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{
"id": "mp-1191072",
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"structure_string": "Ba2 Ga8 Se14\n1.0\n6.650097 0.000000 0.000000\n0.000000 7.770786 0.000000\n0.000000 7.755679 12.825570\nBa Ga Se\n2 8 14\ndirect\n0.353084 0.564044 0.453707 Ba\n0.646916 0.564044 0.953707 Ba\n0.166091 0.007101 0.759406 Ga\n0.833909 0.007101 0.259406 Ga\n0.008227 0.000118 0.499841 Ga\n0.991773 0.000118 0.999841 Ga\n0.158499 0.492454 0.772244 Ga\n0.841501 0.492454 0.272244 Ga\n0.363251 0.237405 0.274811 Ga\n0.636749 0.237405 0.774811 Ga\n0.149858 0.783947 0.945872 Se\n0.850142 0.783947 0.445872 Se\n0.361512 0.005574 0.460704 Se\n0.638488 0.005574 0.960704 Se\n0.108960 0.328761 0.957089 Se\n0.891040 0.328761 0.457089 Se\n0.017729 0.328762 0.190966 Se\n0.982271 0.328762 0.690966 Se\n0.509466 0.098275 0.177273 Se\n0.490534 0.098275 0.677273 Se\n0.495711 0.568390 0.220292 Se\n0.504289 0.568390 0.720292 Se\n0.029100 0.817089 0.195756 Se\n0.970900 0.817089 0.695756 Se\n",
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{
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"structure_string": "As4 H36 N8 O16\n1.0\n0.000000 -6.826650 0.000000\n0.001961 0.000000 -8.480482\n10.451750 0.000000 3.692269\nAs H N O\n4 36 8 16\ndirect\n0.389922 0.318387 0.251547 As\n0.889922 0.181613 0.748453 As\n0.610078 0.681613 0.748453 As\n0.110078 0.818387 0.251547 As\n0.638800 0.714967 0.503464 H\n0.138800 0.785033 0.496536 H\n0.361200 0.285033 0.496536 H\n0.861200 0.214967 0.503464 H\n0.489435 0.809163 0.420571 H\n0.989435 0.690837 0.579429 H\n0.510565 0.190837 0.579429 H\n0.010565 0.309163 0.420571 H\n0.730800 0.763281 0.376355 H\n0.230800 0.736719 0.623645 H\n0.269200 0.236719 0.623645 H\n0.769200 0.263281 0.376355 H\n0.676643 0.916081 0.517274 H\n0.176643 0.583919 0.482726 H\n0.323357 0.083919 0.482726 H\n0.823357 0.416081 0.517274 H\n0.018493 0.304604 0.123652 H\n0.518493 0.195396 0.876348 H\n0.981507 0.695396 0.876348 H\n0.481507 0.804604 0.123652 H\n0.886114 0.487648 0.170993 H\n0.386114 0.012352 0.829007 H\n0.113886 0.512352 0.829007 H\n0.613886 0.987648 0.170993 H\n0.832366 0.336034 0.028151 H\n0.332366 0.163966 0.971849 H\n0.167634 0.663966 0.971849 H\n0.667634 0.836034 0.028151 H\n0.778913 0.305861 0.169082 H\n0.278913 0.194139 0.830918 H\n0.221087 0.694139 0.830918 H\n0.721087 0.805861 0.169082 H\n0.380412 0.557531 0.182166 H\n0.880412 0.942469 0.817834 H\n0.619588 0.442469 0.817834 H\n0.119588 0.057531 0.182166 H\n0.630123 0.800310 0.453297 N\n0.130123 0.699690 0.546703 N\n0.369877 0.199690 0.546703 N\n0.869877 0.300310 0.453297 N\n0.879800 0.358518 0.122707 N\n0.379800 0.141482 0.877293 N\n0.120200 0.641482 0.877293 N\n0.620200 0.858518 0.122707 N\n0.479865 0.494801 0.216220 O\n0.979865 0.005199 0.783780 O\n0.520135 0.505199 0.783780 O\n0.020135 0.994801 0.216220 O\n0.600718 0.212010 0.255916 O\n0.100718 0.287990 0.744084 O\n0.399282 0.787990 0.744084 O\n0.899282 0.712010 0.255916 O\n0.267788 0.384983 0.394951 O\n0.767788 0.115017 0.605049 O\n0.732212 0.615017 0.605049 O\n0.232212 0.884983 0.394951 O\n0.239987 0.201748 0.130049 O\n0.739987 0.298252 0.869951 O\n0.760013 0.798252 0.869951 O\n0.260013 0.701748 0.130049 O\n",
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"formula_full": "As4 H36 N8 O16",
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"spacegroup": 14
},
{
"id": "mp-1188528",
"created_at": "2022-09-04T14:47:56.412457Z",
"structure_string": "Na4 Nb4 O12\n1.0\n0.000000 0.000000 5.548767\n5.611880 0.000000 0.000000\n0.000000 8.026171 0.000000\nNa Nb O\n4 4 12\ndirect\n0.496948 0.989195 0.260716 Na\n0.503052 0.010805 0.760716 Na\n0.996948 0.510805 0.760716 Na\n0.003052 0.489195 0.260716 Na\n0.502044 0.512731 0.014353 Nb\n0.497956 0.487269 0.514353 Nb\n0.002044 0.987269 0.514353 Nb\n0.997956 0.012731 0.014353 Nb\n0.935083 0.009569 0.246012 O\n0.064917 0.990431 0.746012 O\n0.435083 0.490431 0.746012 O\n0.564917 0.509569 0.246012 O\n0.212575 0.706482 0.028073 O\n0.787425 0.293518 0.528073 O\n0.712575 0.793518 0.528073 O\n0.287425 0.206482 0.028073 O\n0.780429 0.273651 0.962747 O\n0.219571 0.726349 0.462747 O\n0.280429 0.226349 0.462747 O\n0.719571 0.773651 0.962747 O\n",
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"formula_full": "Na4 Nb4 O12",
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"updated_at": "2021-11-28T01:38:17.444000Z",
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{
"id": "mp-15395",
"created_at": "2022-09-04T14:47:56.418037Z",
"structure_string": "Cs4 Be4 P4 O16\n1.0\n5.193219 0.000000 0.000000\n0.000000 8.850491 0.000000\n0.000000 0.000000 8.947635\nCs Be P O\n4 4 4 16\ndirect\n0.250000 0.508046 0.694024 Cs\n0.750000 0.491954 0.305976 Cs\n0.250000 0.008046 0.805976 Cs\n0.750000 0.991954 0.194024 Cs\n0.750000 0.172752 0.590440 Be\n0.250000 0.827248 0.409560 Be\n0.750000 0.672752 0.909560 Be\n0.250000 0.327248 0.090440 Be\n0.750000 0.317779 0.916050 P\n0.250000 0.682221 0.083950 P\n0.750000 0.817779 0.583950 P\n0.250000 0.182221 0.416050 P\n0.750000 0.490180 0.896525 O\n0.250000 0.509820 0.103475 O\n0.750000 0.990180 0.603475 O\n0.250000 0.009820 0.396525 O\n0.992265 0.764943 0.496661 O\n0.492265 0.235057 0.503339 O\n0.507735 0.264943 0.003339 O\n0.007735 0.735057 0.996661 O\n0.007735 0.235057 0.503339 O\n0.507735 0.764943 0.496661 O\n0.492265 0.735057 0.996661 O\n0.992265 0.264943 0.003339 O\n0.250000 0.258823 0.261561 O\n0.750000 0.741177 0.738439 O\n0.250000 0.758823 0.238439 O\n0.750000 0.241177 0.761561 O\n",
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"formula_full": "Cs4 Be4 P4 O16",
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},
{
"id": "mp-1201042",
"created_at": "2022-09-04T14:47:57.736982Z",
"structure_string": "Cu8 H16 C16 O32\n1.0\n6.469786 0.000000 0.000000\n0.000000 8.731286 0.000000\n0.000000 0.000000 14.595140\nCu H C O\n8 16 16 32\ndirect\n0.495602 0.945090 0.615579 Cu\n0.504398 0.554910 0.115579 Cu\n0.004398 0.445090 0.384421 Cu\n0.995602 0.054910 0.884421 Cu\n0.504398 0.054910 0.384421 Cu\n0.495602 0.445090 0.884421 Cu\n0.995602 0.554910 0.615579 Cu\n0.004398 0.945090 0.115579 Cu\n0.549915 0.675548 0.460135 H\n0.450085 0.824452 0.960135 H\n0.950085 0.175548 0.539865 H\n0.049915 0.324452 0.039865 H\n0.450085 0.324452 0.539865 H\n0.549915 0.175548 0.039865 H\n0.049915 0.824452 0.460135 H\n0.950085 0.675548 0.960135 H\n0.660974 0.754896 0.755631 H\n0.339026 0.745104 0.255631 H\n0.839026 0.254896 0.244369 H\n0.160974 0.245104 0.744369 H\n0.339026 0.245104 0.244369 H\n0.660974 0.254896 0.744369 H\n0.160974 0.745104 0.755631 H\n0.839026 0.754896 0.255631 H\n0.656804 0.665256 0.518658 C\n0.343196 0.834744 0.018658 C\n0.843196 0.165256 0.481342 C\n0.156804 0.334744 0.981342 C\n0.343196 0.334744 0.481342 C\n0.656804 0.165256 0.981342 C\n0.156804 0.834744 0.518658 C\n0.843196 0.665256 0.018658 C\n0.732066 0.867445 0.769143 C\n0.267934 0.632555 0.269143 C\n0.767934 0.367445 0.230857 C\n0.232066 0.132555 0.730857 C\n0.267934 0.132555 0.230857 C\n0.732066 0.367445 0.730857 C\n0.232066 0.632555 0.769143 C\n0.767934 0.867445 0.269143 C\n0.636023 0.746421 0.589867 O\n0.363977 0.753579 0.089867 O\n0.863977 0.246421 0.410133 O\n0.136023 0.253579 0.910133 O\n0.363977 0.253579 0.410133 O\n0.636023 0.246421 0.910133 O\n0.136023 0.753579 0.589867 O\n0.863977 0.746421 0.089867 O\n0.698384 0.978485 0.714805 O\n0.301616 0.521515 0.214805 O\n0.801616 0.478485 0.285195 O\n0.198384 0.021515 0.785195 O\n0.301616 0.021515 0.285195 O\n0.698384 0.478485 0.785195 O\n0.198384 0.521515 0.714805 O\n0.801616 0.978485 0.214805 O\n0.697861 0.067048 0.489723 O\n0.302139 0.432952 0.989723 O\n0.802139 0.567048 0.510277 O\n0.197861 0.932952 0.010277 O\n0.302139 0.932952 0.510277 O\n0.697861 0.567048 0.010277 O\n0.197861 0.432952 0.489723 O\n0.802139 0.067048 0.989723 O\n0.654667 0.873538 0.340429 O\n0.345333 0.626462 0.840429 O\n0.845333 0.373538 0.659571 O\n0.154667 0.126462 0.159571 O\n0.345333 0.126462 0.659571 O\n0.654667 0.373538 0.159571 O\n0.154667 0.626462 0.340429 O\n0.845333 0.873538 0.840429 O\n",
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"updated_at": "2021-11-28T01:38:19.540000Z",
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{
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"created_at": "2022-09-04T14:47:56.421487Z",
"structure_string": "Cs1 Rb2 Gd1 Cl6\n1.0\n0.000000 5.937263 5.937263\n5.937263 0.000000 5.937263\n5.937263 5.937263 0.000000\nCs Rb Gd Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Gd\n0.775216 0.224784 0.224784 Cl\n0.224784 0.224784 0.775216 Cl\n0.224784 0.775216 0.775216 Cl\n0.224784 0.775216 0.224784 Cl\n0.775216 0.224784 0.775216 Cl\n0.775216 0.775216 0.224784 Cl\n",
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],
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"formula_full": "Cs1 Rb2 Gd1 Cl6",
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{
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"created_at": "2022-09-04T14:47:56.203967Z",
"structure_string": "Li4 Cr16 P12 O48\n1.0\n6.515196 0.000000 0.000000\n0.000000 10.100476 0.000000\n0.000000 0.000000 15.807462\nLi Cr P O\n4 16 12 48\ndirect\n0.750000 0.252572 0.721152 Li\n0.250000 0.247428 0.221152 Li\n0.750000 0.752572 0.778848 Li\n0.250000 0.747428 0.278848 Li\n0.250000 0.036599 0.627173 Cr\n0.750000 0.069219 0.122727 Cr\n0.498205 0.246642 0.951661 Cr\n0.001795 0.246642 0.951661 Cr\n0.501795 0.253358 0.451661 Cr\n0.998205 0.253358 0.451661 Cr\n0.250000 0.430781 0.622727 Cr\n0.750000 0.463401 0.127173 Cr\n0.250000 0.536599 0.872827 Cr\n0.750000 0.569219 0.377273 Cr\n0.001795 0.746642 0.548339 Cr\n0.498205 0.746642 0.548339 Cr\n0.501795 0.753358 0.048339 Cr\n0.998205 0.753358 0.048339 Cr\n0.250000 0.930781 0.877273 Cr\n0.750000 0.963401 0.372827 Cr\n0.750000 0.028300 0.565870 P\n0.250000 0.042890 0.060918 P\n0.250000 0.208318 0.769316 P\n0.750000 0.291682 0.269316 P\n0.750000 0.457110 0.560918 P\n0.250000 0.471700 0.065870 P\n0.750000 0.528300 0.934130 P\n0.250000 0.542890 0.439082 P\n0.250000 0.708318 0.730684 P\n0.750000 0.791682 0.230684 P\n0.750000 0.957110 0.939082 P\n0.250000 0.971700 0.434130 P\n0.250000 0.054242 0.763783 O\n0.559312 0.062162 0.616000 O\n0.940688 0.062162 0.616000 O\n0.060147 0.094374 0.105501 O\n0.439853 0.094374 0.105501 O\n0.250000 0.103001 0.965628 O\n0.750000 0.111330 0.950894 O\n0.750000 0.111515 0.478209 O\n0.250000 0.121185 0.464434 O\n0.550290 0.241548 0.312634 O\n0.949710 0.241548 0.312634 O\n0.250000 0.249138 0.674086 O\n0.750000 0.250862 0.174086 O\n0.050290 0.258452 0.812634 O\n0.449710 0.258452 0.812634 O\n0.750000 0.378815 0.964434 O\n0.250000 0.388485 0.978209 O\n0.250000 0.388670 0.450894 O\n0.750000 0.396999 0.465628 O\n0.939853 0.405626 0.605501 O\n0.560147 0.405626 0.605501 O\n0.059312 0.437838 0.116000 O\n0.440688 0.437838 0.116000 O\n0.750000 0.445758 0.263783 O\n0.250000 0.554242 0.736217 O\n0.559312 0.562162 0.884000 O\n0.940688 0.562162 0.884000 O\n0.060147 0.594374 0.394499 O\n0.439853 0.594374 0.394499 O\n0.250000 0.603001 0.534372 O\n0.750000 0.611330 0.549106 O\n0.750000 0.611515 0.021791 O\n0.250000 0.621185 0.035566 O\n0.550290 0.741548 0.187366 O\n0.949710 0.741548 0.187366 O\n0.250000 0.749138 0.825914 O\n0.750000 0.750862 0.325914 O\n0.050290 0.758452 0.687366 O\n0.449710 0.758452 0.687366 O\n0.750000 0.878815 0.535566 O\n0.250000 0.888485 0.521791 O\n0.250000 0.888670 0.049106 O\n0.750000 0.896999 0.034372 O\n0.560147 0.905626 0.894499 O\n0.939853 0.905626 0.894499 O\n0.059312 0.937838 0.384000 O\n0.440688 0.937838 0.384000 O\n0.750000 0.945758 0.236217 O\n",
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H\n0.468734 0.631560 0.164296 H\n0.032736 0.868440 0.837175 H\n0.467264 0.804439 0.335704 H\n0.695561 0.662825 0.031266 H\n0.631560 0.164296 0.468734 H\n0.868440 0.837175 0.032736 H\n0.804439 0.335704 0.467264 H\n0.242267 0.808400 0.224641 H\n0.916241 0.691600 0.433868 H\n0.257733 0.982373 0.066132 H\n0.583759 0.517627 0.275359 H\n0.808400 0.224641 0.242267 H\n0.691600 0.433868 0.916241 H\n0.982373 0.066132 0.257733 H\n0.517627 0.275359 0.583759 H\n0.224641 0.242267 0.808400 H\n0.433868 0.916241 0.691600 H\n0.066132 0.257733 0.982373 H\n0.275359 0.583759 0.517627 H\n0.757733 0.191600 0.775359 H\n0.083759 0.308400 0.566132 H\n0.742267 0.017627 0.933868 H\n0.416241 0.482373 0.724641 H\n0.191600 0.775359 0.757733 H\n0.308400 0.566132 0.083759 H\n0.017627 0.933868 0.742267 H\n0.482373 0.724641 0.416241 H\n0.775359 0.757733 0.191600 H\n0.566132 0.083759 0.308400 H\n0.933868 0.742267 0.017627 H\n0.724641 0.416241 0.482373 H\n0.189426 0.902997 0.279089 H\n0.876093 0.597003 0.286429 H\n0.310574 0.089664 0.213571 H\n0.623907 0.410336 0.220911 H\n0.902997 0.279089 0.189426 H\n0.597003 0.286429 0.876093 H\n0.089664 0.213571 0.310574 H\n0.410336 0.220911 0.623907 H\n0.279089 0.189426 0.902997 H\n0.286429 0.876093 0.597003 H\n0.213571 0.310574 0.089664 H\n0.220911 0.623907 0.410336 H\n0.810574 0.097003 0.720911 H\n0.123907 0.402997 0.713571 H\n0.689426 0.910336 0.786429 H\n0.376093 0.589664 0.779089 H\n0.097003 0.720911 0.810574 H\n0.402997 0.713571 0.123907 H\n0.910336 0.786429 0.689426 H\n0.589664 0.779089 0.376093 H\n0.720911 0.810574 0.097003 H\n0.713571 0.123907 0.402997 H\n0.786429 0.689426 0.910336 H\n0.779089 0.376093 0.589664 H\n0.300440 0.889139 0.373312 H\n0.984174 0.610861 0.411301 H\n0.199560 0.072873 0.088699 H\n0.515826 0.427127 0.126688 H\n0.889139 0.373312 0.300440 H\n0.610861 0.411301 0.984174 H\n0.072873 0.088699 0.199560 H\n0.427127 0.126688 0.515826 H\n0.373312 0.300440 0.889139 H\n0.411301 0.984174 0.610861 H\n0.088699 0.199560 0.072873 H\n0.126688 0.515826 0.427127 H\n0.699560 0.110861 0.626688 H\n0.015826 0.389139 0.588699 H\n0.800440 0.927127 0.911301 H\n0.484174 0.572873 0.873312 H\n0.110861 0.626688 0.699560 H\n0.389139 0.588699 0.015826 H\n0.927127 0.911301 0.800440 H\n0.572873 0.873312 0.484174 H\n0.626688 0.699560 0.110861 H\n0.588699 0.015826 0.389139 H\n0.911301 0.800440 0.927127 H\n0.873312 0.484174 0.572873 H\n",
"nsites": 272,
"nelements": 4,
"elements": [
"K",
"Cd",
"B",
"H"
],
"chemical_system": "B-Cd-H-K",
"density": 1.7466521381318991,
"density_atomic": 0.0912151362252811,
"volume": 2981.961232050572,
"volume_molar": 6.602128779511607,
"formula_full": "K16 Cd16 B48 H192",
"formula_reduced": "KCd(BH4)3",
"formula_anonymous": "ABC3D12",
"energy": -1073.06811168,
"energy_per_atom": -3.9451033517647054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1038.70011168,
"band_gap": 3.8412,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.612000Z",
"spacegroup": 206
}
]
}