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{
"id": "mp-600211",
"created_at": "2022-09-04T14:48:30.081068Z",
"structure_string": "Mo8 H104 C32 N8 O20 F24\n1.0\n11.005946 0.000000 0.000000\n0.000000 12.140280 0.000000\n0.000000 0.000000 14.092098\nMo H C N O F\n8 104 32 8 20 24\ndirect\n0.453995 0.253764 0.782867 Mo\n0.046005 0.753764 0.782867 Mo\n0.073799 0.245463 0.718241 Mo\n0.573799 0.245463 0.281759 Mo\n0.926201 0.745463 0.281759 Mo\n0.953995 0.253764 0.217133 Mo\n0.426201 0.745463 0.718241 Mo\n0.546005 0.753764 0.217133 Mo\n0.911486 0.116968 0.526636 H\n0.144253 0.049566 0.340076 H\n0.626136 0.485359 0.261474 H\n0.278894 0.370799 0.146716 H\n0.379643 0.120364 0.069243 H\n0.386399 0.515597 0.936349 H\n0.785406 0.388283 0.444746 H\n0.627900 0.476276 0.064164 H\n0.891983 0.621142 0.973865 H\n0.237728 0.615589 0.157634 H\n0.625111 0.368944 0.555867 H\n0.395568 0.475691 0.149614 H\n0.897293 0.009822 0.438368 H\n0.113601 0.015597 0.936349 H\n0.614230 0.382621 0.964702 H\n0.221106 0.870799 0.146716 H\n0.372100 0.976276 0.935836 H\n0.097710 0.472520 0.355430 H\n0.608249 0.875503 0.944882 H\n0.730868 0.386043 0.651759 H\n0.266170 0.865049 0.950542 H\n0.895568 0.475691 0.850386 H\n0.898178 0.414606 0.534238 H\n0.877148 0.010338 0.845713 H\n0.391751 0.375503 0.055118 H\n0.351734 0.648461 0.434856 H\n0.727448 0.120357 0.061260 H\n0.127176 0.012436 0.560711 H\n0.203190 0.626425 0.563560 H\n0.122852 0.510338 0.154287 H\n0.851734 0.648461 0.565144 H\n0.269132 0.886043 0.348241 H\n0.766170 0.865049 0.049458 H\n0.622852 0.510338 0.845713 H\n0.233830 0.365049 0.950542 H\n0.402290 0.972520 0.355430 H\n0.126136 0.485359 0.738526 H\n0.613601 0.015597 0.063651 H\n0.714594 0.888283 0.444746 H\n0.108249 0.875503 0.055118 H\n0.588514 0.616968 0.526636 H\n0.648266 0.148461 0.565144 H\n0.873864 0.985359 0.261474 H\n0.373864 0.985359 0.738526 H\n0.620357 0.620364 0.930757 H\n0.597710 0.472520 0.644570 H\n0.737728 0.615589 0.842366 H\n0.885770 0.882621 0.964702 H\n0.902290 0.972520 0.644570 H\n0.377148 0.010338 0.154287 H\n0.355747 0.549566 0.340076 H\n0.252950 0.418118 0.754545 H\n0.285406 0.388283 0.555254 H\n0.385770 0.882621 0.035298 H\n0.120357 0.620364 0.069243 H\n0.102707 0.509822 0.561632 H\n0.747050 0.918118 0.245455 H\n0.127900 0.476276 0.935836 H\n0.230868 0.386043 0.348241 H\n0.104432 0.975691 0.149614 H\n0.148266 0.148461 0.434856 H\n0.627176 0.012436 0.439289 H\n0.273550 0.139756 0.353795 H\n0.601822 0.914606 0.534238 H\n0.773550 0.139756 0.646205 H\n0.101822 0.914606 0.465762 H\n0.125111 0.368944 0.444133 H\n0.272552 0.620357 0.938740 H\n0.398178 0.414606 0.465762 H\n0.088514 0.616968 0.473364 H\n0.604432 0.975691 0.850386 H\n0.226450 0.639756 0.353795 H\n0.726450 0.639756 0.646205 H\n0.874889 0.868944 0.555867 H\n0.397293 0.009822 0.561632 H\n0.855747 0.549566 0.659924 H\n0.602707 0.509822 0.438368 H\n0.108017 0.121142 0.026135 H\n0.703190 0.626425 0.436440 H\n0.374889 0.868944 0.444133 H\n0.752950 0.418118 0.245455 H\n0.733830 0.365049 0.049458 H\n0.772552 0.620357 0.061260 H\n0.872100 0.976276 0.064164 H\n0.762272 0.115589 0.842366 H\n0.247050 0.918118 0.754545 H\n0.796810 0.126425 0.436440 H\n0.296810 0.126425 0.563560 H\n0.886399 0.515597 0.063651 H\n0.644253 0.049566 0.659924 H\n0.372824 0.512436 0.560711 H\n0.608017 0.121142 0.973865 H\n0.227448 0.120357 0.938740 H\n0.411486 0.116968 0.473364 H\n0.214594 0.888283 0.555254 H\n0.891751 0.375503 0.944882 H\n0.721106 0.870799 0.853284 H\n0.262272 0.115589 0.157634 H\n0.872824 0.512436 0.439289 H\n0.114230 0.382621 0.035298 H\n0.879643 0.120364 0.930757 H\n0.769132 0.886043 0.651759 H\n0.391983 0.621142 0.026135 H\n0.778894 0.370799 0.853284 H\n0.167460 0.428272 0.395860 C\n0.832531 0.569471 0.017510 C\n0.151147 0.570380 0.518394 C\n0.667469 0.069471 0.017510 C\n0.830891 0.451881 0.486737 C\n0.162713 0.924830 0.104327 C\n0.297397 0.592982 0.390695 C\n0.178740 0.566288 0.111557 C\n0.167469 0.069471 0.982490 C\n0.169109 0.951881 0.513263 C\n0.332540 0.928272 0.395860 C\n0.323350 0.925227 0.987219 C\n0.702603 0.092982 0.609305 C\n0.832540 0.928272 0.604140 C\n0.678740 0.566288 0.888443 C\n0.651147 0.570380 0.481606 C\n0.848853 0.070380 0.481606 C\n0.321260 0.066288 0.111557 C\n0.332531 0.569471 0.982490 C\n0.823350 0.925227 0.012781 C\n0.662713 0.924830 0.895673 C\n0.669109 0.951881 0.486737 C\n0.330891 0.451881 0.513263 C\n0.202603 0.092982 0.390695 C\n0.348853 0.070380 0.518394 C\n0.337287 0.424830 0.104327 C\n0.676650 0.425227 0.012781 C\n0.176650 0.425227 0.987219 C\n0.797397 0.592982 0.609305 C\n0.837287 0.424830 0.895673 C\n0.667460 0.428272 0.604140 C\n0.821260 0.066288 0.888443 C\n0.743483 0.998017 0.953621 N\n0.256517 0.498017 0.046379 N\n0.737174 0.510264 0.545763 N\n0.243483 0.998017 0.046379 N\n0.262826 0.010264 0.454237 N\n0.762826 0.010264 0.545763 N\n0.237174 0.510264 0.454237 N\n0.756517 0.498017 0.953621 N\n0.971145 0.609493 0.291788 O\n0.391759 0.769226 0.197495 O\n0.442392 0.318592 0.307132 O\n0.557608 0.818592 0.692868 O\n0.102481 0.887623 0.797335 O\n0.830005 0.914682 0.273139 O\n0.528855 0.109493 0.291788 O\n0.108241 0.269226 0.197495 O\n0.471145 0.609493 0.708212 O\n0.608241 0.269226 0.802505 O\n0.057608 0.818592 0.307132 O\n0.330005 0.914682 0.726861 O\n0.897519 0.387623 0.202665 O\n0.602481 0.887623 0.202665 O\n0.942392 0.318592 0.692868 O\n0.891759 0.769226 0.802505 O\n0.669995 0.414682 0.273139 O\n0.397519 0.387623 0.797335 O\n0.169995 0.414682 0.726861 O\n0.028855 0.109493 0.708212 O\n0.142948 0.254171 0.590341 F\n0.242177 0.708417 0.753908 F\n0.062028 0.257199 0.855581 F\n0.038335 0.586062 0.762376 F\n0.089860 0.707858 0.911660 F\n0.757823 0.208417 0.246092 F\n0.857052 0.754171 0.409659 F\n0.461665 0.086062 0.762376 F\n0.742177 0.708417 0.246092 F\n0.457148 0.255744 0.645530 F\n0.589860 0.707858 0.088340 F\n0.910140 0.207858 0.088340 F\n0.437972 0.757199 0.855581 F\n0.257823 0.208417 0.753908 F\n0.357052 0.754171 0.590341 F\n0.642948 0.254171 0.409659 F\n0.961665 0.086062 0.237624 F\n0.957148 0.255744 0.354470 F\n0.410140 0.207858 0.911660 F\n0.542852 0.755744 0.354470 F\n0.562028 0.257199 0.144419 F\n0.937972 0.757199 0.144419 F\n0.538335 0.586062 0.237624 F\n0.042852 0.755744 0.645530 F\n",
"nsites": 196,
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"elements": [
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"density": 1.8913947515491305,
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"volume": 1882.9194242460471,
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"formula_full": "Mo8 H104 C32 N8 O20 F24",
"formula_reduced": "Mo2H26C8N2O5F6",
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"energy": -1111.35157296,
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"updated_at": "2021-11-28T01:39:44.549000Z",
"spacegroup": 29
},
{
"id": "mp-1097595",
"created_at": "2022-09-04T14:48:30.086536Z",
"structure_string": "Be1 In1 Pt2\n1.0\n-4.625114 5.609464 7.918690\n4.625114 -5.609464 7.918690\n4.625114 5.609464 -7.918690\nBe In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 In\n0.000000 0.221177 0.221177 Pt\n0.000000 0.778823 0.778823 Pt\n",
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"formula_full": "Be1 In1 Pt2",
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"spacegroup": 71
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{
"id": "mp-1022698",
"created_at": "2022-09-04T14:48:30.097000Z",
"structure_string": "Mg12 Zr2 Fe2\n1.0\n4.869875 0.000000 0.000000\n0.000000 6.141597 0.000000\n0.000000 0.000000 11.148528\nMg Zr Fe\n12 2 2\ndirect\n0.000000 0.258256 0.075074 Mg\n0.000000 0.741744 0.075074 Mg\n0.000000 0.000000 0.332919 Mg\n0.500000 0.744471 0.421141 Mg\n0.500000 0.255529 0.421141 Mg\n0.500000 0.000000 0.172512 Mg\n0.000000 0.758256 0.575074 Mg\n0.000000 0.241744 0.575074 Mg\n0.000000 0.500000 0.832919 Mg\n0.500000 0.244471 0.921141 Mg\n0.500000 0.755529 0.921141 Mg\n0.500000 0.500000 0.672512 Mg\n0.000000 0.500000 0.310835 Zr\n0.000000 0.000000 0.810835 Zr\n0.500000 0.500000 0.191304 Fe\n0.500000 0.000000 0.691304 Fe\n",
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"formula_full": "Mg12 Zr2 Fe2",
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{
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"structure_string": "Sr2 Sm2 Co2 O8\n1.0\n2.687401 -6.226018 0.000000\n2.687401 6.226018 0.000000\n0.000000 0.000000 5.398876\nSr Sm Co O\n2 2 2 8\ndirect\n0.895579 0.104421 0.250000 Sr\n0.104421 0.895579 0.750000 Sr\n0.386143 0.613857 0.750000 Sm\n0.613857 0.386143 0.250000 Sm\n0.249609 0.750391 0.250000 Co\n0.750391 0.249609 0.750000 Co\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.571335 0.428665 0.750000 O\n0.089248 0.910752 0.250000 O\n0.428665 0.571335 0.250000 O\n0.910752 0.089248 0.750000 O\n",
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{
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"formula_full": "Zr2 Tc1 Ag1",
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"energy": -18.18206003,
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{
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"structure_string": "Cs4 Mn2 Se4\n1.0\n-3.420693 3.819557 7.234730\n3.420693 -3.819557 7.234730\n3.420693 3.819557 -7.234730\nCs Mn Se\n4 2 4\ndirect\n0.516390 0.852602 0.663788 Cs\n0.483610 0.147398 0.336212 Cs\n0.811185 0.647398 0.163788 Cs\n0.188815 0.352602 0.836212 Cs\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.080782 0.903854 0.176928 Se\n0.726926 0.403854 0.323072 Se\n0.919218 0.096146 0.823072 Se\n0.273075 0.596146 0.676928 Se\n",
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"formula_full": "Cs4 Mn2 Se4",
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{
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"structure_string": "Li8 V4 O8 F4\n1.0\n3.032216 0.000000 0.000000\n0.000000 7.371425 0.000000\n0.000000 0.279396 10.335608\nLi V O F\n8 4 8 4\ndirect\n0.500000 0.872773 0.677154 Li\n0.500000 0.842369 0.171499 Li\n0.500000 0.159092 0.334564 Li\n0.500000 0.128199 0.812254 Li\n0.000000 0.841792 0.420148 Li\n0.000000 0.880164 0.915012 Li\n0.000000 0.156665 0.086272 Li\n0.000000 0.134404 0.591825 Li\n0.500000 0.499419 0.007153 V\n0.500000 0.498033 0.496368 V\n0.000000 0.500737 0.251029 V\n0.000000 0.481507 0.740110 V\n0.500000 0.345206 0.666041 O\n0.500000 0.346878 0.169428 O\n0.500000 0.652084 0.331282 O\n0.000000 0.347746 0.414775 O\n0.000000 0.370107 0.919050 O\n0.000000 0.655429 0.083254 O\n0.000000 0.640102 0.581106 O\n0.000000 0.996188 0.751409 O\n0.500000 0.651724 0.828127 F\n0.500000 0.002961 0.010503 F\n0.500000 0.996842 0.491008 F\n0.000000 0.999579 0.250627 F\n",
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{
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{
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}