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{
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{
"id": "mp-698410",
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"structure_string": "Mn1 Ge4 H24 C8 S10 N2\n1.0\n-4.847208 4.847208 7.280718\n4.847208 -4.847208 7.280718\n4.847208 4.847208 -7.280718\nMn Ge H C S N\n1 4 24 8 10 2\ndirect\n0.250000 0.750000 0.500000 Mn\n0.480321 0.586263 0.243518 Ge\n0.342746 0.236803 0.756482 Ge\n0.763197 0.519679 0.105943 Ge\n0.413737 0.657254 0.894057 Ge\n0.001573 0.395692 0.694126 H\n0.701565 0.307447 0.305874 H\n0.692553 0.998427 0.394118 H\n0.604308 0.298435 0.605882 H\n0.893712 0.439999 0.804016 H\n0.635983 0.089695 0.195984 H\n0.910305 0.106288 0.546288 H\n0.560001 0.364017 0.453712 H\n0.851543 0.503727 0.649925 H\n0.853802 0.201618 0.350075 H\n0.798382 0.148457 0.652184 H\n0.496273 0.146198 0.347816 H\n0.844129 0.754892 0.807404 H\n0.947488 0.036726 0.192596 H\n0.963274 0.155871 0.910762 H\n0.245108 0.052512 0.089238 H\n0.025003 0.808411 0.037251 H\n0.771160 0.987752 0.962749 H\n0.012248 0.974997 0.783408 H\n0.191589 0.228840 0.216592 H\n0.046477 0.775819 0.855191 H\n0.920628 0.191287 0.144809 H\n0.808713 0.953523 0.729342 H\n0.224181 0.079372 0.270658 H\n0.884844 0.409971 0.676293 C\n0.733678 0.208551 0.323707 C\n0.791449 0.115156 0.525127 C\n0.590029 0.266322 0.474873 C\n0.977205 0.820394 0.918240 C\n0.902154 0.058966 0.081760 C\n0.941034 0.022795 0.843189 C\n0.179606 0.097846 0.156811 C\n0.485693 0.671512 0.498748 S\n0.172764 0.986946 0.501252 S\n0.013054 0.514307 0.185819 S\n0.328488 0.827236 0.814181 S\n0.750370 0.613189 0.358540 S\n0.254649 0.391830 0.641460 S\n0.608170 0.249630 0.862819 S\n0.386811 0.745351 0.137181 S\n0.318985 0.318985 0.000000 S\n0.681015 0.681015 0.000000 S\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"H",
"C",
"S",
"N"
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"volume_molar": 8.409541852493168,
"formula_full": "Mn1 Ge4 H24 C8 S10 N2",
"formula_reduced": "MnGe4H24C8(S5N)2",
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"energy": -257.84892638,
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"updated_at": "2021-11-28T01:35:11.042000Z",
"spacegroup": 82
},
{
"id": "mp-1173738",
"created_at": "2022-09-04T14:40:52.629029Z",
"structure_string": "Na3 Mg4 Sc1 Si8 O22 F2\n1.0\n5.268176 0.468661 0.875825\n0.728065 8.661720 4.828909\n-0.571440 -0.031165 10.371993\nNa Mg Sc Si O F\n3 4 1 8 22 2\ndirect\n0.499819 0.278117 0.443840 Na\n0.499819 0.726968 0.545306 Na\n0.927616 0.528696 0.000321 Na\n0.000404 0.997898 0.004364 Mg\n0.499934 0.086862 0.826857 Mg\n0.499823 0.910396 0.180172 Mg\n0.000047 0.818135 0.364145 Mg\n0.999925 0.183128 0.634631 Sc\n0.207926 0.118076 0.335885 Si\n0.206889 0.459954 0.660664 Si\n0.285626 0.634152 0.168920 Si\n0.286806 0.801151 0.832912 Si\n0.714113 0.196397 0.169549 Si\n0.712547 0.365654 0.833260 Si\n0.791468 0.546688 0.336696 Si\n0.792003 0.881400 0.659273 Si\n0.068338 0.526464 0.249516 O\n0.197749 0.115648 0.493760 O\n0.068164 0.778399 0.750494 O\n0.200874 0.607731 0.503736 O\n0.273801 0.285554 0.668509 O\n0.216093 0.802167 0.167191 O\n0.291228 0.654610 0.000592 O\n0.432176 0.222857 0.242423 O\n0.214319 0.970500 0.831998 O\n0.271846 0.953286 0.331797 O\n0.430488 0.461797 0.761226 O\n0.571668 0.536493 0.238286 O\n0.705440 0.344215 0.001169 O\n0.724057 0.047236 0.667603 O\n0.784506 0.030346 0.166894 O\n0.573274 0.775192 0.764612 O\n0.785883 0.196782 0.832750 O\n0.726130 0.715516 0.332135 O\n0.799693 0.391333 0.493563 O\n0.930192 0.224684 0.249956 O\n0.795814 0.889054 0.503214 O\n0.930442 0.471561 0.751449 O\n0.293732 0.099656 0.000339 F\n0.709328 0.897247 0.999991 F\n",
"nsites": 40,
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"elements": [
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"Sc",
"Si",
"O",
"F"
],
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"density_atomic": 0.08446572016490607,
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"volume_molar": 7.129686159358748,
"formula_full": "Na3 Mg4 Sc1 Si8 O22 F2",
"formula_reduced": "Na3Mg4ScSi8(O11F)2",
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"energy": -302.72821897,
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"spacegroup": 1
},
{
"id": "mp-693393",
"created_at": "2022-09-04T14:40:52.648028Z",
"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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"Ca",
"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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"updated_at": "2021-11-28T01:34:58.665000Z",
"spacegroup": 1
},
{
"id": "mp-1199714",
"created_at": "2022-09-04T14:40:52.995465Z",
"structure_string": "Hg2 P10 H54 C22 O12 F12\n1.0\n8.941480 0.000000 0.000000\n-3.102552 10.063410 0.000000\n-2.922713 -2.852529 16.287803\nHg P H C O F\n2 10 54 22 12 12\ndirect\n0.552573 0.671523 0.270045 Hg\n0.447427 0.328477 0.729955 Hg\n0.372148 0.732671 0.353020 P\n0.627852 0.267329 0.646980 P\n0.722520 0.838443 0.199457 P\n0.277480 0.161557 0.800543 P\n0.524906 0.425016 0.226578 P\n0.475094 0.574984 0.773422 P\n0.886809 0.778283 0.455455 P\n0.113191 0.221717 0.544545 P\n0.191750 0.684025 0.077329 P\n0.808250 0.315975 0.922671 P\n0.353518 0.920948 0.287592 H\n0.646482 0.079052 0.712408 H\n0.280950 0.922305 0.381449 H\n0.719050 0.077695 0.618551 H\n0.493587 0.973048 0.384982 H\n0.506413 0.026952 0.615018 H\n0.404913 0.619256 0.469709 H\n0.595087 0.380744 0.530291 H\n0.525771 0.793506 0.491553 H\n0.474229 0.206494 0.508447 H\n0.311471 0.746964 0.485204 H\n0.688529 0.253036 0.514796 H\n0.155236 0.521721 0.313379 H\n0.844764 0.478279 0.686621 H\n0.090382 0.659852 0.348625 H\n0.909618 0.340148 0.651375 H\n0.130904 0.639398 0.247184 H\n0.869096 0.360602 0.752816 H\n0.554326 0.747717 0.064398 H\n0.445674 0.252283 0.935602 H\n0.748598 0.858660 0.061284 H\n0.251402 0.141340 0.938716 H\n0.726685 0.690493 0.079788 H\n0.273315 0.309507 0.920212 H\n0.553780 0.977976 0.184860 H\n0.446220 0.022024 0.815140 H\n0.725030 0.052443 0.269570 H\n0.274970 0.947557 0.730430 H\n0.748721 0.058996 0.166019 H\n0.251279 0.941004 0.833981 H\n0.974807 0.925538 0.300370 H\n0.025193 0.074462 0.699630 H\n0.976087 0.796964 0.220560 H\n0.023913 0.203036 0.779440 H\n0.993447 0.963016 0.200091 H\n0.006553 0.036984 0.799909 H\n0.798002 0.458273 0.209678 H\n0.201998 0.541727 0.790322 H\n0.662582 0.293176 0.163149 H\n0.337418 0.706824 0.836851 H\n0.663464 0.434097 0.113393 H\n0.336536 0.565903 0.886607 H\n0.655790 0.391772 0.357999 H\n0.344210 0.608228 0.642001 H\n0.442331 0.324023 0.341997 H\n0.557669 0.675977 0.658003 H\n0.549232 0.235188 0.289201 H\n0.450768 0.764812 0.710799 H\n0.233749 0.320464 0.181911 H\n0.766251 0.679536 0.818089 H\n0.326955 0.355165 0.097877 H\n0.673045 0.644835 0.902123 H\n0.342305 0.215165 0.146276 H\n0.657695 0.784835 0.853724 H\n0.896327 0.710342 0.555650 C\n0.103673 0.289658 0.444350 C\n0.186180 0.824545 0.016313 C\n0.813820 0.175455 0.983687 C\n0.374932 0.905231 0.351376 C\n0.625068 0.094769 0.648624 C\n0.407769 0.721364 0.461082 C\n0.592231 0.278636 0.538918 C\n0.166198 0.627746 0.311097 C\n0.833802 0.372254 0.688903 C\n0.683703 0.777147 0.090176 C\n0.316297 0.222853 0.909824 C\n0.683310 0.998627 0.205943 C\n0.316690 0.001373 0.794057 C\n0.938159 0.885444 0.234317 C\n0.061841 0.114556 0.765683 C\n0.677117 0.401366 0.173172 C\n0.322883 0.598634 0.826828 C\n0.544873 0.335556 0.312631 C\n0.455127 0.664444 0.687369 C\n0.338807 0.319141 0.156677 C\n0.661193 0.680859 0.843323 C\n0.798903 0.654771 0.388184 O\n0.201097 0.345229 0.611816 O\n0.785835 0.871423 0.460016 O\n0.214165 0.128577 0.539984 O\n0.060182 0.843203 0.451530 O\n0.939818 0.156797 0.548470 O\n0.321448 0.754426 0.154961 O\n0.678552 0.245574 0.845039 O\n0.243153 0.584870 0.024753 O\n0.756847 0.415130 0.975247 O\n0.026985 0.634497 0.096919 O\n0.973015 0.365503 0.903081 O\n0.745543 0.641206 0.566489 F\n0.254457 0.358794 0.433511 F\n0.982163 0.622092 0.560414 F\n0.017837 0.377908 0.439586 F\n0.965162 0.809928 0.623551 F\n0.034838 0.190072 0.376449 F\n0.333115 0.886994 0.999339 F\n0.666885 0.113006 0.000661 F\n0.144571 0.924953 0.057722 F\n0.855429 0.075047 0.942278 F\n0.079170 0.781206 0.941928 F\n0.920830 0.218794 0.058072 F\n",
"nsites": 112,
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"elements": [
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],
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"density": 1.6423542429204059,
"density_atomic": 0.07641892750911884,
"volume": 1465.6054939613668,
"volume_molar": 7.880430877914894,
"formula_full": "Hg2 P10 H54 C22 O12 F12",
"formula_reduced": "HgP5H27C11(OF)6",
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"energy": -602.97529848,
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"updated_at": "2021-11-28T01:34:58.721000Z",
"spacegroup": 2
},
{
"id": "mp-776506",
"created_at": "2022-09-04T14:40:52.996485Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.433818 0.000000 0.000000\n-2.020538 7.114042 0.000000\n-1.086446 -1.308714 14.345005\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.856481 0.417012 0.248160 Li\n0.817811 0.248372 0.415864 Li\n0.518862 0.094662 0.915732 Li\n0.481138 0.905338 0.084268 Li\n0.182189 0.751628 0.584136 Li\n0.143519 0.582988 0.751840 Li\n0.000000 0.500000 0.000000 Mn\n0.663126 0.667085 0.667234 Mn\n0.336874 0.332915 0.332766 Mn\n0.000000 0.000000 0.000000 V\n0.664373 0.168358 0.667698 V\n0.335627 0.831642 0.332302 V\n0.806012 0.671271 0.438266 P\n0.864850 0.995139 0.226396 P\n0.475559 0.340086 0.107831 P\n0.524441 0.659914 0.892169 P\n0.135150 0.004861 0.773604 P\n0.193988 0.328729 0.561734 P\n0.944711 0.220007 0.881548 H\n0.718183 0.442675 0.786573 H\n0.386816 0.104834 0.450467 H\n0.613184 0.895166 0.549533 H\n0.281817 0.557325 0.213427 H\n0.055289 0.779993 0.118452 H\n0.867000 0.043900 0.123708 O\n0.944788 0.177326 0.293678 O\n0.951527 0.130808 0.756213 O\n0.908538 0.215218 0.569614 O\n0.901319 0.221287 0.947155 O\n0.767677 0.434772 0.098767 O\n0.728370 0.489515 0.370153 O\n0.803569 0.623118 0.540419 O\n0.767433 0.440990 0.721167 O\n0.374463 0.158526 0.036602 O\n0.475561 0.277716 0.207832 O\n0.440935 0.106215 0.386540 O\n0.686805 0.521131 0.904307 O\n0.620074 0.795559 0.419951 O\n0.421679 0.115996 0.766933 O\n0.578321 0.884004 0.233067 O\n0.379926 0.204441 0.580049 O\n0.313195 0.478869 0.095693 O\n0.559065 0.893785 0.613460 O\n0.524439 0.722284 0.792168 O\n0.625537 0.841474 0.963398 O\n0.232567 0.559010 0.278833 O\n0.196431 0.376882 0.459581 O\n0.271630 0.510485 0.629847 O\n0.232323 0.565228 0.901233 O\n0.098681 0.778713 0.052845 O\n0.091462 0.784782 0.430386 O\n0.048473 0.869192 0.243787 O\n0.055212 0.822674 0.706322 O\n0.133000 0.956100 0.876292 O\n",
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"elements": [
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],
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"density": 3.0878174021541787,
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"volume": 554.5263871629942,
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"chemical_system": "C-Ga-H-N-O-P",
"density": 2.569957693414686,
"density_atomic": 0.07819898634968991,
"volume": 1432.2436290818252,
"volume_molar": 7.701047086557127,
"formula_full": "Ga12 P12 H24 C8 N4 O52",
"formula_reduced": "Ga3P3H6C2NO13",
"formula_anonymous": "AB2C3D3E6F13",
"energy": -734.60088563,
"energy_per_atom": -6.558936478839286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.43288563,
"band_gap": 0.5648999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.065126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.684000Z",
"spacegroup": 14
}
]
}