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{
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{
"id": "mp-1204978",
"created_at": "2022-09-04T14:43:11.946170Z",
"structure_string": "Si6 B6 H36 C12 N6 Cl12\n1.0\n6.885450 -8.997037 0.000000\n6.885450 8.997037 0.000000\n-4.870742 0.000000 10.228976\nSi B H C N Cl\n6 6 36 12 6 12\ndirect\n0.541605 0.127319 0.356052 Si\n0.356052 0.541605 0.127319 Si\n0.127319 0.356052 0.541605 Si\n0.856052 0.627319 0.041605 Si\n0.041605 0.856052 0.627319 Si\n0.627319 0.041605 0.856052 Si\n0.284186 0.121409 0.209952 B\n0.209952 0.284186 0.121409 B\n0.121409 0.209952 0.284186 B\n0.709952 0.621409 0.784186 B\n0.784186 0.709952 0.621409 B\n0.621409 0.784186 0.709952 B\n0.195118 0.072157 0.341731 H\n0.341731 0.195118 0.072157 H\n0.072157 0.341731 0.195118 H\n0.841731 0.572157 0.695118 H\n0.695118 0.841731 0.572157 H\n0.572157 0.695118 0.841731 H\n0.398120 0.006458 0.132392 H\n0.132392 0.398120 0.006458 H\n0.006458 0.132392 0.398120 H\n0.632392 0.506458 0.898120 H\n0.898120 0.632392 0.506458 H\n0.506458 0.898120 0.632392 H\n0.333368 0.951139 0.242700 H\n0.242700 0.333368 0.951139 H\n0.951139 0.242700 0.333368 H\n0.742700 0.451139 0.833368 H\n0.833368 0.742700 0.451139 H\n0.451139 0.833368 0.742700 H\n0.738887 0.321467 0.429149 H\n0.429149 0.738887 0.321467 H\n0.321467 0.429149 0.738887 H\n0.929149 0.821467 0.238887 H\n0.238887 0.929149 0.821467 H\n0.821467 0.238887 0.929149 H\n0.597034 0.347709 0.343787 H\n0.343787 0.597034 0.347709 H\n0.347709 0.343787 0.597034 H\n0.843787 0.847709 0.097034 H\n0.097034 0.843787 0.847709 H\n0.847709 0.097034 0.843787 H\n0.669610 0.252804 0.255000 H\n0.255000 0.669610 0.252804 H\n0.252804 0.255000 0.669610 H\n0.755000 0.752804 0.169610 H\n0.169610 0.755000 0.752804 H\n0.752804 0.169610 0.755000 H\n0.378161 0.039416 0.223330 C\n0.223330 0.378161 0.039416 C\n0.039416 0.223330 0.378161 C\n0.723330 0.539416 0.878161 C\n0.878161 0.723330 0.539416 C\n0.539416 0.878161 0.723330 C\n0.646975 0.276672 0.344986 C\n0.344986 0.646975 0.276672 C\n0.276672 0.344986 0.646975 C\n0.844986 0.776672 0.146975 C\n0.146975 0.844986 0.776672 C\n0.776672 0.146975 0.844986 C\n0.198124 0.126798 0.283262 N\n0.283262 0.198124 0.126798 N\n0.126798 0.283262 0.198124 N\n0.783262 0.626798 0.698124 N\n0.698124 0.783262 0.626798 N\n0.626798 0.698124 0.783262 N\n0.647245 0.002191 0.365395 Cl\n0.365395 0.647245 0.002191 Cl\n0.002191 0.365395 0.647245 Cl\n0.865395 0.502191 0.147245 Cl\n0.147245 0.865395 0.502191 Cl\n0.502191 0.147245 0.865395 Cl\n0.515143 0.175700 0.535112 Cl\n0.535112 0.515143 0.175700 Cl\n0.175700 0.535112 0.515143 Cl\n0.035112 0.675700 0.015143 Cl\n0.015143 0.035112 0.675700 Cl\n0.675700 0.015143 0.035112 Cl\n",
"nsites": 78,
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"elements": [
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"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.20971639754037,
"density_atomic": 0.061546110461372136,
"volume": 1267.3424756704119,
"volume_molar": 9.78476253796679,
"formula_full": "Si6 B6 H36 C12 N6 Cl12",
"formula_reduced": "SiBH6C2NCl2",
"formula_anonymous": "ABCD2E2F6",
"energy": -431.1454967899999,
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"band_gap": 5.1282,
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"total_magnetization": 0.0002017,
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"updated_at": "2021-11-28T01:36:10.376000Z",
"spacegroup": 161
},
{
"id": "mp-698440",
"created_at": "2022-09-04T14:47:58.708007Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n10.236609 0.000000 0.000000\n0.000000 8.459422 0.000000\n0.000000 1.191877 8.848156\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.947217 0.347863 0.754340 Si\n0.447217 0.152137 0.245660 Si\n0.052783 0.652137 0.245660 Si\n0.552783 0.847863 0.754340 Si\n0.929656 0.414092 0.057464 B\n0.429656 0.085908 0.942536 B\n0.070344 0.585908 0.942536 B\n0.570344 0.914092 0.057464 B\n0.105714 0.328032 0.950085 H\n0.605714 0.171968 0.049915 H\n0.894286 0.671968 0.049915 H\n0.394286 0.828032 0.950085 H\n0.002712 0.441182 0.557438 C\n0.502712 0.058818 0.442562 C\n0.997288 0.558818 0.442562 C\n0.497288 0.941182 0.557438 C\n0.053931 0.284295 0.589245 C\n0.553931 0.215705 0.410755 C\n0.946069 0.715705 0.410755 C\n0.446069 0.784295 0.589245 C\n0.036438 0.167869 0.696342 C\n0.536438 0.332131 0.303658 C\n0.963562 0.832131 0.303658 C\n0.463562 0.667869 0.696342 C\n0.031033 0.407920 0.920600 N\n0.531033 0.092080 0.079400 N\n0.968967 0.592080 0.079400 N\n0.468967 0.907920 0.920600 N\n0.954587 0.262121 0.215270 Cl\n0.454587 0.237879 0.784730 Cl\n0.045413 0.737879 0.784730 Cl\n0.545413 0.762121 0.215270 Cl\n0.760552 0.414518 0.975752 Cl\n0.260552 0.085482 0.024248 Cl\n0.239448 0.585482 0.024248 Cl\n0.739448 0.914518 0.975752 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Si",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.3943715898295794,
"density_atomic": 0.046984317673745384,
"volume": 766.2131064663015,
"volume_molar": 12.817342164713706,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
"energy": -219.34939916,
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"updated_at": "2021-11-28T01:38:30.938000Z",
"spacegroup": 14
},
{
"id": "mp-1199507",
"created_at": "2022-09-04T14:46:08.183015Z",
"structure_string": "Si6 B6 H18 C6 N6 Cl18\n1.0\n6.801005 -8.956928 0.000000\n6.801005 8.956928 0.000000\n-4.995275 0.000000 10.076084\nSi B H C N Cl\n6 6 18 6 6 18\ndirect\n0.540512 0.121296 0.355629 Si\n0.355629 0.540512 0.121296 Si\n0.121296 0.355629 0.540512 Si\n0.855629 0.621296 0.040512 Si\n0.040512 0.855629 0.621296 Si\n0.621296 0.040512 0.855629 Si\n0.283653 0.120523 0.206893 B\n0.206893 0.283653 0.120523 B\n0.120523 0.206893 0.283653 B\n0.706893 0.620523 0.783653 B\n0.783653 0.706893 0.620523 B\n0.620523 0.783653 0.706893 B\n0.196082 0.068910 0.339714 H\n0.339714 0.196082 0.068910 H\n0.068910 0.339714 0.196082 H\n0.839714 0.568910 0.696082 H\n0.696082 0.839714 0.568910 H\n0.568910 0.696082 0.839714 H\n0.399666 0.008384 0.126034 H\n0.126034 0.399666 0.008384 H\n0.008384 0.126034 0.399666 H\n0.626034 0.508384 0.899666 H\n0.899666 0.626034 0.508384 H\n0.508384 0.899666 0.626034 H\n0.329609 0.944447 0.230169 H\n0.230169 0.329609 0.944447 H\n0.944447 0.230169 0.329609 H\n0.730169 0.444447 0.829609 H\n0.829609 0.730169 0.444447 H\n0.444447 0.829609 0.730169 H\n0.377412 0.036832 0.216949 C\n0.216949 0.377412 0.036832 C\n0.036832 0.216949 0.377412 C\n0.716949 0.536832 0.877412 C\n0.877412 0.716949 0.536832 C\n0.536832 0.877412 0.716949 C\n0.198544 0.124600 0.281819 N\n0.281819 0.198544 0.124600 N\n0.124600 0.281819 0.198544 N\n0.781819 0.624600 0.698544 N\n0.698544 0.781819 0.624600 N\n0.624600 0.698544 0.781819 N\n0.649065 0.000168 0.364348 Cl\n0.364348 0.649065 0.000168 Cl\n0.000168 0.364348 0.649065 Cl\n0.864348 0.500168 0.149065 Cl\n0.149065 0.864348 0.500168 Cl\n0.500168 0.149065 0.864348 Cl\n0.655529 0.286809 0.338119 Cl\n0.338119 0.655529 0.286809 Cl\n0.286809 0.338119 0.655529 Cl\n0.838119 0.786809 0.155529 Cl\n0.155529 0.838119 0.786809 Cl\n0.786809 0.155529 0.838119 Cl\n0.518451 0.176905 0.535520 Cl\n0.535520 0.518451 0.176905 Cl\n0.176905 0.535520 0.518451 Cl\n0.035520 0.676905 0.018451 Cl\n0.018451 0.035520 0.676905 Cl\n0.676905 0.018451 0.035520 Cl\n",
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"elements": [
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"H",
"C",
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"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.4146063718028554,
"density_atomic": 0.04887618478381957,
"volume": 1227.591725200756,
"volume_molar": 12.321216941616987,
"formula_full": "Si6 B6 H18 C6 N6 Cl18",
"formula_reduced": "SiBH3CNCl3",
"formula_anonymous": "ABCDE3F3",
"energy": -332.56246446,
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"updated_at": "2021-11-28T01:37:28.655000Z",
"spacegroup": 161
},
{
"id": "mp-1197645",
"created_at": "2022-09-04T14:44:05.876288Z",
"structure_string": "Si4 B2 P2 H58 C18 N2\n1.0\n5.411542 -7.671492 0.000000\n5.411542 7.671492 0.000000\n0.000000 0.000000 11.598027\nSi B P H C N\n4 2 2 58 18 2\ndirect\n0.215509 0.978211 0.838728 Si\n0.978211 0.215509 0.838728 Si\n0.784491 0.021789 0.338728 Si\n0.021789 0.784491 0.338728 Si\n0.347478 0.347478 0.916704 B\n0.652522 0.652522 0.416704 B\n0.162914 0.162914 0.936960 P\n0.837086 0.837086 0.436960 P\n0.379585 0.827761 0.884512 H\n0.827761 0.379585 0.884512 H\n0.620415 0.172239 0.384512 H\n0.172239 0.620415 0.384512 H\n0.300036 0.873114 0.013523 H\n0.873114 0.300036 0.013523 H\n0.699964 0.126886 0.513523 H\n0.126886 0.699964 0.513523 H\n0.457150 0.011161 0.946265 H\n0.011161 0.457150 0.946265 H\n0.542850 0.988839 0.446265 H\n0.988839 0.542850 0.446265 H\n0.968335 0.824214 0.750506 H\n0.824214 0.968335 0.750506 H\n0.031665 0.175786 0.250506 H\n0.175786 0.031665 0.250506 H\n0.979249 0.767058 0.896454 H\n0.767058 0.979249 0.896454 H\n0.020751 0.232942 0.396454 H\n0.232942 0.020751 0.396454 H\n0.081716 0.712312 0.785634 H\n0.712312 0.081716 0.785634 H\n0.918284 0.287688 0.285634 H\n0.287688 0.918284 0.285634 H\n0.333067 0.936182 0.654053 H\n0.936182 0.333067 0.654053 H\n0.666933 0.063818 0.154053 H\n0.063818 0.666933 0.154053 H\n0.407916 0.129215 0.696690 H\n0.129215 0.407916 0.696690 H\n0.592084 0.870785 0.196690 H\n0.870785 0.592084 0.196690 H\n0.224527 0.056804 0.632680 H\n0.056804 0.224527 0.632680 H\n0.775473 0.943196 0.132680 H\n0.943196 0.775473 0.132680 H\n0.523111 0.639930 0.965825 H\n0.639930 0.523111 0.965825 H\n0.476889 0.360070 0.465825 H\n0.360070 0.476889 0.465825 H\n0.609486 0.609486 0.097406 H\n0.390514 0.390514 0.597406 H\n0.216567 0.379229 0.132180 H\n0.379229 0.216567 0.132180 H\n0.783433 0.620771 0.632180 H\n0.620771 0.783433 0.632180 H\n0.286551 0.559778 0.062089 H\n0.559778 0.286551 0.062089 H\n0.713449 0.440222 0.562089 H\n0.440222 0.713449 0.562089 H\n0.376061 0.527113 0.191419 H\n0.527113 0.376061 0.191419 H\n0.623939 0.472887 0.691419 H\n0.472887 0.623939 0.691419 H\n0.449433 0.316611 0.869261 H\n0.316611 0.449433 0.869261 H\n0.550567 0.683389 0.369261 H\n0.683389 0.550567 0.369261 H\n0.351392 0.917742 0.930125 C\n0.917742 0.351392 0.930125 C\n0.648608 0.082258 0.430125 C\n0.082258 0.648608 0.430125 C\n0.043510 0.804581 0.816509 C\n0.804581 0.043510 0.816509 C\n0.956490 0.195419 0.316509 C\n0.195419 0.956490 0.316509 C\n0.303957 0.030757 0.691668 C\n0.030757 0.303957 0.691668 C\n0.696043 0.969243 0.191668 C\n0.969243 0.696043 0.191668 C\n0.558358 0.558358 0.015535 C\n0.441642 0.441642 0.515535 C\n0.317805 0.475746 0.111513 C\n0.475746 0.317805 0.111513 C\n0.682195 0.524254 0.611513 C\n0.524254 0.682195 0.611513 C\n0.423014 0.423014 0.040854 N\n0.576986 0.576986 0.540854 N\n",
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"elements": [
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"P",
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"C",
"N"
],
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"density": 0.8597402629614056,
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"volume_molar": 6.743221603122542,
"formula_full": "Si4 B2 P2 H58 C18 N2",
"formula_reduced": "Si2BPH29C9N",
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"energy": -442.60736364,
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"updated_at": "2021-11-28T01:36:35.248000Z",
"spacegroup": 36
},
{
"id": "mp-1202405",
"created_at": "2022-09-04T14:43:10.301468Z",
"structure_string": "Si8 Bi4 As2 H76 C28 Cl4\n1.0\n9.848103 0.000000 0.000000\n-0.870165 13.161229 0.000000\n-3.241746 -1.741199 13.901607\nSi Bi As H C Cl\n8 4 2 76 28 4\ndirect\n0.010006 0.727520 0.116025 Si\n0.989994 0.272480 0.883975 Si\n0.620315 0.104420 0.369442 Si\n0.379685 0.895580 0.630558 Si\n0.712734 0.666388 0.164573 Si\n0.287266 0.333612 0.835427 Si\n0.885973 0.267719 0.377776 Si\n0.114027 0.732281 0.622224 Si\n0.764151 0.885399 0.029947 Bi\n0.235849 0.114601 0.970053 Bi\n0.693443 0.163167 0.144890 Bi\n0.306557 0.836833 0.855110 Bi\n0.534743 0.972780 0.082598 As\n0.465257 0.027220 0.917402 As\n0.867769 0.824153 0.207670 H\n0.132231 0.175847 0.792330 H\n0.804951 0.509878 0.094306 H\n0.195049 0.490122 0.905694 H\n0.627262 0.485793 0.099880 H\n0.372738 0.514207 0.900120 H\n0.668933 0.553805 0.008149 H\n0.331067 0.446195 0.991851 H\n0.774191 0.712445 0.342494 H\n0.225809 0.287555 0.657506 H\n0.699902 0.583462 0.309817 H\n0.300098 0.416538 0.690183 H\n0.878769 0.615744 0.310518 H\n0.121231 0.384256 0.689482 H\n0.481914 0.719813 0.079800 H\n0.518086 0.280187 0.920200 H\n0.465866 0.637844 0.168289 H\n0.534134 0.362156 0.831711 H\n0.524771 0.769851 0.204153 H\n0.475229 0.230149 0.795847 H\n0.027501 0.565559 0.196408 H\n0.972499 0.434441 0.803592 H\n0.192164 0.619102 0.184441 H\n0.807836 0.380898 0.815559 H\n0.116271 0.673912 0.276732 H\n0.883729 0.326088 0.723268 H\n0.166182 0.883630 0.203262 H\n0.833818 0.116370 0.796738 H\n0.240030 0.813685 0.117060 H\n0.759970 0.186315 0.882940 H\n0.107522 0.895601 0.079079 H\n0.892478 0.104399 0.920921 H\n0.086956 0.641343 0.977775 H\n0.913044 0.358657 0.022225 H\n0.911949 0.593510 0.973256 H\n0.088051 0.406490 0.026744 H\n0.946505 0.714938 0.936312 H\n0.053495 0.285062 0.063688 H\n0.639112 0.265520 0.303609 H\n0.360888 0.734480 0.696391 H\n0.028879 0.118383 0.378430 H\n0.971121 0.881617 0.621570 H\n0.109689 0.218425 0.471558 H\n0.890311 0.781575 0.528442 H\n0.967955 0.136159 0.486333 H\n0.032045 0.863841 0.513667 H\n0.810961 0.334189 0.528437 H\n0.189039 0.665811 0.471563 H\n0.964578 0.404348 0.515203 H\n0.035422 0.595652 0.484797 H\n0.797803 0.426231 0.445832 H\n0.202197 0.573769 0.554168 H\n0.910170 0.400196 0.268963 H\n0.089830 0.599804 0.731037 H\n0.074959 0.376546 0.339838 H\n0.925041 0.623454 0.660162 H\n0.993262 0.289958 0.236380 H\n0.006738 0.710042 0.763620 H\n0.805523 0.982254 0.391707 H\n0.194477 0.017746 0.608293 H\n0.637938 0.920981 0.389999 H\n0.362062 0.079019 0.610001 H\n0.680524 0.947399 0.280639 H\n0.319476 0.052601 0.719361 H\n0.597831 0.218353 0.515987 H\n0.402169 0.781647 0.484013 H\n0.588077 0.087210 0.533421 H\n0.411923 0.912790 0.466579 H\n0.753367 0.154552 0.541843 H\n0.246633 0.845448 0.458157 H\n0.403835 0.063981 0.237020 H\n0.596165 0.936019 0.762980 H\n0.376894 0.029691 0.348123 H\n0.623106 0.970309 0.651877 H\n0.378603 0.160158 0.326403 H\n0.621397 0.839842 0.673597 H\n0.838772 0.770322 0.140313 C\n0.161228 0.229678 0.859687 C\n0.703627 0.542488 0.084148 C\n0.296373 0.457512 0.915852 C\n0.773915 0.642011 0.293892 C\n0.226085 0.357989 0.706108 C\n0.529117 0.702957 0.152523 C\n0.470883 0.297043 0.847477 C\n0.092349 0.637686 0.201568 C\n0.907651 0.362314 0.798432 C\n0.142063 0.841278 0.130619 C\n0.857937 0.158722 0.869381 C\n0.985047 0.662785 0.989193 C\n0.014953 0.337215 0.010807 C\n0.708125 0.202205 0.309729 C\n0.291875 0.797795 0.690271 C\n0.008915 0.176004 0.433779 C\n0.991085 0.823996 0.566221 C\n0.861166 0.366635 0.476200 C\n0.138834 0.633365 0.523800 C\n0.973071 0.339577 0.297265 C\n0.026929 0.660423 0.702735 C\n0.693696 0.976987 0.356922 C\n0.306304 0.023013 0.643078 C\n0.642975 0.145873 0.502496 C\n0.357025 0.854127 0.497504 C\n0.427039 0.088474 0.314893 C\n0.572961 0.911526 0.685107 C\n0.573954 0.748807 0.901875 Cl\n0.426046 0.251193 0.098125 Cl\n0.926268 0.058716 0.161546 Cl\n0.073732 0.941284 0.838454 Cl\n",
"nsites": 122,
"nelements": 6,
"elements": [
"Si",
"Bi",
"As",
"H",
"C",
"Cl"
],
"chemical_system": "As-Bi-C-Cl-H-Si",
"density": 1.626747263916653,
"density_atomic": 0.06770890587310255,
"volume": 1801.830917614409,
"volume_molar": 8.894163452126175,
"formula_full": "Si8 Bi4 As2 H76 C28 Cl4",
"formula_reduced": "Si4Bi2AsH38(C7Cl)2",
"formula_anonymous": "AB2C2D4E14F38",
"energy": -620.41046405,
"energy_per_atom": -5.085331672540983,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -617.95446405,
"band_gap": 2.3631,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.701000Z",
"spacegroup": 2
},
{
"id": "mp-1202078",
"created_at": "2022-09-04T14:44:25.867171Z",
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}