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{
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{
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{
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"structure_string": "Sm1 Co12 B6\n1.0\n3.677241 -4.706491 0.000000\n3.677241 4.706491 0.000000\n-2.346584 0.000000 5.492423\nSm Co B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.132701 0.867299 0.500000 Co\n0.500000 0.132701 0.867299 Co\n0.867299 0.500000 0.132701 Co\n0.500000 0.867299 0.132701 Co\n0.132701 0.500000 0.867299 Co\n0.867299 0.132701 0.500000 Co\n0.542538 0.813628 0.542538 Co\n0.542538 0.542538 0.813628 Co\n0.813628 0.542538 0.542538 Co\n0.457462 0.186372 0.457462 Co\n0.457462 0.457462 0.186372 Co\n0.186372 0.457462 0.457462 Co\n0.767474 0.324860 0.767474 B\n0.767474 0.767474 0.324860 B\n0.324860 0.767474 0.767474 B\n0.232526 0.675140 0.232527 B\n0.232526 0.232527 0.675140 B\n0.675140 0.232527 0.232527 B\n",
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"formula_full": "Sm1 Co12 B6",
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},
{
"id": "mp-560670",
"created_at": "2022-09-04T14:45:01.377683Z",
"structure_string": "Mg4 Se4 O16\n1.0\n5.009419 0.000000 0.000000\n0.000000 6.886324 0.000000\n0.000000 0.000000 9.130439\nMg Se O\n4 4 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.472573 0.250000 0.819214 Se\n0.027427 0.250000 0.319214 Se\n0.527427 0.750000 0.180786 Se\n0.972573 0.750000 0.680786 Se\n0.709627 0.250000 0.378497 O\n0.824319 0.951797 0.625346 O\n0.554880 0.750000 0.366221 O\n0.324319 0.048203 0.874654 O\n0.675681 0.548203 0.125346 O\n0.945120 0.750000 0.866221 O\n0.445120 0.250000 0.633779 O\n0.675681 0.951797 0.125346 O\n0.290373 0.750000 0.621503 O\n0.824319 0.548203 0.625346 O\n0.790373 0.250000 0.878497 O\n0.054880 0.250000 0.133779 O\n0.324319 0.451797 0.874654 O\n0.209627 0.750000 0.121503 O\n0.175681 0.048203 0.374654 O\n0.175681 0.451797 0.374654 O\n",
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"formula_full": "Mg4 Se4 O16",
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},
{
"id": "mp-570483",
"created_at": "2022-09-04T14:45:01.412122Z",
"structure_string": "V10 Si6\n1.0\n3.562466 -6.170372 0.000000\n3.562466 6.170372 0.000000\n0.000000 0.000000 4.843436\nV Si\n10 6\ndirect\n0.754534 0.754534 0.250000 V\n0.000000 0.245466 0.250000 V\n0.754534 0.000000 0.750000 V\n0.333333 0.666667 0.500000 V\n0.245466 0.000000 0.250000 V\n0.666667 0.333333 0.500000 V\n0.000000 0.754534 0.750000 V\n0.333333 0.666667 0.000000 V\n0.245466 0.245466 0.750000 V\n0.666667 0.333333 0.000000 V\n0.605246 0.605246 0.750000 Si\n0.394754 0.000000 0.750000 Si\n0.605246 0.000000 0.250000 Si\n0.000000 0.394754 0.750000 Si\n0.394754 0.394754 0.250000 Si\n0.000000 0.605246 0.250000 Si\n",
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"density": 5.286728797762323,
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"volume": 212.9343061475903,
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"formula_full": "V10 Si6",
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"formula_anonymous": "A3B5",
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{
"id": "mp-24103",
"created_at": "2022-09-04T14:45:06.848251Z",
"structure_string": "Cu2 H24 Br8 N4 O4\n1.0\n8.109890 0.000000 0.000000\n0.000000 8.109890 0.000000\n0.000000 0.000000 8.295630\nCu H Br N O\n2 24 8 4 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.929655 0.929655 0.693766 H\n0.070345 0.070345 0.693766 H\n0.929655 0.929655 0.306234 H\n0.429655 0.570345 0.193766 H\n0.570345 0.429655 0.193766 H\n0.570345 0.429655 0.806234 H\n0.429655 0.570345 0.806234 H\n0.070345 0.070345 0.306234 H\n0.071201 0.423226 0.321877 H\n0.928799 0.576774 0.321877 H\n0.423226 0.071201 0.678123 H\n0.923226 0.428799 0.821877 H\n0.076774 0.571201 0.821877 H\n0.428799 0.923226 0.178123 H\n0.571201 0.076774 0.178123 H\n0.576774 0.928799 0.678123 H\n0.928799 0.576774 0.678123 H\n0.071201 0.423226 0.678123 H\n0.423226 0.071201 0.321877 H\n0.428799 0.923226 0.821877 H\n0.571201 0.076774 0.821877 H\n0.923226 0.428799 0.178123 H\n0.076774 0.571201 0.178123 H\n0.576774 0.928799 0.321877 H\n0.214926 0.214926 0.500000 Br\n0.714926 0.285074 0.000000 Br\n0.788314 0.788314 0.000000 Br\n0.711686 0.288314 0.500000 Br\n0.288314 0.711686 0.500000 Br\n0.211686 0.211686 0.000000 Br\n0.285074 0.714926 0.000000 Br\n0.785074 0.785074 0.500000 Br\n0.000000 0.500000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.500000 0.000000 0.250000 N\n0.000000 0.000000 0.762929 O\n0.500000 0.500000 0.262929 O\n0.500000 0.500000 0.737071 O\n0.000000 0.000000 0.237071 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 2.7712029317028484,
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"volume": 545.6062049603311,
"volume_molar": 7.823136585239343,
"formula_full": "Cu2 H24 Br8 N4 O4",
"formula_reduced": "CuH12Br4(NO)2",
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"spacegroup": 136
},
{
"id": "mp-1203058",
"created_at": "2022-09-04T14:45:07.577114Z",
"structure_string": "H24 C4 N8 O8\n1.0\n-3.892247 4.839054 5.015295\n3.892247 -4.839054 5.015295\n3.892247 4.839054 -5.015295\nH C N O\n24 4 8 8\ndirect\n0.076647 0.108081 0.297055 H\n0.923353 0.220408 0.031434 H\n0.188974 0.391919 0.468566 H\n0.811026 0.279592 0.202945 H\n0.923353 0.891919 0.702945 H\n0.076647 0.779592 0.968566 H\n0.811026 0.608081 0.531434 H\n0.188974 0.720408 0.797055 H\n0.191306 0.259215 0.577699 H\n0.808694 0.386393 0.067908 H\n0.318484 0.240785 0.432092 H\n0.681516 0.113607 0.922301 H\n0.808694 0.740785 0.422301 H\n0.191306 0.613607 0.932092 H\n0.681516 0.759215 0.567908 H\n0.318484 0.886393 0.077699 H\n0.478639 0.568624 0.910015 H\n0.521361 0.431376 0.089985 H\n0.341391 0.931376 0.410015 H\n0.658609 0.068624 0.589985 H\n0.107117 0.770903 0.336214 H\n0.892883 0.229097 0.663786 H\n0.565311 0.729097 0.836214 H\n0.434689 0.270903 0.163786 H\n0.775673 0.725909 0.049764 C\n0.224327 0.274091 0.950236 C\n0.323855 0.774091 0.549764 C\n0.676145 0.225909 0.450236 C\n0.193184 0.250000 0.443184 N\n0.806816 0.250000 0.056816 N\n0.806816 0.750000 0.556816 N\n0.193184 0.750000 0.943184 N\n0.591332 0.669563 0.921768 N\n0.408668 0.330437 0.078232 N\n0.252205 0.830437 0.421768 N\n0.747795 0.169563 0.578231 N\n0.909826 0.853895 0.055932 O\n0.090174 0.146105 0.944068 O\n0.202037 0.646105 0.555932 O\n0.797963 0.353895 0.444068 O\n0.805792 0.648760 0.157032 O\n0.194208 0.351240 0.842968 O\n0.508273 0.851240 0.657032 O\n0.491727 0.148760 0.342968 O\n",
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},
{
"id": "mp-1192881",
"created_at": "2022-09-04T14:45:07.313333Z",
"structure_string": "Ba6 P4 Se8 O8\n1.0\n6.909751 0.000000 0.000000\n1.142031 7.148730 0.000000\n2.506547 1.352085 12.588345\nBa P Se O\n6 4 8 8\ndirect\n0.648261 0.682364 0.375073 Ba\n0.351739 0.317636 0.624927 Ba\n0.954486 0.815939 0.649108 Ba\n0.045514 0.184061 0.350892 Ba\n0.294112 0.732243 0.111168 Ba\n0.705888 0.267757 0.888832 Ba\n0.140720 0.694832 0.385284 P\n0.859280 0.305168 0.614716 P\n0.391417 0.803661 0.809370 P\n0.608583 0.196339 0.190630 P\n0.657996 0.764132 0.887811 Se\n0.342004 0.235868 0.112189 Se\n0.541474 0.164461 0.367093 Se\n0.458526 0.835539 0.632907 Se\n0.759128 0.450029 0.138806 Se\n0.240872 0.549971 0.861194 Se\n0.794922 0.940761 0.131449 Se\n0.205078 0.059239 0.868551 Se\n0.069431 0.560361 0.320024 O\n0.930569 0.439639 0.679976 O\n0.954809 0.825821 0.437343 O\n0.045191 0.174179 0.562657 O\n0.256857 0.592965 0.472534 O\n0.743143 0.407035 0.527466 O\n0.280707 0.820440 0.305269 O\n0.719293 0.179560 0.694731 O\n",
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],
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"formula_full": "Ba6 P4 Se8 O8",
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{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
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],
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"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
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"updated_at": "2021-11-28T01:36:51.727000Z",
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},
{
"id": "mp-624474",
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"structure_string": "Ru4 S16 Cl48\n1.0\n12.561638 0.000000 0.000000\n0.000000 11.302983 0.000000\n0.000000 5.223121 15.670223\nRu S Cl\n4 16 48\ndirect\n0.276895 0.298900 0.796785 Ru\n0.776895 0.701100 0.703215 Ru\n0.223105 0.298900 0.296785 Ru\n0.723105 0.701100 0.203215 Ru\n0.776085 0.497405 0.219088 S\n0.581197 0.981199 0.019900 S\n0.276085 0.502595 0.280912 S\n0.918803 0.981199 0.519900 S\n0.418803 0.018801 0.980100 S\n0.081197 0.018801 0.480100 S\n0.066682 0.345954 0.227912 S\n0.433318 0.345954 0.727912 S\n0.223915 0.502595 0.780912 S\n0.309122 0.297769 0.178783 S\n0.809122 0.702231 0.321217 S\n0.723915 0.497405 0.719088 S\n0.566682 0.654046 0.272088 S\n0.933318 0.654046 0.772088 S\n0.690878 0.702231 0.821217 S\n0.190878 0.297769 0.678783 S\n0.824430 0.367788 0.801687 Cl\n0.102126 0.289365 0.412944 Cl\n0.095031 0.455629 0.628159 Cl\n0.755503 0.453644 0.610457 Cl\n0.255503 0.546356 0.889543 Cl\n0.706528 0.921467 0.158511 Cl\n0.063044 0.000799 0.077850 Cl\n0.119261 0.840081 0.493601 Cl\n0.397874 0.289365 0.912944 Cl\n0.572022 0.838596 0.795750 Cl\n0.706350 0.969682 0.378979 Cl\n0.382155 0.291453 0.379280 Cl\n0.175570 0.632212 0.198313 Cl\n0.882155 0.708547 0.120720 Cl\n0.904969 0.544371 0.371841 Cl\n0.964515 0.192084 0.244977 Cl\n0.619261 0.159919 0.006399 Cl\n0.404969 0.455629 0.128159 Cl\n0.617845 0.708547 0.620720 Cl\n0.072022 0.161404 0.704250 Cl\n0.244497 0.546356 0.389543 Cl\n0.793472 0.921467 0.658511 Cl\n0.793650 0.969682 0.878979 Cl\n0.880739 0.159919 0.506399 Cl\n0.427978 0.161404 0.204250 Cl\n0.380739 0.840081 0.993601 Cl\n0.293472 0.078533 0.841489 Cl\n0.582456 0.603700 0.403720 Cl\n0.464515 0.807916 0.255023 Cl\n0.535485 0.192084 0.744977 Cl\n0.675570 0.367788 0.301687 Cl\n0.936956 0.999201 0.922150 Cl\n0.595031 0.544371 0.871841 Cl\n0.035485 0.807916 0.755023 Cl\n0.206350 0.030318 0.121021 Cl\n0.324430 0.632212 0.698313 Cl\n0.206528 0.078533 0.341489 Cl\n0.417544 0.396300 0.596280 Cl\n0.744497 0.453644 0.110457 Cl\n0.897874 0.710635 0.587056 Cl\n0.563044 0.999201 0.422150 Cl\n0.602126 0.710635 0.087056 Cl\n0.917544 0.603700 0.903720 Cl\n0.293650 0.030318 0.621021 Cl\n0.927978 0.838596 0.295750 Cl\n0.436956 0.000799 0.577850 Cl\n0.082456 0.396300 0.096280 Cl\n0.117845 0.291453 0.879280 Cl\n",
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{
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],
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],
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]
}