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{
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"results": [
{
"id": "mp-1227545",
"created_at": "2022-09-04T14:45:00.769032Z",
"structure_string": "Ba1 Sr1 Mn2 Al9 Pb1 O20\n1.0\n5.031666 0.000000 0.000000\n2.481262 9.393459 0.000000\n2.446434 2.364436 9.129254\nBa Sr Mn Al Pb O\n1 1 2 9 1 20\ndirect\n0.994842 0.003303 0.000248 Ba\n0.256173 0.723438 0.726599 Sr\n0.001254 0.504841 0.495040 Mn\n0.497439 0.365027 0.635589 Mn\n0.370852 0.008315 0.288166 Al\n0.358360 0.286225 0.015933 Al\n0.641160 0.984476 0.712783 Al\n0.629770 0.711681 0.990993 Al\n0.900323 0.846761 0.425376 Al\n0.885837 0.425220 0.852637 Al\n0.112119 0.146263 0.575968 Al\n0.098420 0.576972 0.152712 Al\n0.500448 0.638909 0.360958 Al\n0.774375 0.277423 0.278059 Pb\n0.857254 0.872913 0.600374 O\n0.845960 0.600088 0.878175 O\n0.145566 0.120789 0.400862 O\n0.136180 0.400021 0.127360 O\n0.241129 0.310425 0.551264 O\n0.244877 0.557717 0.308141 O\n0.750696 0.690911 0.447625 O\n0.753101 0.453793 0.687603 O\n0.289569 0.001780 0.699839 O\n0.277626 0.699624 0.006551 O\n0.723666 0.985709 0.297110 O\n0.710122 0.297558 0.990223 O\n0.749657 0.158926 0.663610 O\n0.732011 0.666073 0.166952 O\n0.266599 0.832097 0.337928 O\n0.245121 0.337771 0.844644 O\n0.747866 0.444512 0.419243 O\n0.263070 0.573911 0.557937 O\n0.671835 0.893106 0.895711 O\n0.326723 0.103422 0.107786 O\n",
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],
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"formula_full": "Ba1 Sr1 Mn2 Al9 Pb1 O20",
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"updated_at": "2021-11-28T01:36:46.074000Z",
"spacegroup": 1
},
{
"id": "mp-553984",
"created_at": "2022-09-04T14:45:02.602619Z",
"structure_string": "As2 P6 H36 C12 S12 O12\n1.0\n8.632830 0.000000 0.000000\n0.421661 9.277943 0.000000\n3.673483 2.212253 14.540255\nAs P H C S O\n2 6 36 12 12 12\ndirect\n0.496145 0.204361 0.265429 As\n0.503855 0.795639 0.734571 As\n0.237518 0.554068 0.841043 P\n0.257775 0.274255 0.456215 P\n0.742225 0.725745 0.543785 P\n0.457710 0.929871 0.165416 P\n0.542290 0.070129 0.834584 P\n0.762482 0.445932 0.158957 P\n0.769898 0.019952 0.051749 H\n0.294221 0.007140 0.580970 H\n0.143938 0.644081 0.453668 H\n0.348272 0.580799 0.434972 H\n0.705779 0.992860 0.419030 H\n0.856062 0.355919 0.546332 H\n0.201158 0.139659 0.868880 H\n0.643511 0.449086 0.994710 H\n0.816628 0.538931 0.918854 H\n0.143174 0.828855 0.273816 H\n0.193775 0.965497 0.497141 H\n0.230102 0.980048 0.948251 H\n0.356489 0.550914 0.005290 H\n0.183372 0.461069 0.081146 H\n0.798842 0.860341 0.131120 H\n0.068916 0.816510 0.174193 H\n0.083275 0.970334 0.613453 H\n0.856826 0.171145 0.726184 H\n0.184086 0.154296 0.987482 H\n0.651728 0.419201 0.565028 H\n0.806225 0.034503 0.502859 H\n0.916725 0.029666 0.386547 H\n0.833675 0.356211 0.976205 H\n0.117160 0.360060 0.687086 H\n0.767236 0.437975 0.646603 H\n0.931084 0.183490 0.825807 H\n0.166325 0.643789 0.023795 H\n0.300821 0.457301 0.663486 H\n0.699179 0.542699 0.336514 H\n0.886840 0.444524 0.321959 H\n0.884259 0.008360 0.802892 H\n0.232764 0.562025 0.353397 H\n0.113160 0.555476 0.678041 H\n0.115741 0.991640 0.197108 H\n0.815914 0.845704 0.012518 H\n0.882840 0.639940 0.312914 H\n0.226760 0.537906 0.018170 C\n0.817771 0.981409 0.441623 C\n0.174295 0.454806 0.700051 C\n0.754115 0.901359 0.069886 C\n0.245885 0.098641 0.930114 C\n0.771334 0.438643 0.573536 C\n0.773240 0.462094 0.981830 C\n0.850934 0.124536 0.798150 C\n0.149066 0.875464 0.201850 C\n0.228666 0.561357 0.426464 C\n0.825705 0.545194 0.299949 C\n0.182229 0.018591 0.558377 C\n0.557814 0.847087 0.872392 S\n0.517589 0.457879 0.204100 S\n0.482411 0.542121 0.795900 S\n0.485061 0.262186 0.454877 S\n0.160286 0.755372 0.817184 S\n0.839714 0.244628 0.182816 S\n0.488390 0.882097 0.290733 S\n0.511610 0.117903 0.709267 S\n0.442186 0.152913 0.127608 S\n0.514939 0.737814 0.545123 S\n0.217088 0.233558 0.333504 S\n0.782912 0.766442 0.666496 S\n0.187225 0.474143 0.945036 O\n0.141482 0.171817 0.538697 O\n0.812775 0.525857 0.054964 O\n0.158909 0.436019 0.798764 O\n0.307327 0.856362 0.145425 O\n0.412904 0.134858 0.913496 O\n0.858518 0.828183 0.461303 O\n0.692673 0.143638 0.854575 O\n0.587096 0.865142 0.086504 O\n0.841091 0.563981 0.201236 O\n0.168078 0.423151 0.479921 O\n0.831922 0.576849 0.520079 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"As",
"P",
"H",
"C",
"S",
"O"
],
"chemical_system": "As-C-H-O-P-S",
"density": 1.558266763117641,
"density_atomic": 0.0686930935737613,
"volume": 1164.6003380834431,
"volume_molar": 8.766733956352605,
"formula_full": "As2 P6 H36 C12 S12 O12",
"formula_reduced": "AsP3H18C6(SO)6",
"formula_anonymous": "AB3C6D6E6F18",
"energy": -436.22119142,
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"updated_at": "2021-11-28T01:36:47.278000Z",
"spacegroup": 2
},
{
"id": "mp-557822",
"created_at": "2022-09-04T14:45:02.972273Z",
"structure_string": "H48 Pb4 C16 S16 N8 O32\n1.0\n9.163684 0.000000 0.000000\n0.000000 7.876318 0.000000\n0.000000 6.587961 20.425489\nH Pb C S N O\n48 4 16 16 8 32\ndirect\n0.459776 0.464527 0.233991 H\n0.253854 0.545400 0.398189 H\n0.215950 0.320253 0.397127 H\n0.959776 0.535473 0.266009 H\n0.155356 0.057334 0.678362 H\n0.087141 0.436078 0.433320 H\n0.424092 0.060004 0.714233 H\n0.030265 0.862863 0.329515 H\n0.075908 0.060004 0.214233 H\n0.530265 0.137137 0.170485 H\n0.882199 0.606226 0.729043 H\n0.950434 0.797316 0.868634 H\n0.715950 0.679747 0.102873 H\n0.450434 0.202684 0.631366 H\n0.382263 0.291143 0.139305 H\n0.882263 0.708857 0.360695 H\n0.575908 0.939996 0.285767 H\n0.595053 0.175341 0.691514 H\n0.284050 0.320253 0.897127 H\n0.049566 0.202684 0.131366 H\n0.617737 0.708857 0.860695 H\n0.382199 0.393774 0.770957 H\n0.344644 0.057334 0.178362 H\n0.246146 0.545400 0.898189 H\n0.924092 0.939996 0.785767 H\n0.995774 0.438051 0.202047 H\n0.549566 0.797316 0.368634 H\n0.117801 0.393774 0.270957 H\n0.117737 0.291143 0.639305 H\n0.746146 0.454600 0.601811 H\n0.540224 0.535473 0.766009 H\n0.969735 0.137137 0.670485 H\n0.844644 0.942666 0.321638 H\n0.655356 0.942666 0.821638 H\n0.412859 0.436078 0.933320 H\n0.040224 0.464527 0.733991 H\n0.617801 0.606226 0.229043 H\n0.469735 0.862863 0.829515 H\n0.004226 0.561949 0.797953 H\n0.904947 0.175341 0.191514 H\n0.587141 0.563922 0.066680 H\n0.504226 0.438051 0.702047 H\n0.753854 0.454600 0.101811 H\n0.912859 0.563922 0.566680 H\n0.095053 0.824659 0.808486 H\n0.495774 0.561949 0.297953 H\n0.784050 0.679747 0.602873 H\n0.404947 0.824659 0.308486 H\n0.283294 0.808124 0.535605 Pb\n0.783294 0.191876 0.964395 Pb\n0.216706 0.808124 0.035605 Pb\n0.716706 0.191876 0.464395 Pb\n0.202517 0.417295 0.423915 C\n0.496823 0.888439 0.325407 C\n0.544699 0.507789 0.261602 C\n0.921533 0.845614 0.351999 C\n0.421533 0.154386 0.148001 C\n0.044699 0.492211 0.238398 C\n0.503177 0.111561 0.674593 C\n0.578467 0.845614 0.851999 C\n0.797483 0.582705 0.576085 C\n0.078467 0.154386 0.648001 C\n0.297483 0.417295 0.923915 C\n0.455301 0.492211 0.738398 C\n0.702517 0.582705 0.076085 C\n0.003177 0.888439 0.825407 C\n0.955301 0.507789 0.761602 C\n0.996823 0.111561 0.174593 C\n0.653851 0.321997 0.303417 S\n0.077368 0.071102 0.847333 S\n0.291239 0.331474 0.500775 S\n0.153851 0.678003 0.196583 S\n0.560910 0.886816 0.928431 S\n0.708761 0.668526 0.499225 S\n0.439090 0.113184 0.071569 S\n0.939090 0.886816 0.428431 S\n0.422632 0.071102 0.347333 S\n0.346149 0.678003 0.696583 S\n0.060910 0.113184 0.571569 S\n0.208761 0.331474 0.000775 S\n0.791239 0.668526 0.999225 S\n0.577368 0.928898 0.652667 S\n0.922632 0.928898 0.152667 S\n0.846149 0.321997 0.803417 S\n0.941568 0.186613 0.861029 N\n0.280172 0.138613 0.036935 N\n0.441568 0.813387 0.638971 N\n0.780172 0.861387 0.463065 N\n0.058432 0.813387 0.138971 N\n0.558432 0.186613 0.361029 N\n0.719828 0.861387 0.963065 N\n0.219828 0.138613 0.536935 N\n0.048740 0.760721 0.465859 O\n0.451260 0.760721 0.965859 O\n0.235851 0.613548 0.659219 O\n0.442972 0.296697 0.488680 O\n0.233999 0.455820 0.038291 O\n0.667958 0.825957 0.706775 O\n0.951260 0.239279 0.534141 O\n0.030704 0.923310 0.584153 O\n0.764149 0.386452 0.340781 O\n0.735851 0.386452 0.840781 O\n0.291646 0.757741 0.745037 O\n0.766001 0.544180 0.961709 O\n0.349987 0.997085 0.410505 O\n0.167958 0.174043 0.793225 O\n0.557028 0.703303 0.511320 O\n0.733999 0.544180 0.461709 O\n0.708354 0.242259 0.254963 O\n0.332042 0.174043 0.293225 O\n0.530704 0.076690 0.915847 O\n0.469296 0.923310 0.084153 O\n0.942972 0.703303 0.011320 O\n0.057028 0.296697 0.988680 O\n0.849987 0.002915 0.089495 O\n0.264149 0.613548 0.159219 O\n0.266001 0.455820 0.538291 O\n0.150013 0.997085 0.910505 O\n0.791646 0.242259 0.754963 O\n0.548740 0.239279 0.034141 O\n0.208354 0.757741 0.245037 O\n0.969296 0.076690 0.415847 O\n0.650013 0.002915 0.589495 O\n0.832042 0.825957 0.206775 O\n",
"nsites": 124,
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"elements": [
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],
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"density": 2.4852655301648103,
"density_atomic": 0.08411159641283177,
"volume": 1474.231916742969,
"volume_molar": 7.1597033189602906,
"formula_full": "H48 Pb4 C16 S16 N8 O32",
"formula_reduced": "H12PbC4S4(NO4)2",
"formula_anonymous": "AB2C4D4E8F12",
"energy": -706.3874725899999,
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"updated_at": "2021-11-28T01:36:48.164000Z",
"spacegroup": 14
},
{
"id": "mp-698522",
"created_at": "2022-09-04T14:40:21.361125Z",
"structure_string": "Sb6 P4 H12 C4 N2 O18\n1.0\n-6.984211 0.000000 0.000000\n-0.223051 -9.610802 0.000000\n1.337793 3.013372 9.769383\nSb P H C N O\n6 4 12 4 2 18\ndirect\n0.929941 0.751530 0.174266 Sb\n0.070059 0.248470 0.825734 Sb\n0.190083 0.053664 0.175317 Sb\n0.809917 0.946336 0.824683 Sb\n0.811906 0.700873 0.474026 Sb\n0.188094 0.299127 0.525974 Sb\n0.457266 0.723108 0.226451 P\n0.542734 0.276892 0.773549 P\n0.879933 0.330899 0.253886 P\n0.120067 0.669101 0.746114 P\n0.511086 0.535333 0.852899 H\n0.488914 0.464667 0.147101 H\n0.692353 0.473192 0.961567 H\n0.307647 0.526808 0.038433 H\n0.741617 0.485157 0.799139 H\n0.258383 0.514843 0.200861 H\n0.449418 0.727550 0.738416 H\n0.550582 0.272450 0.261584 H\n0.311514 0.885300 0.808075 H\n0.688486 0.114700 0.191925 H\n0.399377 0.771407 0.912778 H\n0.600623 0.228593 0.087222 H\n0.630333 0.460409 0.855662 C\n0.369667 0.539591 0.144338 C\n0.342695 0.772809 0.808556 C\n0.657305 0.227191 0.191444 C\n0.284519 0.939199 0.555939 N\n0.715481 0.060801 0.444061 N\n0.718198 0.177714 0.781996 O\n0.281802 0.822286 0.218004 O\n0.531138 0.731600 0.378218 O\n0.468862 0.268400 0.621782 O\n0.380536 0.238514 0.847726 O\n0.619464 0.761486 0.152274 O\n0.855849 0.489114 0.248775 O\n0.144151 0.510886 0.751225 O\n0.072822 0.669785 0.593384 O\n0.927178 0.330215 0.406616 O\n0.962585 0.749502 0.834839 O\n0.037415 0.250498 0.165161 O\n0.060789 0.043244 0.831747 O\n0.939211 0.956756 0.168253 O\n0.947889 0.804727 0.377318 O\n0.052111 0.195273 0.622682 O\n0.740747 0.862503 0.625648 O\n0.259253 0.137497 0.374352 O\n",
"nsites": 46,
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"formula_full": "Sb6 P4 H12 C4 N2 O18",
"formula_reduced": "Sb3P2H6C2NO9",
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},
{
"id": "mp-1226437",
"created_at": "2022-09-04T14:45:03.106973Z",
"structure_string": "Cr4 H4 Pb8 Cl2 O20 F2\n1.0\n7.003949 0.000000 0.000000\n0.000000 7.717162 0.000000\n0.000000 0.000000 11.953051\nCr H Pb Cl O F\n4 4 8 2 20 2\ndirect\n0.352924 0.500000 0.002077 Cr\n0.352445 0.500000 0.498103 Cr\n0.647555 0.000000 0.998103 Cr\n0.647076 0.000000 0.502077 Cr\n0.844343 0.795861 0.750986 H\n0.844343 0.204139 0.750986 H\n0.155657 0.704139 0.250986 H\n0.155657 0.295861 0.250986 H\n0.580359 0.750337 0.250322 Pb\n0.580359 0.249663 0.250322 Pb\n0.419641 0.749663 0.750322 Pb\n0.419641 0.250337 0.750322 Pb\n0.876441 0.500000 0.898954 Pb\n0.875968 0.500000 0.598971 Pb\n0.124032 0.000000 0.098971 Pb\n0.123559 0.000000 0.398954 Pb\n0.923085 0.500000 0.269416 Cl\n0.076915 0.000000 0.769416 Cl\n0.218199 0.673621 0.989103 O\n0.218199 0.326379 0.989103 O\n0.218399 0.674193 0.511941 O\n0.218399 0.325807 0.511941 O\n0.781601 0.825807 0.011941 O\n0.781601 0.174193 0.011941 O\n0.781801 0.826379 0.489103 O\n0.781801 0.173621 0.489103 O\n0.508356 0.500000 0.891873 O\n0.508761 0.500000 0.607800 O\n0.491239 0.000000 0.107800 O\n0.491644 0.000000 0.391873 O\n0.767358 0.688418 0.749718 O\n0.767358 0.311582 0.749718 O\n0.232642 0.811582 0.249718 O\n0.232642 0.188418 0.249718 O\n0.472865 0.500000 0.124207 O\n0.471245 0.500000 0.375867 O\n0.528755 0.000000 0.875867 O\n0.527135 0.000000 0.624207 O\n0.871394 0.000000 0.250191 F\n0.128606 0.500000 0.750191 F\n",
"nsites": 40,
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"elements": [
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"Cl",
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"F"
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"formula_full": "Cr4 H4 Pb8 Cl2 O20 F2",
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"energy": -257.01561914,
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"spacegroup": 31
},
{
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"structure_string": "Na16 Li8 Al8 P16 H16 O72\n1.0\n7.031867 0.000000 0.000000\n0.000000 14.208609 0.000000\n0.000000 0.000000 14.247314\nNa Li Al P H O\n16 8 8 16 16 72\ndirect\n0.958733 0.000000 0.250000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.250000 0.753593 Na\n0.500000 0.000000 0.500000 Na\n0.041267 0.500000 0.250000 Na\n0.000000 0.750000 0.246407 Na\n0.041267 0.000000 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.479287 Na\n0.500000 0.750000 0.020713 Na\n0.500000 0.750000 0.520713 Na\n0.000000 0.750000 0.746407 Na\n0.000000 0.250000 0.253593 Na\n0.500000 0.500000 0.500000 Na\n0.958733 0.500000 0.750000 Na\n0.500000 0.250000 0.979287 Na\n0.260037 0.125788 0.125824 Li\n0.260037 0.874212 0.374176 Li\n0.260037 0.374212 0.625824 Li\n0.739963 0.874212 0.874176 Li\n0.739963 0.125788 0.625824 Li\n0.260037 0.625788 0.874176 Li\n0.739963 0.625788 0.374176 Li\n0.739963 0.374212 0.125824 Li\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.250000 0.498902 Al\n0.000000 0.750000 0.501098 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.250000 0.998902 Al\n0.000000 0.750000 0.001098 Al\n0.000000 0.000000 0.500000 Al\n0.278110 0.870316 0.868092 P\n0.261111 0.379056 0.856488 P\n0.721890 0.370316 0.631908 P\n0.721890 0.870316 0.368092 P\n0.261111 0.879056 0.143512 P\n0.738889 0.879056 0.643512 P\n0.261111 0.120944 0.356488 P\n0.721890 0.629684 0.868092 P\n0.278110 0.370316 0.131908 P\n0.721890 0.129684 0.131908 P\n0.738889 0.120944 0.856488 P\n0.278110 0.629684 0.368092 P\n0.278110 0.129684 0.631908 P\n0.738889 0.379056 0.356488 P\n0.261111 0.620944 0.643512 P\n0.738889 0.620944 0.143512 P\n0.589444 0.126432 0.296784 H\n0.410556 0.126432 0.796784 H\n0.199331 0.125393 0.940279 H\n0.800669 0.125393 0.440279 H\n0.800669 0.625393 0.559721 H\n0.800669 0.874607 0.059721 H\n0.410556 0.373568 0.296784 H\n0.410556 0.626432 0.203216 H\n0.199331 0.374607 0.440279 H\n0.589444 0.626432 0.703216 H\n0.410556 0.873568 0.703216 H\n0.589444 0.373568 0.796784 H\n0.199331 0.874607 0.559721 H\n0.589444 0.873568 0.203216 H\n0.800669 0.374607 0.940279 H\n0.199331 0.625393 0.059721 H\n0.194704 0.469071 0.910354 O\n0.837858 0.458492 0.599408 O\n0.479179 0.628589 0.408312 O\n0.886584 0.124734 0.494196 O\n0.171589 0.279707 0.098675 O\n0.828411 0.220293 0.098675 O\n0.515914 0.876709 0.637001 O\n0.185054 0.211134 0.407194 O\n0.805296 0.030929 0.910354 O\n0.484086 0.623291 0.637001 O\n0.275128 0.629528 0.258675 O\n0.162142 0.458492 0.099408 O\n0.484086 0.876709 0.137001 O\n0.515914 0.623291 0.137001 O\n0.814946 0.711134 0.092806 O\n0.162142 0.958492 0.900592 O\n0.808845 0.118964 0.755338 O\n0.185054 0.711134 0.592806 O\n0.886584 0.875266 0.005804 O\n0.484086 0.376709 0.862999 O\n0.479179 0.871411 0.908312 O\n0.191155 0.381036 0.755338 O\n0.171589 0.720293 0.401325 O\n0.520821 0.871411 0.408312 O\n0.886584 0.624734 0.505804 O\n0.808845 0.381036 0.255338 O\n0.520821 0.128589 0.091688 O\n0.113416 0.375266 0.494196 O\n0.275128 0.870472 0.758675 O\n0.194704 0.530929 0.589646 O\n0.805296 0.969071 0.589646 O\n0.828411 0.279707 0.598675 O\n0.113416 0.124734 0.994196 O\n0.520821 0.628589 0.908312 O\n0.828411 0.720293 0.901325 O\n0.837858 0.958492 0.400592 O\n0.724872 0.629528 0.758675 O\n0.724872 0.129528 0.241325 O\n0.479179 0.128589 0.591688 O\n0.479179 0.371411 0.091688 O\n0.837858 0.041508 0.099408 O\n0.515914 0.123291 0.862999 O\n0.194704 0.030929 0.410354 O\n0.275128 0.129528 0.741325 O\n0.275128 0.370472 0.241325 O\n0.484086 0.123291 0.362999 O\n0.113416 0.624734 0.005804 O\n0.162142 0.041508 0.599408 O\n0.837858 0.541508 0.900592 O\n0.808845 0.881036 0.744662 O\n0.886584 0.375266 0.994196 O\n0.515914 0.376709 0.362999 O\n0.194704 0.969071 0.089646 O\n0.185054 0.788866 0.092806 O\n0.724872 0.870472 0.258675 O\n0.828411 0.779707 0.401325 O\n0.185054 0.288866 0.907194 O\n0.724872 0.370472 0.741325 O\n0.113416 0.875266 0.505804 O\n0.814946 0.788866 0.592806 O\n0.805296 0.469071 0.410354 O\n0.171589 0.779707 0.901325 O\n0.814946 0.211134 0.907194 O\n0.191155 0.618964 0.744662 O\n0.191155 0.881036 0.244662 O\n0.805296 0.530929 0.089646 O\n0.814946 0.288866 0.407194 O\n0.171589 0.220293 0.598675 O\n0.162142 0.541508 0.400592 O\n0.191155 0.118964 0.255338 O\n0.520821 0.371411 0.591688 O\n0.808845 0.618964 0.244662 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
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"Al",
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"O"
],
"chemical_system": "Al-H-Li-Na-O-P",
"density": 2.6863668575260817,
"density_atomic": 0.09553966215813492,
"volume": 1423.4925781388688,
"volume_molar": 6.303288732623212,
"formula_full": "Na16 Li8 Al8 P16 H16 O72",
"formula_reduced": "Na2LiAlP2H2O9",
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"energy": -913.15360046,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -863.68960046,
"band_gap": 5.2826,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.406000Z",
"spacegroup": 54
},
{
"id": "mp-1234188",
"created_at": "2022-09-04T14:45:13.729208Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.319915 -0.239640 5.993528\n4.114413 5.022501 0.404785\n-1.681585 0.296859 8.386018\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.997570 0.504065 0.486852 Rb\n0.522071 0.361292 0.505040 Rb\n0.382817 0.947223 0.558157 Mg\n0.240009 0.998317 0.002033 Cu\n0.245925 0.492656 0.006581 Cu\n0.783062 0.979877 0.967446 Cu\n0.763065 0.490889 0.023589 Cu\n0.053938 0.439551 0.972961 H\n0.306190 0.702088 0.177083 H\n0.537488 0.458841 0.979386 H\n0.709783 0.326020 0.804372 H\n0.825799 0.730724 0.163045 H\n0.432703 0.079046 0.257513 S\n0.090639 0.940816 0.735000 S\n0.927382 0.067678 0.272257 S\n0.563174 0.904063 0.721187 S\n0.037001 0.148516 0.224234 O\n0.027356 0.776160 0.218033 O\n0.330614 0.136200 0.170730 O\n0.324818 0.231299 0.452772 O\n0.173267 0.315449 0.935522 O\n0.348017 0.648217 0.049378 O\n0.230859 0.862671 0.557987 O\n0.542672 0.149857 0.184017 O\n0.163998 0.825044 0.851359 O\n0.479711 0.179560 0.809412 O\n0.524201 0.798477 0.258714 O\n0.821623 0.172899 0.182384 O\n0.439903 0.842280 0.762185 O\n0.828110 0.167660 0.464666 O\n0.664176 0.342327 0.930223 O\n0.853760 0.670518 0.040225 O\n0.621009 0.861870 0.526661 O\n0.688813 0.731896 0.770110 O\n0.982197 0.228745 0.796751 O\n0.999081 0.846581 0.717288 O\n",
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"elements": [
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],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.27436368599096,
"density_atomic": 0.07863772819293997,
"volume": 457.7955242002025,
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"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -211.31819546,
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"updated_at": "2021-11-28T01:36:55.619000Z",
"spacegroup": 1
},
{
"id": "mp-756057",
"created_at": "2022-09-04T14:45:13.869155Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.225180 -0.007204 -0.018452\n2.387815 2.454760 6.561311\n-1.381011 -8.192270 6.521885\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.461858 0.620717 0.191886 Li\n0.961874 0.120742 0.691895 Li\n0.538143 0.379285 0.808113 Li\n0.038127 0.879259 0.308104 Li\n0.499995 0.500003 0.499999 V\n0.000006 0.000001 0.999999 V\n0.999991 0.499979 0.000013 Fe\n0.499998 0.000002 0.499998 Fe\n0.998716 0.441032 0.320752 P\n0.498749 0.940937 0.820759 P\n0.001284 0.558969 0.679248 P\n0.501252 0.059063 0.179240 P\n0.745936 0.536848 0.377278 O\n0.246075 0.036895 0.877276 O\n0.254064 0.463153 0.622721 O\n0.753925 0.963107 0.122723 O\n0.645031 0.716033 0.894211 O\n0.144945 0.216052 0.394209 O\n0.354970 0.283968 0.105789 O\n0.855056 0.783949 0.605790 O\n0.862840 0.486715 0.170919 O\n0.362917 0.986761 0.670900 O\n0.137161 0.513286 0.829081 O\n0.637083 0.013240 0.329100 O\n0.796223 0.444890 0.667079 O\n0.296026 0.944970 0.166886 O\n0.203778 0.555111 0.332921 O\n0.703975 0.055032 0.833113 O\n0.834847 0.301065 0.963847 F\n0.334905 0.800834 0.463844 F\n0.165153 0.698936 0.036153 F\n0.665095 0.199167 0.536155 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.171988641909832,
"density_atomic": 0.08767284941949426,
"volume": 364.99327000183854,
"volume_molar": 6.868877651261742,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.46884779,
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"band_gap": 1.368,
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"total_magnetization": 1.4e-06,
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"updated_at": "2021-11-28T01:36:59.584000Z",
"spacegroup": 2
}
]
}