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{
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{
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{
"id": "mp-626605",
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"structure_string": "Al8 H24 O24\n1.0\n5.237479 0.000000 0.000000\n0.000000 8.780184 0.000000\n0.000000 0.000000 9.423764\nAl H O\n8 24 24\ndirect\n0.983083 0.169402 0.498202 Al\n0.516917 0.669402 0.501798 Al\n0.483083 0.830598 0.001798 Al\n0.016917 0.330598 0.998202 Al\n0.016917 0.830598 0.501798 Al\n0.483083 0.330598 0.498202 Al\n0.516917 0.169402 0.998202 Al\n0.983083 0.669402 0.001798 Al\n0.198157 0.512361 0.613883 H\n0.301843 0.012361 0.386117 H\n0.698157 0.487639 0.886117 H\n0.801843 0.987639 0.113883 H\n0.801843 0.487639 0.386117 H\n0.698157 0.987639 0.613883 H\n0.301843 0.512361 0.113883 H\n0.198157 0.012361 0.886117 H\n0.322990 0.146534 0.694658 H\n0.177010 0.646534 0.305342 H\n0.822990 0.853466 0.805342 H\n0.677010 0.353466 0.194658 H\n0.677010 0.853466 0.305342 H\n0.822990 0.353466 0.694658 H\n0.177010 0.146534 0.194658 H\n0.322990 0.646534 0.805342 H\n0.854523 0.635087 0.698748 H\n0.645477 0.135087 0.301252 H\n0.354523 0.364913 0.801252 H\n0.145477 0.864913 0.198748 H\n0.145477 0.364913 0.301252 H\n0.354523 0.864913 0.698748 H\n0.645477 0.635087 0.198748 H\n0.854523 0.135087 0.801252 H\n0.383814 0.504370 0.617535 O\n0.116186 0.004370 0.382465 O\n0.883814 0.495630 0.882465 O\n0.616186 0.995630 0.117535 O\n0.616186 0.495630 0.382465 O\n0.883814 0.995630 0.617535 O\n0.116186 0.504370 0.117535 O\n0.383814 0.004370 0.882465 O\n0.283534 0.192280 0.603674 O\n0.216466 0.692280 0.396326 O\n0.783534 0.807720 0.896326 O\n0.716466 0.307720 0.103674 O\n0.716466 0.807720 0.396326 O\n0.783534 0.307720 0.603674 O\n0.216466 0.192280 0.103674 O\n0.283534 0.692280 0.896326 O\n0.829826 0.677735 0.604331 O\n0.670174 0.177735 0.395669 O\n0.329826 0.322265 0.895669 O\n0.170174 0.822265 0.104331 O\n0.170174 0.322265 0.395669 O\n0.329826 0.822265 0.604331 O\n0.670174 0.677735 0.104331 O\n0.829826 0.177735 0.895669 O\n",
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{
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"structure_string": "Rb1 Co2 P2\n1.0\n-1.850597 1.850597 6.968723\n1.850597 -1.850597 6.968723\n1.850597 1.850597 -6.968723\nRb Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.335353 0.335353 0.000000 P\n0.664647 0.664647 0.000000 P\n",
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{
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"structure_string": "Lu2 Be1 Os1\n1.0\n0.000000 3.339527 3.339527\n3.339527 0.000000 3.339527\n3.339527 3.339527 0.000000\nLu Be Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Os\n",
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{
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{
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"structure_string": "Sm4 Ge4 Rh2\n1.0\n2.176470 5.392472 0.000000\n-2.176470 5.392472 0.000000\n0.000000 4.848694 9.397405\nSm Ge Rh\n4 4 2\ndirect\n0.994587 0.994587 0.329687 Sm\n0.005413 0.005413 0.670313 Sm\n0.811279 0.811279 0.117081 Sm\n0.188721 0.188721 0.882919 Sm\n0.648092 0.648092 0.445384 Ge\n0.351908 0.351908 0.554616 Ge\n0.518402 0.518402 0.116219 Ge\n0.481598 0.481598 0.883781 Ge\n0.725340 0.725340 0.658697 Rh\n0.274660 0.274660 0.341303 Rh\n",
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{
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0.483721 Si\n0.350408 0.330695 0.016279 Si\n0.480190 0.200642 0.449431 Si\n0.980190 0.700642 0.050569 Si\n0.519810 0.799358 0.550569 Si\n0.019810 0.299358 0.949431 Si\n0.150855 0.557548 0.409270 Si\n0.650855 0.057548 0.090730 Si\n0.849145 0.442452 0.590730 Si\n0.349145 0.942452 0.909270 Si\n0.468029 0.520778 0.386839 Si\n0.968029 0.020778 0.113161 Si\n0.531971 0.479222 0.613161 Si\n0.031971 0.979222 0.886839 Si\n0.259042 0.381906 0.364910 Bi\n0.759042 0.881906 0.135090 Bi\n0.740958 0.618094 0.635090 Bi\n0.240958 0.118094 0.864910 Bi\n0.016848 0.368917 0.311006 Te\n0.516848 0.868917 0.188994 Te\n0.983152 0.631083 0.688994 Te\n0.483152 0.131083 0.811006 Te\n0.142265 0.326477 0.441505 Te\n0.642265 0.826477 0.058495 Te\n0.857735 0.673523 0.558495 Te\n0.357735 0.173523 0.941505 Te\n0.351581 0.524235 0.271617 H\n0.851581 0.024235 0.228383 H\n0.648419 0.475765 0.728383 H\n0.148419 0.975765 0.771617 H\n0.350976 0.590853 0.232709 H\n0.850976 0.090853 0.267291 H\n0.649024 0.409147 0.767291 H\n0.149024 0.909147 0.732709 H\n0.401632 0.501838 0.220992 H\n0.901632 0.001838 0.279008 H\n0.598368 0.498162 0.779008 H\n0.098368 0.998162 0.720992 H\n0.062594 0.627122 0.251596 H\n0.562594 0.127122 0.248404 H\n0.937406 0.372878 0.748404 H\n0.437406 0.872878 0.751596 H\n0.054590 0.560900 0.290967 H\n0.554590 0.060900 0.209033 H\n0.945410 0.439100 0.709033 H\n0.445410 0.939100 0.790967 H\n0.929985 0.561119 0.251721 H\n0.429985 0.061119 0.248279 H\n0.070015 0.438881 0.748279 H\n0.570015 0.938881 0.751721 H\n0.187061 0.503582 0.150540 H\n0.687061 0.003582 0.349460 H\n0.812939 0.496418 0.849460 H\n0.312939 0.996418 0.650540 H\n0.142797 0.592087 0.165440 H\n0.642797 0.092087 0.334560 H\n0.857203 0.407913 0.834560 H\n0.357203 0.907913 0.665440 H\n0.015072 0.523845 0.161716 H\n0.515072 0.023845 0.338284 H\n0.984928 0.476155 0.838284 H\n0.484928 0.976155 0.661716 H\n0.666287 0.409004 0.192329 H\n0.166287 0.909004 0.307671 H\n0.333713 0.590996 0.807671 H\n0.833713 0.090996 0.692329 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"nsites": 444,
"nelements": 5,
"elements": [
"Si",
"Bi",
"Te",
"H",
"C"
],
"chemical_system": "Bi-C-H-Si-Te",
"density": 1.2353650532105733,
"density_atomic": 0.07380481634228052,
"volume": 6015.867554508715,
"volume_molar": 8.159549821344248,
"formula_full": "Si40 Bi4 Te8 H292 C100",
"formula_reduced": "Si10BiTe2H73C25",
"formula_anonymous": "AB2C10D25E73",
"energy": -2255.56984229,
"energy_per_atom": -5.08011225740991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2255.56984229,
"band_gap": 1.9396,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.583000Z",
"spacegroup": 14
},
{
"id": "mp-850995",
"created_at": "2022-09-04T14:45:27.013668Z",
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{
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"structure_string": "Cs2 K4 Fe6 P8 Cl2 O28\n1.0\n-5.545894 7.624846 0.090731\n-0.027547 -0.058320 9.835750\n4.930007 7.612641 2.665280\nCs K Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.250006 0.999997 0.250001 Cs\n0.749993 0.000003 0.749999 Cs\n0.971592 0.671048 0.116766 K\n0.471597 0.671042 0.616841 K\n0.028394 0.328979 0.883140 K\n0.528412 0.328963 0.383230 K\n0.749995 0.999950 0.249974 Fe\n0.280360 0.411475 0.110263 Fe\n0.219560 0.588501 0.389723 Fe\n0.249951 0.999959 0.750016 Fe\n0.780433 0.411541 0.610203 Fe\n0.719567 0.588499 0.889795 Fe\n0.075911 0.705455 0.707103 P\n0.575811 0.705540 0.207118 P\n0.924092 0.294417 0.292963 P\n0.424098 0.294520 0.792891 P\n0.909711 0.745759 0.493321 P\n0.409795 0.745743 0.993289 P\n0.090201 0.254289 0.506745 P\n0.590287 0.254271 0.006689 P\n0.999988 0.000009 0.999980 Cl\n0.500009 0.999996 0.500020 Cl\n0.995859 0.806606 0.591493 O\n0.495828 0.806715 0.091434 O\n0.004157 0.193293 0.408560 O\n0.504149 0.193395 0.908493 O\n0.943423 0.619646 0.854912 O\n0.443430 0.619827 0.354894 O\n0.056662 0.380111 0.145102 O\n0.556571 0.380361 0.645095 O\n0.168190 0.807309 0.743849 O\n0.668268 0.807431 0.243707 O\n0.831735 0.192574 0.256298 O\n0.331794 0.192692 0.756154 O\n0.171344 0.608515 0.617560 O\n0.671229 0.608543 0.117567 O\n0.828784 0.391465 0.382402 O\n0.328601 0.391537 0.882410 O\n0.792783 0.621866 0.618733 O\n0.293005 0.621753 0.118727 O\n0.207045 0.378237 0.381287 O\n0.707248 0.378165 0.881242 O\n0.034904 0.690740 0.373046 O\n0.535016 0.690834 0.872975 O\n0.964994 0.309172 0.627020 O\n0.465219 0.309267 0.126977 O\n0.841520 0.872976 0.421896 O\n0.341439 0.872854 0.921852 O\n0.158537 0.127139 0.578161 O\n0.658501 0.127021 0.078084 O\n",
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}