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{
"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,
"nelements": 6,
"elements": [
"Hg",
"P",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-P",
"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",
"formula_anonymous": "AB5C6D6E11F27",
"energy": -602.97529848,
"energy_per_atom": -5.383708022142857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -589.18729848,
"band_gap": 0.1373000000000002,
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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",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0878174021541787,
"density_atomic": 0.09738039748887109,
"volume": 554.5263871629942,
"volume_molar": 6.1841406641292735,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.04156932,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:02.256000Z",
"spacegroup": 2
},
{
"id": "mp-621924",
"created_at": "2022-09-04T14:40:53.004308Z",
"structure_string": "Ba4 Cd4 Ga4 F28\n1.0\n2.725945 7.068969 0.000000\n-2.725945 7.068969 0.000000\n0.000000 0.426187 15.235580\nBa Cd Ga F\n4 4 4 28\ndirect\n0.773567 0.844577 0.623158 Ba\n0.155423 0.226433 0.876842 Ba\n0.844577 0.773567 0.123158 Ba\n0.226433 0.155423 0.376842 Ba\n0.455702 0.544298 0.750000 Cd\n0.544298 0.455702 0.250000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.133173 0.112178 0.625172 Ga\n0.866827 0.887822 0.374828 Ga\n0.112178 0.133173 0.125172 Ga\n0.887822 0.866827 0.874828 Ga\n0.889497 0.118198 0.346684 F\n0.945581 0.380459 0.222038 F\n0.438986 0.833765 0.549539 F\n0.054419 0.619541 0.777962 F\n0.305012 0.197221 0.092832 F\n0.754229 0.069881 0.980130 F\n0.390992 0.854438 0.200248 F\n0.609008 0.145562 0.799752 F\n0.619541 0.054419 0.277962 F\n0.166235 0.561014 0.950461 F\n0.461102 0.664243 0.371306 F\n0.930119 0.245771 0.519870 F\n0.069881 0.754229 0.480130 F\n0.538898 0.335757 0.628694 F\n0.110503 0.881802 0.653316 F\n0.802779 0.694988 0.407168 F\n0.694988 0.802779 0.907168 F\n0.380459 0.945581 0.722038 F\n0.245771 0.930119 0.019870 F\n0.664243 0.461102 0.871306 F\n0.854438 0.390992 0.700248 F\n0.197221 0.305012 0.592832 F\n0.833765 0.438986 0.049539 F\n0.335757 0.538898 0.128694 F\n0.118198 0.889497 0.846684 F\n0.145562 0.609008 0.299752 F\n0.561014 0.166235 0.450461 F\n0.881802 0.110503 0.153316 F\n",
"nsites": 40,
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"elements": [
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"Cd",
"Ga",
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],
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"density": 5.118201232908284,
"density_atomic": 0.0681236387932127,
"volume": 587.1676955104941,
"volume_molar": 8.840016280222539,
"formula_full": "Ba4 Cd4 Ga4 F28",
"formula_reduced": "BaCdGaF7",
"formula_anonymous": "ABCD7",
"energy": -205.48962308,
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"updated_at": "2021-11-28T01:35:00.577000Z",
"spacegroup": 15
},
{
"id": "mp-730460",
"created_at": "2022-09-04T14:40:53.005098Z",
"structure_string": "Na10 H6 C8 O24\n1.0\n3.510836 0.000000 0.000000\n-0.908571 10.093562 0.000000\n-1.521648 -4.952815 14.847395\nNa H C O\n10 6 8 24\ndirect\n0.214104 0.326677 0.951562 Na\n0.785896 0.673323 0.048438 Na\n0.187974 0.818181 0.900622 Na\n0.812026 0.181819 0.099378 Na\n0.819563 0.281678 0.720131 Na\n0.180437 0.718322 0.279869 Na\n0.572329 0.786371 0.691899 Na\n0.427671 0.213629 0.308101 Na\n0.228202 0.252155 0.522615 Na\n0.771798 0.747845 0.477385 Na\n0.274175 0.530152 0.749258 H\n0.725825 0.469848 0.250742 H\n0.500000 0.500000 0.500000 H\n0.997877 0.045677 0.758677 H\n0.002123 0.954323 0.241323 H\n0.500000 0.000000 0.500000 H\n0.583412 0.524559 0.861946 C\n0.416588 0.475441 0.138054 C\n0.861323 0.531184 0.623095 C\n0.138677 0.468816 0.376905 C\n0.761567 0.062768 0.870804 C\n0.238433 0.937232 0.129196 C\n0.241026 0.004729 0.618602 C\n0.758974 0.995271 0.381398 C\n0.713934 0.445288 0.903389 O\n0.286066 0.554712 0.096611 O\n0.625329 0.657094 0.890905 O\n0.374671 0.342906 0.109095 O\n0.379459 0.459261 0.778760 O\n0.620541 0.540739 0.221240 O\n0.057694 0.616559 0.696644 O\n0.942306 0.383441 0.303356 O\n0.819700 0.398745 0.605272 O\n0.180300 0.601255 0.394728 O\n0.690874 0.587994 0.565782 O\n0.309126 0.412006 0.434218 O\n0.694914 0.147164 0.944363 O\n0.305086 0.852836 0.055637 O\n0.697105 0.930230 0.846283 O\n0.302895 0.069770 0.153717 O\n0.925835 0.122094 0.813305 O\n0.074165 0.877906 0.186695 O\n0.111092 0.938394 0.670473 O\n0.888908 0.061606 0.329527 O\n0.261762 0.137215 0.637503 O\n0.738238 0.862785 0.362497 O\n0.355422 0.928524 0.542322 O\n0.644578 0.071476 0.457678 O\n",
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],
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"formula_full": "Na10 H6 C8 O24",
"formula_reduced": "Na5H3(CO3)4",
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"energy": -317.92289026,
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"updated_at": "2021-11-28T01:34:57.412000Z",
"spacegroup": 2
},
{
"id": "mp-758600",
"created_at": "2022-09-04T14:40:53.218847Z",
"structure_string": "Mn4 O4 F4\n1.0\n4.536206 -0.000008 -0.000002\n-0.000010 5.700465 -0.000003\n-0.000003 -0.000003 5.179164\nMn O F\n4 4 4\ndirect\n0.014381 0.848809 0.723596 Mn\n0.014366 0.151183 0.223589 Mn\n0.514379 0.348808 0.776410 Mn\n0.514371 0.651187 0.276405 Mn\n0.226098 0.115569 0.902739 O\n0.226097 0.884438 0.402733 O\n0.726097 0.384436 0.097262 O\n0.726098 0.615569 0.597263 O\n0.259525 0.382032 0.462919 F\n0.259526 0.617968 0.962921 F\n0.759526 0.117969 0.537082 F\n0.759531 0.882032 0.037081 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
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"density": 4.460455471536943,
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"volume": 133.92532702266692,
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"formula_full": "Mn4 O4 F4",
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"spacegroup": 33
},
{
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