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{
"id": "mp-1079192",
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{
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"structure_string": "Fe2 B36 H84 C16 S4 N4\n1.0\n7.935049 9.597689 0.000000\n-7.935049 9.597689 0.000000\n0.000000 7.713733 9.471978\nFe B H C S N\n2 36 84 16 4 4\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.405150 0.100155 0.794083 B\n0.594850 0.899845 0.205917 B\n0.100155 0.405150 0.294083 B\n0.899845 0.594850 0.705917 B\n0.292680 0.088367 0.747611 B\n0.590598 0.791058 0.368468 B\n0.208942 0.409402 0.131532 B\n0.911633 0.707320 0.752389 B\n0.707320 0.911633 0.252389 B\n0.409402 0.208942 0.631532 B\n0.791058 0.590598 0.868468 B\n0.088367 0.292680 0.247611 B\n0.330085 0.973384 0.695713 B\n0.473007 0.827580 0.498315 B\n0.172420 0.526993 0.001685 B\n0.026616 0.669915 0.804287 B\n0.669915 0.026616 0.304287 B\n0.526993 0.172420 0.501685 B\n0.827580 0.473007 0.998315 B\n0.973384 0.330085 0.195713 B\n0.347253 0.954488 0.845043 B\n0.452649 0.851392 0.360483 B\n0.148608 0.547351 0.139517 B\n0.045512 0.652747 0.654957 B\n0.652747 0.045512 0.154957 B\n0.547351 0.148608 0.639517 B\n0.851392 0.452649 0.860483 B\n0.954488 0.347253 0.345043 B\n0.373154 0.130992 0.562517 B\n0.626846 0.869008 0.437483 B\n0.130992 0.373154 0.062517 B\n0.869008 0.626846 0.937483 B\n0.514618 0.990366 0.767806 B\n0.485382 0.009634 0.232194 B\n0.990366 0.514618 0.267806 B\n0.009634 0.485382 0.732194 B\n0.186388 0.107649 0.804450 H\n0.614001 0.685179 0.397310 H\n0.314821 0.385999 0.102690 H\n0.892351 0.813612 0.695550 H\n0.813612 0.892351 0.195550 H\n0.385999 0.314821 0.602690 H\n0.685179 0.614001 0.897310 H\n0.107649 0.186388 0.304450 H\n0.579411 0.629069 0.691372 H\n0.129300 0.079849 0.600399 H\n0.920151 0.870700 0.899601 H\n0.370931 0.420589 0.808628 H\n0.420589 0.370931 0.308628 H\n0.870700 0.920151 0.399601 H\n0.079849 0.129300 0.100399 H\n0.629069 0.579411 0.191372 H\n0.376269 0.124895 0.888051 H\n0.623731 0.875105 0.111949 H\n0.124895 0.376269 0.388051 H\n0.875105 0.623731 0.611949 H\n0.452635 0.543476 0.860012 H\n0.043345 0.952302 0.643667 H\n0.047698 0.956655 0.856333 H\n0.456524 0.547365 0.639988 H\n0.547365 0.456524 0.139988 H\n0.956655 0.047698 0.356333 H\n0.952302 0.043345 0.143667 H\n0.543476 0.452635 0.360012 H\n0.288829 0.875468 0.962388 H\n0.376821 0.793909 0.371393 H\n0.206091 0.623179 0.128607 H\n0.124532 0.711171 0.537612 H\n0.711171 0.124532 0.037612 H\n0.623179 0.206091 0.628607 H\n0.793909 0.376821 0.871393 H\n0.875468 0.288829 0.462388 H\n0.563703 0.938644 0.842695 H\n0.436297 0.061356 0.157305 H\n0.938644 0.563703 0.342695 H\n0.061356 0.436297 0.657305 H\n0.608714 0.523614 0.837488 H\n0.022988 0.107764 0.531562 H\n0.892236 0.977012 0.968438 H\n0.476386 0.391286 0.662512 H\n0.391286 0.476386 0.162512 H\n0.977012 0.892236 0.468438 H\n0.107764 0.022988 0.031562 H\n0.523614 0.608714 0.337488 H\n0.258009 0.906918 0.714843 H\n0.407256 0.758991 0.619590 H\n0.241009 0.592744 0.880410 H\n0.093082 0.741991 0.785157 H\n0.741991 0.093082 0.285157 H\n0.592744 0.241009 0.380410 H\n0.758991 0.407256 0.119590 H\n0.906918 0.258009 0.214843 H\n0.618946 0.310991 0.899825 H\n0.809593 0.118115 0.671211 H\n0.881885 0.190407 0.828789 H\n0.689009 0.381054 0.600175 H\n0.381054 0.689009 0.100175 H\n0.190407 0.881885 0.328789 H\n0.118115 0.809593 0.171211 H\n0.310991 0.618946 0.399825 H\n0.553843 0.245494 0.840070 H\n0.745729 0.054052 0.859530 H\n0.945948 0.254271 0.640470 H\n0.754506 0.446157 0.659930 H\n0.446157 0.754506 0.159930 H\n0.254271 0.945948 0.140470 H\n0.054052 0.745729 0.359530 H\n0.245494 0.553843 0.340070 H\n0.455187 0.305283 0.961480 H\n0.804358 0.954601 0.777886 H\n0.045399 0.195642 0.722114 H\n0.694717 0.544813 0.538520 H\n0.544813 0.694717 0.038520 H\n0.195642 0.045399 0.222114 H\n0.954601 0.804358 0.277886 H\n0.305283 0.455187 0.461480 H\n0.317413 0.179535 0.494499 H\n0.682587 0.820465 0.505501 H\n0.179535 0.317413 0.994499 H\n0.820465 0.682587 0.005501 H\n0.549545 0.541195 0.788421 C\n0.041175 0.049169 0.621485 C\n0.950831 0.958825 0.878515 C\n0.458805 0.450455 0.711579 C\n0.450455 0.458805 0.211579 C\n0.958825 0.950831 0.378515 C\n0.049169 0.041175 0.121485 C\n0.541195 0.549545 0.288421 C\n0.545913 0.316098 0.872278 C\n0.815907 0.045482 0.765497 C\n0.954518 0.184093 0.734503 C\n0.683902 0.454087 0.627722 C\n0.454087 0.683902 0.127722 C\n0.184093 0.954518 0.234503 C\n0.045482 0.815907 0.265497 C\n0.316098 0.545913 0.372278 C\n0.469248 0.878718 0.728794 S\n0.121282 0.530752 0.771206 S\n0.530752 0.121282 0.271206 S\n0.878718 0.469248 0.228794 S\n0.559464 0.440536 0.750000 N\n0.940757 0.059243 0.750000 N\n0.440536 0.559464 0.250000 N\n0.059243 0.940757 0.250000 N\n",
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"chemical_system": "B-C-Fe-H-N-S",
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"density_atomic": 0.10119659349466589,
"volume": 1442.7363111555303,
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"formula_full": "Fe2 B36 H84 C16 S4 N4",
"formula_reduced": "FeB18H42C8(SN)2",
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"energy": -758.7421278200001,
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"spacegroup": 15
},
{
"id": "mp-21158",
"created_at": "2022-09-04T14:39:23.735208Z",
"structure_string": "Ce3 Al3 Pd3\n1.0\n3.591473 -6.220613 0.000000\n3.591473 6.220613 0.000000\n0.000000 0.000000 4.179498\nCe Al Pd\n3 3 3\ndirect\n0.000000 0.577697 0.500000 Ce\n0.422303 0.422303 0.500000 Ce\n0.577697 0.000000 0.500000 Ce\n0.000000 0.233355 0.000000 Al\n0.766645 0.766645 0.000000 Al\n0.233355 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
"nsites": 9,
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"formula_full": "Ce3 Al3 Pd3",
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"updated_at": "2021-11-28T01:34:27.427000Z",
"spacegroup": 189
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{
"id": "mp-1186322",
"created_at": "2022-09-04T14:39:23.751815Z",
"structure_string": "Nd2 Zn1 In1\n1.0\n0.000000 4.032212 4.032212\n4.032212 0.000000 4.032212\n4.032212 4.032212 0.000000\nNd Zn In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
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{
"id": "mp-1226095",
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"structure_string": "Li4 Ga4 O40\n1.0\n2.982521 4.922171 0.000000\n-2.982521 4.922171 0.000000\n0.000000 1.796122 23.549624\nLi Ga O\n4 4 40\ndirect\n0.351424 0.268284 0.385357 Li\n0.268284 0.351424 0.885357 Li\n0.378831 0.391135 0.623065 Li\n0.391135 0.378831 0.123065 Li\n0.985827 0.104708 0.460385 Ga\n0.104708 0.985827 0.960385 Ga\n0.943823 0.964178 0.206728 Ga\n0.964178 0.943823 0.706728 Ga\n0.607557 0.683291 0.566358 O\n0.683291 0.607557 0.066358 O\n0.730590 0.632237 0.520326 O\n0.632237 0.730590 0.020326 O\n0.956351 0.951324 0.589843 O\n0.951324 0.956351 0.089843 O\n0.011437 0.284420 0.200214 O\n0.544990 0.157617 0.231291 O\n0.202344 0.704692 0.238176 O\n0.284420 0.011437 0.700214 O\n0.157617 0.544990 0.731291 O\n0.704692 0.202344 0.738176 O\n0.317676 0.117988 0.464578 O\n0.609175 0.288383 0.481575 O\n0.092269 0.727185 0.455613 O\n0.117988 0.317676 0.964578 O\n0.288383 0.609175 0.981575 O\n0.727185 0.092269 0.955613 O\n0.453264 0.185771 0.509816 O\n0.185771 0.453264 0.009816 O\n0.305227 0.093909 0.648275 O\n0.771678 0.172894 0.608547 O\n0.057668 0.750212 0.636723 O\n0.093909 0.305227 0.148275 O\n0.172894 0.771678 0.108547 O\n0.750212 0.057668 0.136723 O\n0.687463 0.627045 0.287599 O\n0.627045 0.687463 0.787599 O\n0.948940 0.087420 0.341930 O\n0.087420 0.948940 0.841930 O\n0.018770 0.230034 0.385228 O\n0.752800 0.049105 0.358864 O\n0.227828 0.645505 0.407376 O\n0.230034 0.018770 0.885228 O\n0.049105 0.752800 0.858864 O\n0.645505 0.227828 0.907376 O\n0.606453 0.677627 0.337138 O\n0.677627 0.606453 0.837138 O\n0.416520 0.226133 0.278094 O\n0.226133 0.416520 0.778094 O\n",
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"formula_full": "Li4 Ga4 O40",
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{
"id": "mp-1120734",
"created_at": "2022-09-04T14:39:23.768619Z",
"structure_string": "Cs3 Li1 Cl4\n1.0\n8.115251 0.000000 0.000000\n0.000000 8.115251 0.000000\n0.000000 0.000000 4.027992\nCs Li Cl\n3 1 4\ndirect\n0.500000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Li\n0.232592 0.232592 0.500000 Cl\n0.767408 0.232592 0.500000 Cl\n0.232592 0.767408 0.500000 Cl\n0.767408 0.767408 0.500000 Cl\n",
"nsites": 8,
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"elements": [
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],
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"volume": 265.27267267981773,
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"formula_full": "Cs3 Li1 Cl4",
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{
"id": "mp-1203629",
"created_at": "2022-09-04T14:39:23.785939Z",
"structure_string": "H40 C12 N12 Cl4\n1.0\n7.716555 0.000000 0.000000\n3.858278 7.954054 0.000000\n3.858278 0.000000 11.955170\nH C N Cl\n40 12 12 4\ndirect\n0.575651 0.736590 0.102233 H\n0.414475 0.263410 0.897767 H\n0.687759 0.736590 0.897767 H\n0.322116 0.263410 0.102233 H\n0.174349 0.763410 0.397767 H\n0.335525 0.236590 0.602233 H\n0.062241 0.763410 0.602233 H\n0.427884 0.236590 0.397767 H\n0.556110 0.554327 0.163204 H\n0.273641 0.445673 0.836796 H\n0.889563 0.554327 0.836796 H\n0.280686 0.445673 0.163204 H\n0.193890 0.945673 0.336796 H\n0.476359 0.054327 0.663204 H\n0.860437 0.945673 0.663204 H\n0.469314 0.054327 0.336796 H\n0.068695 0.203203 0.872448 H\n0.144346 0.796797 0.127552 H\n0.728102 0.203203 0.127552 H\n0.058857 0.796797 0.872448 H\n0.681305 0.296797 0.627552 H\n0.605654 0.703203 0.372448 H\n0.021898 0.296797 0.372448 H\n0.691143 0.703203 0.627552 H\n0.850536 0.335578 0.829143 H\n0.015257 0.664422 0.170857 H\n0.813886 0.335578 0.170857 H\n0.320321 0.664422 0.829143 H\n0.899464 0.164422 0.670857 H\n0.734743 0.835578 0.329143 H\n0.936114 0.164422 0.329143 H\n0.429679 0.835578 0.670857 H\n0.853284 0.156146 0.912299 H\n0.921729 0.843854 0.087701 H\n0.990570 0.156146 0.087701 H\n0.234418 0.843854 0.912299 H\n0.896716 0.343854 0.587701 H\n0.828271 0.656146 0.412299 H\n0.759430 0.343854 0.412299 H\n0.515582 0.656146 0.587701 H\n0.903822 0.257733 0.897771 C\n0.059325 0.742267 0.102229 C\n0.838446 0.257733 0.102229 C\n0.198408 0.742267 0.897771 C\n0.846178 0.242267 0.602229 C\n0.690675 0.757733 0.397771 C\n0.911554 0.242267 0.397771 C\n0.551592 0.757733 0.602229 C\n0.737117 0.525767 0.000000 C\n0.262883 0.474233 0.000000 C\n0.012883 0.974233 0.500000 C\n0.487117 0.025767 0.500000 C\n0.821896 0.356208 0.000000 N\n0.178104 0.643792 0.000000 N\n0.928104 0.143792 0.500000 N\n0.571896 0.856208 0.500000 N\n0.625181 0.609189 0.096517 N\n0.330886 0.390811 0.903483 N\n0.765630 0.609189 0.903483 N\n0.278302 0.390811 0.096517 N\n0.124819 0.890811 0.403483 N\n0.419114 0.109189 0.596517 N\n0.984370 0.890811 0.596517 N\n0.471698 0.109189 0.403483 N\n0.595406 0.000000 0.809188 Cl\n0.404594 0.000000 0.190812 Cl\n0.154594 0.500000 0.690812 Cl\n0.345406 0.500000 0.309188 Cl\n",
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