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{
"id": "mp-1202482",
"created_at": "2022-09-04T14:48:16.529339Z",
"structure_string": "Cd12 H72 S16 N8 O84\n1.0\n0.000000 10.249130 0.000000\n-0.109561 0.000000 10.144997\n19.389085 0.000000 -4.361386\nCd H S N O\n12 72 16 8 84\ndirect\n0.134844 0.946845 0.342712 Cd\n0.634844 0.553155 0.657288 Cd\n0.865156 0.053155 0.657288 Cd\n0.365156 0.446845 0.342712 Cd\n0.847225 0.673062 0.324403 Cd\n0.347225 0.826938 0.675597 Cd\n0.152775 0.326938 0.675597 Cd\n0.652775 0.173062 0.324403 Cd\n0.782711 0.944902 0.059135 Cd\n0.282711 0.555098 0.940865 Cd\n0.217289 0.055098 0.940865 Cd\n0.717289 0.444902 0.059135 Cd\n0.491173 0.795720 0.202312 H\n0.991173 0.704280 0.797688 H\n0.508827 0.204280 0.797688 H\n0.008827 0.295720 0.202312 H\n0.411124 0.718600 0.257026 H\n0.911124 0.781400 0.742974 H\n0.588876 0.281400 0.742974 H\n0.088876 0.218600 0.257026 H\n0.575686 0.724176 0.258152 H\n0.075686 0.775824 0.741848 H\n0.424314 0.275824 0.741848 H\n0.924314 0.224176 0.258152 H\n0.484493 0.865746 0.288741 H\n0.984493 0.634254 0.711259 H\n0.515507 0.134254 0.711259 H\n0.015507 0.365746 0.288741 H\n0.353790 0.313260 0.073760 H\n0.853790 0.186740 0.926240 H\n0.646210 0.686740 0.926240 H\n0.146210 0.813260 0.073760 H\n0.297484 0.272491 0.147476 H\n0.797484 0.227509 0.852524 H\n0.702516 0.727509 0.852524 H\n0.202516 0.772491 0.147476 H\n0.426258 0.374403 0.152406 H\n0.926258 0.125597 0.847594 H\n0.573742 0.625597 0.847594 H\n0.073742 0.874403 0.152406 H\n0.281321 0.433729 0.135649 H\n0.781321 0.066271 0.864351 H\n0.718679 0.566271 0.864351 H\n0.218679 0.933729 0.135649 H\n0.239358 0.943825 0.474773 H\n0.739358 0.556175 0.525227 H\n0.760642 0.056175 0.525227 H\n0.260642 0.443825 0.474773 H\n0.305893 0.066299 0.452557 H\n0.805893 0.433701 0.547443 H\n0.694107 0.933701 0.547443 H\n0.194107 0.566299 0.452557 H\n0.912883 0.919691 0.421248 H\n0.412883 0.580309 0.578752 H\n0.087117 0.080309 0.578752 H\n0.587117 0.419691 0.421248 H\n0.005642 0.799209 0.437496 H\n0.505642 0.700791 0.562504 H\n0.994358 0.200791 0.562504 H\n0.494358 0.299209 0.437496 H\n0.877401 0.437070 0.389064 H\n0.377401 0.062930 0.610936 H\n0.122599 0.562930 0.610936 H\n0.622599 0.937070 0.389064 H\n0.978192 0.551284 0.421848 H\n0.478192 0.948716 0.578152 H\n0.021808 0.448716 0.578152 H\n0.521808 0.051284 0.421848 H\n0.574471 0.058139 0.153483 H\n0.074471 0.441861 0.846517 H\n0.425529 0.941861 0.846517 H\n0.925529 0.558139 0.153483 H\n0.640488 0.181439 0.131591 H\n0.140488 0.318561 0.868409 H\n0.359512 0.818561 0.868409 H\n0.859512 0.681439 0.131591 H\n0.606547 0.951038 0.944463 H\n0.106547 0.548962 0.055537 H\n0.393453 0.048962 0.055537 H\n0.893453 0.451038 0.944463 H\n0.644981 0.100903 0.977473 H\n0.144981 0.399097 0.022527 H\n0.355019 0.899097 0.022527 H\n0.855019 0.600903 0.977473 H\n0.340213 0.111836 0.253273 S\n0.840213 0.388164 0.746727 S\n0.659787 0.888164 0.746727 S\n0.159787 0.611836 0.253273 S\n0.855435 0.931884 0.232156 S\n0.355435 0.568116 0.767844 S\n0.144565 0.068116 0.767844 S\n0.644565 0.431884 0.232156 S\n0.587560 0.688861 0.438572 S\n0.087560 0.811139 0.561428 S\n0.412440 0.311139 0.561428 S\n0.912440 0.188861 0.438572 S\n0.525556 0.720839 0.059835 S\n0.025556 0.779161 0.940165 S\n0.474444 0.279161 0.940165 S\n0.974444 0.220839 0.059835 S\n0.491478 0.776011 0.252115 N\n0.991478 0.723989 0.747885 N\n0.508522 0.223989 0.747885 N\n0.008522 0.276011 0.252115 N\n0.339342 0.347889 0.126606 N\n0.839341 0.152111 0.873394 N\n0.660659 0.652111 0.873394 N\n0.160659 0.847889 0.126606 N\n0.486059 0.111230 0.244689 O\n0.986059 0.388770 0.755311 O\n0.513941 0.888770 0.755311 O\n0.013941 0.611230 0.244689 O\n0.298414 0.226524 0.310899 O\n0.798414 0.273476 0.689101 O\n0.701586 0.773476 0.689101 O\n0.201586 0.726524 0.310899 O\n0.277110 0.122063 0.187518 O\n0.777110 0.377937 0.812482 O\n0.722890 0.877937 0.812482 O\n0.222890 0.622063 0.187518 O\n0.300017 0.982872 0.271578 O\n0.800017 0.517128 0.728422 O\n0.699983 0.017128 0.728422 O\n0.199984 0.482872 0.271578 O\n0.998031 0.944299 0.247919 O\n0.498031 0.555701 0.752081 O\n0.001969 0.055701 0.752081 O\n0.501969 0.444299 0.247919 O\n0.797485 0.070303 0.241936 O\n0.297485 0.429697 0.758064 O\n0.202515 0.929697 0.758064 O\n0.702515 0.570303 0.241936 O\n0.841220 0.859906 0.157481 O\n0.341220 0.640094 0.842519 O\n0.158780 0.140094 0.842519 O\n0.658780 0.359906 0.157481 O\n0.786563 0.857020 0.277340 O\n0.286563 0.642980 0.722660 O\n0.213437 0.142980 0.722660 O\n0.713437 0.357020 0.277340 O\n0.670964 0.761435 0.396666 O\n0.170964 0.738565 0.603334 O\n0.329036 0.238565 0.603334 O\n0.829036 0.261435 0.396666 O\n0.563737 0.783383 0.507463 O\n0.063737 0.716617 0.492537 O\n0.436263 0.216617 0.492537 O\n0.936263 0.283383 0.507463 O\n0.659029 0.566319 0.449742 O\n0.159029 0.933681 0.550258 O\n0.340971 0.433681 0.550258 O\n0.840971 0.066319 0.449742 O\n0.462374 0.647584 0.402590 O\n0.962374 0.852416 0.597410 O\n0.537626 0.352416 0.597410 O\n0.037626 0.147584 0.402590 O\n0.649576 0.753495 0.026255 O\n0.149576 0.746505 0.973745 O\n0.350424 0.246505 0.973745 O\n0.850424 0.253495 0.026255 O\n0.417123 0.718744 0.008521 O\n0.917123 0.781256 0.991479 O\n0.582877 0.281256 0.991479 O\n0.082877 0.218744 0.008521 O\n0.539616 0.585913 0.076991 O\n0.039616 0.914087 0.923009 O\n0.460384 0.414087 0.923009 O\n0.960384 0.085913 0.076991 O\n0.495963 0.826591 0.122615 O\n0.995963 0.673409 0.877385 O\n0.504037 0.173409 0.877385 O\n0.004037 0.326591 0.122615 O\n0.278541 0.972025 0.434455 O\n0.778541 0.527975 0.565545 O\n0.721459 0.027975 0.565545 O\n0.221459 0.472025 0.434455 O\n0.969214 0.839733 0.399443 O\n0.469214 0.660267 0.600557 O\n0.030786 0.160267 0.600557 O\n0.530786 0.339733 0.399443 O\n0.931363 0.511321 0.379012 O\n0.431363 0.988679 0.620988 O\n0.068637 0.488679 0.620988 O\n0.568637 0.011321 0.379012 O\n0.615271 0.085177 0.113838 O\n0.115271 0.414823 0.886162 O\n0.384729 0.914823 0.886162 O\n0.884729 0.585177 0.113838 O\n0.680218 0.007485 0.964778 O\n0.180218 0.492515 0.035222 O\n0.319782 0.992515 0.035222 O\n0.819782 0.507485 0.964778 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
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"H",
"S",
"N",
"O"
],
"chemical_system": "Cd-H-N-O-S",
"density": 2.7994898867043827,
"density_atomic": 0.09546875973805191,
"volume": 2011.1290910954685,
"volume_molar": 6.3079700380769665,
"formula_full": "Cd12 H72 S16 N8 O84",
"formula_reduced": "Cd3H18S4N2O21",
"formula_anonymous": "A2B3C4D18E21",
"energy": -1076.64586384,
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"updated_at": "2021-11-28T01:40:04.386000Z",
"spacegroup": 14
},
{
"id": "mp-1217061",
"created_at": "2022-09-04T14:48:17.360275Z",
"structure_string": "Ti2 Co6 B4 O16\n1.0\n3.144670 0.000000 0.000000\n0.000000 9.382897 0.000000\n0.000000 0.000000 9.526336\nTi Co B O\n2 6 4 16\ndirect\n0.000000 0.608904 0.814997 Ti\n0.000000 0.108904 0.185003 Ti\n0.500000 0.395827 0.067128 Co\n0.500000 0.895827 0.932872 Co\n0.000000 0.603724 0.435156 Co\n0.000000 0.103724 0.564844 Co\n0.500000 0.375938 0.679505 Co\n0.500000 0.875938 0.320495 Co\n0.500000 0.331125 0.379596 B\n0.500000 0.831125 0.620404 B\n0.000000 0.666915 0.122647 B\n0.000000 0.166915 0.877353 B\n0.500000 0.506627 0.872740 O\n0.500000 0.006627 0.127260 O\n0.000000 0.523535 0.642955 O\n0.000000 0.023535 0.357045 O\n0.500000 0.475410 0.379160 O\n0.500000 0.975410 0.620840 O\n0.000000 0.521305 0.116167 O\n0.000000 0.021305 0.883833 O\n0.500000 0.256679 0.247459 O\n0.500000 0.756679 0.752541 O\n0.000000 0.737406 0.250817 O\n0.000000 0.237406 0.749183 O\n0.500000 0.251987 0.501683 O\n0.500000 0.751987 0.498317 O\n0.000000 0.744618 0.994807 O\n0.000000 0.244618 0.005193 O\n",
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],
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"volume_molar": 6.04548005629568,
"formula_full": "Ti2 Co6 B4 O16",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "mp-555027",
"created_at": "2022-09-04T14:48:16.542584Z",
"structure_string": "Cd4 Ge4 Bi8 O24\n1.0\n5.709017 0.000000 0.000000\n0.000000 10.351375 0.000000\n0.000000 0.000000 10.586099\nCd Ge Bi O\n4 4 8 24\ndirect\n0.250000 0.386113 0.500000 Cd\n0.750000 0.613887 0.500000 Cd\n0.750000 0.113887 0.000000 Cd\n0.250000 0.886113 0.000000 Cd\n0.250000 0.846354 0.500000 Ge\n0.750000 0.653646 0.000000 Ge\n0.750000 0.153646 0.500000 Ge\n0.250000 0.346354 0.000000 Ge\n0.214943 0.607413 0.241178 Bi\n0.785057 0.392587 0.758822 Bi\n0.714943 0.392587 0.241178 Bi\n0.214943 0.107413 0.258822 Bi\n0.285057 0.607413 0.758822 Bi\n0.785057 0.892587 0.741178 Bi\n0.285057 0.107413 0.741178 Bi\n0.714943 0.892587 0.258822 Bi\n0.125035 0.944192 0.621812 O\n0.965000 0.249629 0.578486 O\n0.013462 0.470357 0.353402 O\n0.035000 0.750371 0.421514 O\n0.625035 0.055808 0.621812 O\n0.986538 0.029643 0.853402 O\n0.513462 0.029643 0.146598 O\n0.486538 0.970357 0.853402 O\n0.874965 0.555808 0.121812 O\n0.374965 0.944192 0.378188 O\n0.535000 0.249629 0.421514 O\n0.986538 0.529643 0.646598 O\n0.465000 0.750371 0.578486 O\n0.486538 0.470357 0.646598 O\n0.874965 0.055808 0.378188 O\n0.465000 0.250371 0.921514 O\n0.035000 0.250371 0.078486 O\n0.013462 0.970357 0.146598 O\n0.513462 0.529643 0.353402 O\n0.374965 0.444192 0.121812 O\n0.125035 0.444192 0.878188 O\n0.965000 0.749629 0.921514 O\n0.625035 0.555808 0.878188 O\n0.535000 0.749629 0.078486 O\n",
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],
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"density": 7.4215741306672305,
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"volume_molar": 9.418597556952436,
"formula_full": "Cd4 Ge4 Bi8 O24",
"formula_reduced": "CdGe(BiO3)2",
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"energy": -243.43033496,
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"updated_at": "2021-11-28T01:38:42.968000Z",
"spacegroup": 60
},
{
"id": "mp-1198574",
"created_at": "2022-09-04T14:48:16.544591Z",
"structure_string": "Mg4 H32 C12 N8 O24\n1.0\n7.433683 0.000000 0.000000\n0.000000 8.049966 0.000000\n0.000000 0.000000 14.048811\nMg H C N O\n4 32 12 8 24\ndirect\n0.241911 0.779090 0.665133 Mg\n0.741911 0.720910 0.334867 Mg\n0.758089 0.279090 0.834867 Mg\n0.258089 0.220910 0.165133 Mg\n0.528790 0.066728 0.692920 H\n0.028790 0.433272 0.307080 H\n0.471210 0.566728 0.807080 H\n0.971210 0.933272 0.192920 H\n0.009096 0.488001 0.716331 H\n0.509096 0.011999 0.283669 H\n0.990904 0.988001 0.783669 H\n0.490904 0.511999 0.216331 H\n0.517927 0.673865 0.517324 H\n0.017927 0.826135 0.482676 H\n0.482073 0.173865 0.982676 H\n0.982073 0.326135 0.017324 H\n0.218068 0.940306 0.979076 H\n0.718068 0.559694 0.020924 H\n0.781932 0.440306 0.520924 H\n0.281932 0.059694 0.479076 H\n0.210799 0.781823 0.896857 H\n0.710799 0.718177 0.103143 H\n0.789201 0.281823 0.603143 H\n0.289201 0.218177 0.396857 H\n0.400080 0.810595 0.964780 H\n0.900080 0.689405 0.035220 H\n0.599920 0.310595 0.535220 H\n0.099920 0.189405 0.464780 H\n0.225283 0.597995 0.030429 H\n0.725283 0.902005 0.969571 H\n0.774717 0.097995 0.469571 H\n0.274717 0.402005 0.530429 H\n0.221188 0.762034 0.099576 H\n0.721188 0.737966 0.900424 H\n0.778812 0.262034 0.400424 H\n0.278812 0.237966 0.599576 H\n0.504015 0.013009 0.764596 C\n0.004015 0.486991 0.235404 C\n0.495985 0.513009 0.735404 C\n0.995985 0.986991 0.264596 C\n0.008232 0.556110 0.784803 C\n0.508232 0.943890 0.215197 C\n0.991768 0.056110 0.715197 C\n0.491768 0.443890 0.284803 C\n0.493224 0.804361 0.496234 C\n0.993224 0.695639 0.503766 C\n0.506776 0.304361 0.003766 C\n0.006776 0.195639 0.996234 C\n0.259200 0.818001 0.963822 N\n0.759200 0.681999 0.036178 N\n0.740800 0.318001 0.536178 N\n0.240800 0.181999 0.463822 N\n0.174191 0.716142 0.036111 N\n0.674191 0.783858 0.963889 N\n0.825809 0.216142 0.463889 N\n0.325809 0.283858 0.536111 N\n0.391882 0.894836 0.770192 O\n0.891882 0.605164 0.229808 O\n0.608118 0.394836 0.729808 O\n0.108118 0.105164 0.270192 O\n0.589480 0.073582 0.834214 O\n0.089480 0.426418 0.165786 O\n0.410520 0.573582 0.665786 O\n0.910520 0.926418 0.334214 O\n0.100454 0.689643 0.788289 O\n0.600454 0.810357 0.211711 O\n0.899546 0.189643 0.711711 O\n0.399546 0.310357 0.288289 O\n0.916475 0.496547 0.852487 O\n0.416475 0.003453 0.147513 O\n0.083525 0.996547 0.647513 O\n0.583525 0.503453 0.352487 O\n0.377888 0.884729 0.545146 O\n0.877888 0.615271 0.454854 O\n0.622112 0.384729 0.954854 O\n0.122112 0.115271 0.045146 O\n0.579621 0.863424 0.426467 O\n0.079621 0.636576 0.573533 O\n0.420379 0.363424 0.073533 O\n0.920379 0.136576 0.926467 O\n",
"nsites": 80,
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],
"chemical_system": "C-H-Mg-N-O",
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"volume": 840.6934296124946,
"volume_molar": 6.328467711416993,
"formula_full": "Mg4 H32 C12 N8 O24",
"formula_reduced": "MgH8C3(NO3)2",
"formula_anonymous": "AB2C3D6E8",
"energy": -502.1688832299999,
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"updated_at": "2021-11-28T01:38:54.475000Z",
"spacegroup": 19
},
{
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"created_at": "2022-09-04T14:48:22.769553Z",
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},
{
"id": "mp-697308",
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},
{
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"structure_string": "Bi4 F20\n1.0\n10.281911 0.000000 0.000000\n0.000000 5.640760 0.000000\n0.000000 3.055980 7.738240\nBi F\n4 20\ndirect\n0.751923 0.118581 0.596777 Bi\n0.251923 0.881419 0.903223 Bi\n0.248077 0.881419 0.403223 Bi\n0.748077 0.118581 0.096777 Bi\n0.874862 0.409162 0.567345 F\n0.374862 0.590838 0.932655 F\n0.125138 0.590838 0.432655 F\n0.625138 0.409162 0.067345 F\n0.610130 0.367460 0.483131 F\n0.110130 0.632540 0.016869 F\n0.389870 0.632540 0.516869 F\n0.889870 0.367460 0.983131 F\n0.396425 0.128148 0.792325 F\n0.896425 0.871852 0.707675 F\n0.603575 0.871852 0.207675 F\n0.103575 0.128148 0.292325 F\n0.130579 0.174602 0.872095 F\n0.630579 0.825398 0.627905 F\n0.869421 0.825398 0.127905 F\n0.369421 0.174602 0.372095 F\n0.685811 0.116603 0.846472 F\n0.185811 0.883397 0.653528 F\n0.314189 0.883397 0.153528 F\n0.814189 0.116603 0.346472 F\n",
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]
}