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{
"id": "mp-705853",
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"structure_string": "Na1 Ca8 Sm1 Ti10 Si10 O50\n1.0\n5.501109 0.000000 0.000000\n2.265922 7.169682 0.000000\n1.050051 3.260810 24.050813\nNa Ca Sm Ti Si O\n1 8 1 10 10 50\ndirect\n0.611854 0.216205 0.017051 Na\n0.787435 0.383112 0.183495 Ca\n0.188200 0.981918 0.383850 Ca\n0.588465 0.581929 0.583879 Ca\n0.988603 0.182166 0.783561 Ca\n0.013055 0.817379 0.215774 Ca\n0.412624 0.417746 0.415856 Ca\n0.812279 0.017878 0.615786 Ca\n0.211425 0.619597 0.815349 Ca\n0.385237 0.782526 0.985332 Sm\n0.399050 0.101943 0.199858 Ti\n0.704258 0.803731 0.099879 Ti\n0.800164 0.700062 0.399927 Ti\n0.099572 0.400273 0.299996 Ti\n0.200124 0.300164 0.599879 Ti\n0.499826 0.000000 0.499878 Ti\n0.598268 0.902479 0.799686 Ti\n0.899470 0.600505 0.699962 Ti\n0.000555 0.485544 0.002304 Ti\n0.303346 0.204938 0.899730 Ti\n0.106184 0.072706 0.086358 Si\n0.504454 0.677706 0.286359 Si\n0.295081 0.523870 0.114260 Si\n0.904425 0.277558 0.486399 Si\n0.695261 0.122783 0.313525 Si\n0.304263 0.877661 0.686215 Si\n0.095333 0.722854 0.513597 Si\n0.704221 0.480607 0.886812 Si\n0.495060 0.323409 0.713463 Si\n0.896559 0.920859 0.913091 Si\n0.475961 0.644538 0.132159 O\n0.752063 0.676916 0.035838 O\n0.872564 0.246362 0.331976 O\n0.966819 0.291957 0.059565 O\n0.115504 0.070043 0.154492 O\n0.004731 0.603610 0.140015 O\n0.150676 0.277140 0.236294 O\n0.272758 0.846346 0.531904 O\n0.357443 0.893354 0.258032 O\n0.391967 0.984930 0.059288 O\n0.512935 0.673009 0.354649 O\n0.278710 0.537185 0.045764 O\n0.405009 0.203536 0.339273 O\n0.439181 0.307291 0.142525 O\n0.551877 0.877921 0.436112 O\n0.672581 0.446241 0.731967 O\n0.648116 0.923958 0.163297 O\n0.756798 0.493743 0.458193 O\n0.795045 0.596621 0.260891 O\n0.912814 0.273036 0.554627 O\n0.686704 0.127379 0.245378 O\n0.805172 0.803620 0.539250 O\n0.842598 0.906535 0.341914 O\n0.951966 0.477787 0.636176 O\n0.075187 0.044226 0.931519 O\n0.934072 0.946830 0.067909 O\n0.047711 0.521797 0.364099 O\n0.156610 0.093895 0.658151 O\n0.194723 0.196675 0.460780 O\n0.312231 0.873576 0.754515 O\n0.086963 0.727353 0.445367 O\n0.205347 0.403930 0.739290 O\n0.242653 0.506539 0.541874 O\n0.351462 0.080403 0.835376 O\n0.327147 0.553377 0.268363 O\n0.447553 0.122024 0.564033 O\n0.552951 0.695818 0.858108 O\n0.594466 0.796745 0.660740 O\n0.706167 0.486900 0.954459 O\n0.486902 0.327658 0.645306 O\n0.602525 0.994346 0.937185 O\n0.642798 0.106565 0.741541 O\n0.727012 0.153797 0.468242 O\n0.846233 0.721823 0.764118 O\n0.994250 0.398267 0.861237 O\n0.888430 0.927427 0.844769 O\n0.050830 0.707045 0.942047 O\n0.126860 0.753944 0.668249 O\n0.244276 0.322098 0.963399 O\n0.529985 0.353788 0.868631 O\n",
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{
"id": "mp-772555",
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"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.787145 0.000000 0.000000\n0.000000 8.885582 0.000000\n0.000000 0.093158 10.262464\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.501352 0.083558 0.879343 Na\n0.498648 0.083558 0.379343 Na\n0.248934 0.255451 0.624818 Na\n0.751066 0.255451 0.124818 Na\n0.751437 0.743654 0.876425 Na\n0.248253 0.743242 0.875993 Na\n0.751747 0.743242 0.375993 Na\n0.248563 0.743654 0.376425 Na\n0.733580 0.270437 0.617748 Li\n0.266420 0.270437 0.117748 Li\n0.992599 0.914449 0.626433 Li\n0.007401 0.914449 0.126433 Li\n0.001703 0.359978 0.889122 Mn\n0.998297 0.359978 0.389122 Mn\n0.499079 0.639728 0.612002 Mn\n0.500921 0.639728 0.112002 Mn\n0.504598 0.408938 0.853389 P\n0.495402 0.408938 0.353389 P\n0.995079 0.590710 0.649115 P\n0.004921 0.590710 0.149115 P\n0.999015 0.053156 0.865098 C\n0.000985 0.053156 0.365098 C\n0.508334 0.944839 0.631614 C\n0.491666 0.944839 0.131614 C\n0.525123 0.090486 0.640648 O\n0.474877 0.090486 0.140648 O\n0.999024 0.092511 0.986860 O\n0.000976 0.092511 0.486860 O\n0.998351 0.154639 0.772346 O\n0.001649 0.154639 0.272346 O\n0.319528 0.316799 0.895524 O\n0.686927 0.318104 0.899936 O\n0.313073 0.318104 0.399936 O\n0.680472 0.316799 0.395524 O\n0.511990 0.422687 0.700804 O\n0.981689 0.430179 0.589267 O\n0.488010 0.422687 0.200804 O\n0.018311 0.430179 0.089267 O\n0.499783 0.569701 0.910763 O\n0.998804 0.571508 0.800238 O\n0.500217 0.569701 0.410763 O\n0.001196 0.571508 0.300238 O\n0.816915 0.691955 0.609559 O\n0.181735 0.679809 0.605971 O\n0.818265 0.679809 0.105971 O\n0.183085 0.691955 0.109559 O\n0.498874 0.860856 0.736136 O\n0.501126 0.860856 0.236136 O\n0.499724 0.880626 0.518582 O\n0.500276 0.880626 0.018582 O\n0.000030 0.912000 0.832270 O\n0.999970 0.912000 0.332270 O\n",
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{
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{
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"structure_string": "H12 C4 S4 N4 Cl8 O8\n1.0\n6.406558 0.000000 0.000000\n0.000000 9.701307 0.000000\n0.000000 0.000000 10.018456\nH C S N Cl O\n12 4 4 4 8 8\ndirect\n0.885272 0.843824 0.560556 H\n0.269136 0.750000 0.075917 H\n0.114728 0.156176 0.439444 H\n0.885272 0.656176 0.560556 H\n0.230864 0.250000 0.575917 H\n0.730864 0.250000 0.924083 H\n0.614728 0.343824 0.060556 H\n0.614728 0.156176 0.060556 H\n0.114728 0.343824 0.439444 H\n0.769136 0.750000 0.424083 H\n0.385272 0.656176 0.939444 H\n0.385272 0.843824 0.939444 H\n0.606931 0.250000 0.999812 C\n0.393069 0.750000 0.000188 C\n0.106931 0.250000 0.500188 C\n0.893069 0.750000 0.499812 C\n0.630459 0.750000 0.091810 S\n0.869541 0.250000 0.591810 S\n0.130459 0.750000 0.408190 S\n0.369541 0.250000 0.908190 S\n0.841491 0.750000 0.975014 N\n0.658509 0.250000 0.475014 N\n0.158509 0.250000 0.024986 N\n0.341491 0.750000 0.524986 N\n0.667219 0.397555 0.374520 Cl\n0.167219 0.102445 0.125480 Cl\n0.167219 0.397555 0.125480 Cl\n0.332781 0.602445 0.625480 Cl\n0.832781 0.897555 0.874520 Cl\n0.667219 0.102445 0.374520 Cl\n0.832781 0.602445 0.874520 Cl\n0.332781 0.897555 0.625480 Cl\n0.843293 0.378958 0.661266 O\n0.656707 0.878958 0.161266 O\n0.156707 0.878958 0.338734 O\n0.343293 0.121042 0.838734 O\n0.843293 0.121042 0.661266 O\n0.343293 0.378958 0.838734 O\n0.656707 0.621042 0.161266 O\n0.156707 0.621042 0.338734 O\n",
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{
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{
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"structure_string": "Na13 Ca7 S12 Cl2 O48 F1\n1.0\n-9.690741 0.000000 0.000000\n4.814302 8.411933 0.000000\n-0.001391 -0.006017 -13.909679\nNa Ca S Cl O F\n13 7 12 2 48 1\ndirect\n0.261952 0.257390 0.128750 Na\n0.272944 0.262454 0.620413 Na\n0.743649 0.008575 0.126683 Na\n0.734954 0.014266 0.622036 Na\n0.661113 0.322503 0.253876 Na\n0.657981 0.318030 0.502345 Na\n0.660046 0.325762 0.737245 Na\n0.006398 0.279635 0.380037 Na\n0.994883 0.738265 0.127366 Na\n0.337234 0.664243 0.743255 Na\n0.330065 0.661358 0.505104 Na\n0.332682 0.666876 0.998301 Na\n0.275722 0.999610 0.377818 Na\n0.664665 0.330789 0.004117 Ca\n0.004912 0.242928 0.874303 Ca\n0.994909 0.733154 0.624749 Ca\n0.326277 0.666374 0.249035 Ca\n0.239164 0.997719 0.876956 Ca\n0.717696 0.726841 0.377076 Ca\n0.755892 0.763766 0.875856 Ca\n0.644791 0.022310 0.370955 S\n0.634786 0.036252 0.877281 S\n0.386956 0.362533 0.371247 S\n0.403090 0.367305 0.877491 S\n0.030420 0.405269 0.122306 S\n0.028177 0.396423 0.627628 S\n0.970621 0.618249 0.372750 S\n0.964961 0.599211 0.876284 S\n0.595721 0.624945 0.124403 S\n0.607330 0.632410 0.625885 S\n0.373590 0.967164 0.122489 S\n0.363132 0.965461 0.627272 S\n0.000531 0.000732 0.077583 Cl\n0.997899 0.001938 0.637059 Cl\n0.326757 0.261393 0.457178 O\n0.365695 0.264126 0.965155 O\n0.338710 0.260334 0.285108 O\n0.349065 0.258700 0.793026 O\n0.488056 0.142370 0.120708 O\n0.465799 0.141067 0.626455 O\n0.548886 0.103573 0.375506 O\n0.528922 0.108406 0.874537 O\n0.748550 0.074457 0.285251 O\n0.742447 0.090057 0.792491 O\n0.747065 0.059474 0.456924 O\n0.738191 0.103003 0.964603 O\n0.580717 0.472058 0.875161 O\n0.567263 0.456128 0.375436 O\n0.854982 0.343807 0.120251 O\n0.852911 0.330334 0.626532 O\n0.656010 0.510007 0.121157 O\n0.687025 0.533583 0.626254 O\n0.885613 0.442179 0.375042 O\n0.889351 0.421787 0.874885 O\n0.082423 0.365979 0.030746 O\n0.075854 0.342372 0.206037 O\n0.080453 0.356203 0.719390 O\n0.081757 0.341859 0.544250 O\n0.928241 0.680507 0.460530 O\n0.914598 0.676847 0.290815 O\n0.898770 0.641833 0.961223 O\n0.913422 0.653626 0.789442 O\n0.117322 0.583951 0.131852 O\n0.111222 0.576223 0.623445 O\n0.329057 0.481192 0.367183 O\n0.321853 0.462611 0.880049 O\n0.146235 0.682225 0.368249 O\n0.140327 0.678219 0.879469 O\n0.418177 0.538363 0.134145 O\n0.431966 0.533286 0.620173 O\n0.283271 0.916886 0.030600 O\n0.249230 0.910911 0.545124 O\n0.264389 0.923108 0.205688 O\n0.265100 0.910707 0.718449 O\n0.463137 0.877943 0.132351 O\n0.459657 0.885384 0.622013 O\n0.532643 0.842326 0.366344 O\n0.541355 0.860097 0.880533 O\n0.661622 0.730874 0.209910 O\n0.648322 0.729510 0.715791 O\n0.638716 0.720896 0.035042 O\n0.664174 0.739620 0.540355 O\n0.999550 0.998855 0.862843 F\n",
"nsites": 83,
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"elements": [
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"S",
"Cl",
"O",
"F"
],
"chemical_system": "Ca-Cl-F-Na-O-S",
"density": 2.6683569365249586,
"density_atomic": 0.07319951325834465,
"volume": 1133.8873211774821,
"volume_molar": 8.227022956759187,
"formula_full": "Na13 Ca7 S12 Cl2 O48 F1",
"formula_reduced": "Na13Ca7S12Cl2O48F",
"formula_anonymous": "AB2C7D12E13F48",
"energy": -526.17238954,
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"energy_above_hull": null,
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"energy_uncorrected": -491.50638953999993,
"band_gap": 4.6104,
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"total_magnetization": 0.0008145,
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"updated_at": "2021-11-28T01:34:58.665000Z",
"spacegroup": 1
},
{
"id": "mp-772315",
"created_at": "2022-09-04T14:40:58.568877Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.818088 0.000000 0.000000\n-0.048259 8.960321 0.000000\n-0.026946 -0.036483 10.335596\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.251959 0.083726 0.120030 Na\n0.252390 0.082959 0.620157 Na\n0.000422 0.258653 0.376440 Na\n0.499755 0.258247 0.376511 Na\n0.002283 0.258553 0.875967 Na\n0.501670 0.741453 0.125193 Na\n0.998474 0.741292 0.124815 Na\n0.502005 0.741663 0.622643 Na\n0.998072 0.741286 0.622436 Na\n0.747632 0.917057 0.879467 Na\n0.488598 0.269897 0.880277 Li\n0.749921 0.915421 0.378217 Li\n0.747662 0.360564 0.109884 Mn\n0.749081 0.360218 0.612059 Mn\n0.250208 0.639528 0.389237 Mn\n0.249531 0.638241 0.888269 Mn\n0.249725 0.410914 0.147095 P\n0.253242 0.408803 0.649682 P\n0.750046 0.593882 0.351178 P\n0.745716 0.586124 0.850552 P\n0.749215 0.058990 0.136018 C\n0.748858 0.055519 0.629148 C\n0.250089 0.940133 0.367923 C\n0.256031 0.943835 0.868401 C\n0.249154 0.084111 0.357312 O\n0.267812 0.088633 0.858696 O\n0.748566 0.118167 0.021092 O\n0.749549 0.108535 0.511901 O\n0.748221 0.145631 0.237412 O\n0.746512 0.146320 0.728541 O\n0.064868 0.318982 0.107006 O\n0.430972 0.318670 0.102629 O\n0.067056 0.317823 0.610431 O\n0.433680 0.317808 0.603978 O\n0.253009 0.428413 0.297847 O\n0.750289 0.436694 0.413947 O\n0.262384 0.422958 0.801102 O\n0.735684 0.425222 0.907714 O\n0.249787 0.569305 0.087417 O\n0.749343 0.571631 0.200993 O\n0.250234 0.567968 0.590740 O\n0.748621 0.571623 0.699948 O\n0.568899 0.688979 0.390955 O\n0.932402 0.689253 0.391102 O\n0.566100 0.681278 0.892058 O\n0.931927 0.673986 0.894632 O\n0.250451 0.855671 0.264802 O\n0.249541 0.859950 0.765054 O\n0.250785 0.877514 0.481404 O\n0.249913 0.880238 0.981265 O\n0.750822 0.915123 0.151226 O\n0.750833 0.912559 0.647197 O\n",
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"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.849295198974173,
"density_atomic": 0.08235342158755567,
"volume": 631.4248879715966,
"volume_molar": 7.312556836023434,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.85231565,
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"updated_at": "2021-11-28T01:35:00.243000Z",
"spacegroup": 1
},
{
"id": "mp-1199595",
"created_at": "2022-09-04T14:40:55.204954Z",
"structure_string": "Mn1 Sn4 H24 C8 Se10 N2\n1.0\n-5.172472 5.172472 8.103365\n5.172472 -5.172472 8.103365\n5.172472 5.172472 -8.103365\nMn Sn H C Se N\n1 4 24 8 10 2\ndirect\n0.250000 0.750000 0.500000 Mn\n0.406897 0.667975 0.893342 Sn\n0.774633 0.513555 0.106658 Sn\n0.332025 0.225367 0.738922 Sn\n0.486445 0.593103 0.261078 Sn\n0.044542 0.791089 0.864292 H\n0.926796 0.180250 0.135708 H\n0.208911 0.073204 0.253454 H\n0.819750 0.955458 0.746546 H\n0.023569 0.822791 0.031354 H\n0.791436 0.992214 0.968646 H\n0.177209 0.208564 0.200778 H\n0.007786 0.976431 0.799222 H\n0.856706 0.773725 0.814197 H\n0.959527 0.042508 0.185803 H\n0.226275 0.040473 0.082981 H\n0.957492 0.143294 0.917019 H\n0.913426 0.135161 0.575221 H\n0.559940 0.338205 0.424779 H\n0.864839 0.440060 0.778265 H\n0.661795 0.086574 0.221735 H\n0.802311 0.177104 0.662168 H\n0.514936 0.140143 0.337832 H\n0.822896 0.485064 0.625207 H\n0.859857 0.197689 0.374793 H\n0.716135 0.024702 0.425178 H\n0.599524 0.290958 0.574822 H\n0.975298 0.400476 0.691433 H\n0.709042 0.283865 0.308567 H\n0.979876 0.833478 0.920988 C\n0.912489 0.058888 0.079012 C\n0.166522 0.087511 0.146399 C\n0.941112 0.020124 0.853601 C\n0.799429 0.137942 0.543938 C\n0.594004 0.255492 0.456062 C\n0.862058 0.405996 0.661488 C\n0.744508 0.200571 0.338512 C\n0.391612 0.770715 0.161461 Se\n0.609253 0.230150 0.838539 Se\n0.229285 0.390747 0.620897 Se\n0.769850 0.608388 0.379103 Se\n0.687172 0.687172 0.000000 Se\n0.312828 0.312828 0.000000 Se\n0.312583 0.847618 0.807269 Se\n0.040350 0.505314 0.192731 Se\n0.152382 0.959650 0.464964 Se\n0.494686 0.687417 0.535036 Se\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n",
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"elements": [
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"Sn",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Mn-N-Se-Sn",
"density": 2.8103157444424074,
"density_atomic": 0.0565033751594813,
"volume": 867.2048326617136,
"volume_molar": 10.65801953069609,
"formula_full": "Mn1 Sn4 H24 C8 Se10 N2",
"formula_reduced": "MnSn4H24C8(Se5N)2",
"formula_anonymous": "AB2C4D8E10F24",
"energy": -247.96217121000004,
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"energy_above_hull": null,
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"energy_uncorrected": -242.52017121,
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"updated_at": "2021-11-28T01:34:59.834000Z",
"spacegroup": 82
}
]
}