0.143974 0.608684 Ru\n",
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{
"id": "mp-1202405",
"created_at": "2022-09-04T14:43:10.301468Z",
"structure_string": "Si8 Bi4 As2 H76 C28 Cl4\n1.0\n9.848103 0.000000 0.000000\n-0.870165 13.161229 0.000000\n-3.241746 -1.741199 13.901607\nSi Bi As H C Cl\n8 4 2 76 28 4\ndirect\n0.010006 0.727520 0.116025 Si\n0.989994 0.272480 0.883975 Si\n0.620315 0.104420 0.369442 Si\n0.379685 0.895580 0.630558 Si\n0.712734 0.666388 0.164573 Si\n0.287266 0.333612 0.835427 Si\n0.885973 0.267719 0.377776 Si\n0.114027 0.732281 0.622224 Si\n0.764151 0.885399 0.029947 Bi\n0.235849 0.114601 0.970053 Bi\n0.693443 0.163167 0.144890 Bi\n0.306557 0.836833 0.855110 Bi\n0.534743 0.972780 0.082598 As\n0.465257 0.027220 0.917402 As\n0.867769 0.824153 0.207670 H\n0.132231 0.175847 0.792330 H\n0.804951 0.509878 0.094306 H\n0.195049 0.490122 0.905694 H\n0.627262 0.485793 0.099880 H\n0.372738 0.514207 0.900120 H\n0.668933 0.553805 0.008149 H\n0.331067 0.446195 0.991851 H\n0.774191 0.712445 0.342494 H\n0.225809 0.287555 0.657506 H\n0.699902 0.583462 0.309817 H\n0.300098 0.416538 0.690183 H\n0.878769 0.615744 0.310518 H\n0.121231 0.384256 0.689482 H\n0.481914 0.719813 0.079800 H\n0.518086 0.280187 0.920200 H\n0.465866 0.637844 0.168289 H\n0.534134 0.362156 0.831711 H\n0.524771 0.769851 0.204153 H\n0.475229 0.230149 0.795847 H\n0.027501 0.565559 0.196408 H\n0.972499 0.434441 0.803592 H\n0.192164 0.619102 0.184441 H\n0.807836 0.380898 0.815559 H\n0.116271 0.673912 0.276732 H\n0.883729 0.326088 0.723268 H\n0.166182 0.883630 0.203262 H\n0.833818 0.116370 0.796738 H\n0.240030 0.813685 0.117060 H\n0.759970 0.186315 0.882940 H\n0.107522 0.895601 0.079079 H\n0.892478 0.104399 0.920921 H\n0.086956 0.641343 0.977775 H\n0.913044 0.358657 0.022225 H\n0.911949 0.593510 0.973256 H\n0.088051 0.406490 0.026744 H\n0.946505 0.714938 0.936312 H\n0.053495 0.285062 0.063688 H\n0.639112 0.265520 0.303609 H\n0.360888 0.734480 0.696391 H\n0.028879 0.118383 0.378430 H\n0.971121 0.881617 0.621570 H\n0.109689 0.218425 0.471558 H\n0.890311 0.781575 0.528442 H\n0.967955 0.136159 0.486333 H\n0.032045 0.863841 0.513667 H\n0.810961 0.334189 0.528437 H\n0.189039 0.665811 0.471563 H\n0.964578 0.404348 0.515203 H\n0.035422 0.595652 0.484797 H\n0.797803 0.426231 0.445832 H\n0.202197 0.573769 0.554168 H\n0.910170 0.400196 0.268963 H\n0.089830 0.599804 0.731037 H\n0.074959 0.376546 0.339838 H\n0.925041 0.623454 0.660162 H\n0.993262 0.289958 0.236380 H\n0.006738 0.710042 0.763620 H\n0.805523 0.982254 0.391707 H\n0.194477 0.017746 0.608293 H\n0.637938 0.920981 0.389999 H\n0.362062 0.079019 0.610001 H\n0.680524 0.947399 0.280639 H\n0.319476 0.052601 0.719361 H\n0.597831 0.218353 0.515987 H\n0.402169 0.781647 0.484013 H\n0.588077 0.087210 0.533421 H\n0.411923 0.912790 0.466579 H\n0.753367 0.154552 0.541843 H\n0.246633 0.845448 0.458157 H\n0.403835 0.063981 0.237020 H\n0.596165 0.936019 0.762980 H\n0.376894 0.029691 0.348123 H\n0.623106 0.970309 0.651877 H\n0.378603 0.160158 0.326403 H\n0.621397 0.839842 0.673597 H\n0.838772 0.770322 0.140313 C\n0.161228 0.229678 0.859687 C\n0.703627 0.542488 0.084148 C\n0.296373 0.457512 0.915852 C\n0.773915 0.642011 0.293892 C\n0.226085 0.357989 0.706108 C\n0.529117 0.702957 0.152523 C\n0.470883 0.297043 0.847477 C\n0.092349 0.637686 0.201568 C\n0.907651 0.362314 0.798432 C\n0.142063 0.841278 0.130619 C\n0.857937 0.158722 0.869381 C\n0.985047 0.662785 0.989193 C\n0.014953 0.337215 0.010807 C\n0.708125 0.202205 0.309729 C\n0.291875 0.797795 0.690271 C\n0.008915 0.176004 0.433779 C\n0.991085 0.823996 0.566221 C\n0.861166 0.366635 0.476200 C\n0.138834 0.633365 0.523800 C\n0.973071 0.339577 0.297265 C\n0.026929 0.660423 0.702735 C\n0.693696 0.976987 0.356922 C\n0.306304 0.023013 0.643078 C\n0.642975 0.145873 0.502496 C\n0.357025 0.854127 0.497504 C\n0.427039 0.088474 0.314893 C\n0.572961 0.911526 0.685107 C\n0.573954 0.748807 0.901875 Cl\n0.426046 0.251193 0.098125 Cl\n0.926268 0.058716 0.161546 Cl\n0.073732 0.941284 0.838454 Cl\n",
"nsites": 122,
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"elements": [
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"Bi",
"As",
"H",
"C",
"Cl"
],
"chemical_system": "As-Bi-C-Cl-H-Si",
"density": 1.626747263916653,
"density_atomic": 0.06770890587310255,
"volume": 1801.830917614409,
"volume_molar": 8.894163452126175,
"formula_full": "Si8 Bi4 As2 H76 C28 Cl4",
"formula_reduced": "Si4Bi2AsH38(C7Cl)2",
"formula_anonymous": "AB2C2D4E14F38",
"energy": -620.41046405,
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"total_magnetization": 5.46e-05,
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"updated_at": "2021-11-28T01:36:05.701000Z",
"spacegroup": 2
},
{
"id": "mp-27331",
"created_at": "2022-09-04T14:43:12.922622Z",
"structure_string": "K12 Ge4 Te12\n1.0\n6.958164 8.092713 0.000000\n-6.958164 8.092713 0.000000\n0.000000 0.953530 9.791776\nK Ge Te\n12 4 12\ndirect\n0.224812 0.248062 0.774978 K\n0.751938 0.775188 0.725022 K\n0.775188 0.751938 0.225022 K\n0.248062 0.224812 0.274978 K\n0.810118 0.367857 0.865492 K\n0.632143 0.189882 0.634508 K\n0.189883 0.632143 0.134508 K\n0.367857 0.810118 0.365492 K\n0.403094 0.596906 0.750000 K\n0.596906 0.403094 0.250000 K\n0.094088 0.905912 0.750000 K\n0.905912 0.094088 0.250000 K\n0.568394 0.075520 0.040616 Ge\n0.924480 0.431606 0.459384 Ge\n0.431606 0.924480 0.959384 Ge\n0.075520 0.568394 0.540616 Ge\n0.568299 0.053340 0.309032 Te\n0.946660 0.431701 0.190968 Te\n0.431701 0.946660 0.690968 Te\n0.053340 0.568299 0.809032 Te\n0.477019 0.309797 0.961836 Te\n0.690203 0.522981 0.538164 Te\n0.522981 0.690203 0.038164 Te\n0.309797 0.477019 0.461836 Te\n0.800815 0.021738 0.937411 Te\n0.978262 0.199185 0.562589 Te\n0.199185 0.978262 0.062589 Te\n0.021738 0.800815 0.437411 Te\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.449709079850885,
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"volume": 1102.7581216168564,
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"formula_full": "K12 Ge4 Te12",
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"spacegroup": 15
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{
"id": "mp-23373",
"created_at": "2022-09-04T14:43:04.809082Z",
"structure_string": "Ba4 Zn4 Cl16\n1.0\n7.319732 0.000000 0.000000\n0.000000 9.732455 0.000000\n0.000000 0.000000 10.142197\nBa Zn Cl\n4 4 16\ndirect\n0.318115 0.750000 0.750000 Ba\n0.181885 0.750000 0.250000 Ba\n0.681885 0.250000 0.250000 Ba\n0.818115 0.250000 0.750000 Ba\n0.250000 0.174503 0.000000 Zn\n0.250000 0.325497 0.500000 Zn\n0.750000 0.825497 0.000000 Zn\n0.750000 0.674503 0.500000 Zn\n0.506144 0.192506 0.534395 Cl\n0.506144 0.307494 0.965605 Cl\n0.993856 0.192506 0.465605 Cl\n0.993856 0.307494 0.034395 Cl\n0.493856 0.807494 0.465605 Cl\n0.493856 0.692506 0.034395 Cl\n0.006144 0.807494 0.534395 Cl\n0.006144 0.692506 0.965605 Cl\n0.835261 0.552061 0.317221 Cl\n0.835261 0.947939 0.182779 Cl\n0.664739 0.552061 0.682779 Cl\n0.664739 0.947939 0.817221 Cl\n0.164739 0.447939 0.682779 Cl\n0.164739 0.052061 0.817221 Cl\n0.335261 0.447939 0.317221 Cl\n0.335261 0.052061 0.182779 Cl\n",
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{
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"formula_full": "Ba2 Ce1 Nb1 O6",
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{
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"formula_full": "Yb2 B2 O6",
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{
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{
"id": "mp-560569",
"created_at": "2022-09-04T14:42:56.908850Z",
"structure_string": "K2 Pr2 Pd2 O6\n1.0\n1.994877 6.721767 0.000000\n-1.994877 6.721767 0.000000\n0.000000 1.978935 7.328182\nK Pr Pd O\n2 2 2 6\ndirect\n0.356681 0.356681 0.565429 K\n0.643319 0.643319 0.434571 K\n0.649558 0.649558 0.920423 Pr\n0.350442 0.350442 0.079577 Pr\n0.006536 0.006536 0.227548 Pd\n0.993464 0.993464 0.772452 Pd\n0.831835 0.831835 0.866019 O\n0.847912 0.847912 0.280636 O\n0.493258 0.493258 0.809657 O\n0.152088 0.152088 0.719364 O\n0.168165 0.168165 0.133981 O\n0.506742 0.506742 0.190343 O\n",
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"Pd",
"O"
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"formula_full": "K2 Pr2 Pd2 O6",
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"energy": -79.00310337,
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{
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{
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"structure_string": "K8 Mn8 S12 O48\n1.0\n10.303399 0.000000 0.000000\n0.000000 10.303399 0.000000\n0.000000 0.000000 10.303399\nK Mn S O\n8 8 12 48\ndirect\n0.685178 0.185178 0.314822 K\n0.314822 0.685178 0.185178 K\n0.947912 0.552088 0.447912 K\n0.185178 0.314822 0.685178 K\n0.052088 0.052088 0.052088 K\n0.447912 0.947912 0.552088 K\n0.552088 0.447912 0.947912 K\n0.814822 0.814822 0.814822 K\n0.333206 0.333206 0.333206 Mn\n0.166794 0.666794 0.833206 Mn\n0.833206 0.166794 0.666794 Mn\n0.666794 0.833206 0.166794 Mn\n0.593031 0.593031 0.593031 Mn\n0.093031 0.906969 0.406969 Mn\n0.406969 0.093031 0.906969 Mn\n0.906969 0.406969 0.093031 Mn\n0.278217 0.624314 0.515567 S\n0.778217 0.875686 0.484433 S\n0.721783 0.124314 0.984433 S\n0.875686 0.484433 0.778217 S\n0.984433 0.721783 0.124314 S\n0.484433 0.778217 0.875686 S\n0.624314 0.515567 0.278217 S\n0.515567 0.278217 0.624314 S\n0.124314 0.984433 0.721783 S\n0.221783 0.375686 0.015567 S\n0.015567 0.221783 0.375686 S\n0.375686 0.015567 0.221783 S\n0.244455 0.591039 0.651701 O\n0.744455 0.908961 0.348299 O\n0.755545 0.091039 0.848299 O\n0.908961 0.348299 0.744455 O\n0.848299 0.755545 0.091039 O\n0.348299 0.744455 0.908961 O\n0.591039 0.651701 0.244455 O\n0.651701 0.244455 0.591039 O\n0.091039 0.848299 0.755545 O\n0.408961 0.151701 0.255545 O\n0.151701 0.255545 0.408961 O\n0.255545 0.408961 0.151701 O\n0.262938 0.505948 0.434311 O\n0.762938 0.994052 0.565689 O\n0.737062 0.005948 0.065689 O\n0.994052 0.565689 0.762938 O\n0.065689 0.737062 0.005948 O\n0.565689 0.762938 0.994052 O\n0.992100 0.585689 0.174156 O\n0.505948 0.434311 0.262938 O\n0.005948 0.065689 0.737062 O\n0.494052 0.934311 0.237062 O\n0.934311 0.237062 0.494052 O\n0.237062 0.494052 0.934311 O\n0.414311 0.674157 0.507900 O\n0.914311 0.825843 0.492100 O\n0.585689 0.174156 0.992100 O\n0.825843 0.492100 0.914311 O\n0.311476 0.275879 0.962692 O\n0.962692 0.311476 0.275879 O\n0.275879 0.962692 0.311476 O\n0.224121 0.037308 0.811476 O\n0.462692 0.188524 0.724121 O\n0.724121 0.462692 0.188524 O\n0.537308 0.688524 0.775879 O\n0.037308 0.811476 0.224121 O\n0.775879 0.537308 0.688524 O\n0.811476 0.224121 0.037308 O\n0.688524 0.775879 0.537308 O\n0.188524 0.724121 0.462692 O\n0.085689 0.325844 0.007900 O\n0.007900 0.085689 0.325844 O\n0.325844 0.007900 0.085689 O\n0.174156 0.992100 0.585689 O\n0.507900 0.414311 0.674157 O\n0.674157 0.507900 0.414311 O\n0.492100 0.914311 0.825843 O\n0.434311 0.262938 0.505948 O\n",
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"formula_full": "K8 Mn8 S12 O48",
"formula_reduced": "K2Mn2(SO4)3",
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"updated_at": "2021-11-28T01:36:03.504000Z",
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{
"id": "mp-2879",
"created_at": "2022-09-04T14:43:08.424341Z",
"structure_string": "Sr4 Sn4 O12\n1.0\n5.786378 0.000000 0.000000\n0.000000 5.817472 0.000000\n0.000000 0.000000 8.190656\nSr Sn O\n4 4 12\ndirect\n0.507052 0.532458 0.250000 Sr\n0.992948 0.032458 0.250000 Sr\n0.007052 0.967542 0.750000 Sr\n0.492948 0.467542 0.750000 Sr\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.713374 0.285784 0.460991 O\n0.786626 0.785784 0.039009 O\n0.213374 0.214216 0.539009 O\n0.286626 0.714216 0.960991 O\n0.286626 0.714216 0.539009 O\n0.213374 0.214216 0.960991 O\n0.786626 0.785784 0.460991 O\n0.713374 0.285784 0.039009 O\n0.073833 0.481538 0.250000 O\n0.426167 0.981538 0.250000 O\n0.573833 0.018462 0.750000 O\n0.926167 0.518462 0.750000 O\n",
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"density": 6.126942681492805,
"density_atomic": 0.07253877326453072,
"volume": 275.7146157829967,
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"formula_full": "Sr4 Sn4 O12",
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{
"id": "mp-2490",
"created_at": "2022-09-04T14:43:04.345334Z",
"structure_string": "Ga1 P1\n1.0\n0.000000 2.753150 2.753150\n2.753150 0.000000 2.753150\n2.753150 2.753150 0.000000\nGa P\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 P\n",
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],
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]
}