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{
"id": "mp-1258739",
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"structure_string": "Al14 Cu3 S24\n1.0\n3.527656 6.078377 0.000000\n-3.527656 6.078377 0.000000\n0.000000 0.028321 17.356902\nAl Cu S\n14 3 24\ndirect\n0.340586 0.818965 0.165031 Al\n0.005717 0.489199 0.499192 Al\n0.673961 0.151822 0.830881 Al\n0.500003 0.500003 0.006139 Al\n0.164376 0.164376 0.340331 Al\n0.836074 0.836074 0.667859 Al\n0.818965 0.340586 0.165031 Al\n0.489199 0.005717 0.499192 Al\n0.151822 0.673961 0.830881 Al\n0.340474 0.340474 0.164977 Al\n0.674189 0.674189 0.830797 Al\n0.831314 0.831314 0.294541 Al\n0.494038 0.494038 0.623699 Al\n0.166425 0.166425 0.958625 Al\n0.833494 0.833494 0.041410 Cu\n0.502926 0.502926 0.376911 Cu\n0.166499 0.166499 0.705734 Cu\n0.657419 0.657419 0.085753 S\n0.323932 0.323932 0.418072 S\n0.991502 0.991502 0.753305 S\n0.185213 0.657346 0.085606 S\n0.851362 0.326487 0.418772 S\n0.519165 0.989309 0.752400 S\n0.499603 0.499603 0.242994 S\n0.169397 0.169397 0.577605 S\n0.833340 0.833340 0.909812 S\n0.657346 0.185213 0.085606 S\n0.326487 0.851362 0.418772 S\n0.989309 0.519165 0.752400 S\n0.012433 0.476498 0.246060 S\n0.674932 0.146053 0.581599 S\n0.344374 0.811141 0.914350 S\n0.166565 0.166565 0.091063 S\n0.831900 0.831900 0.423371 S\n0.500478 0.500478 0.759786 S\n0.476498 0.012433 0.246060 S\n0.146053 0.674932 0.581599 S\n0.811141 0.344374 0.914350 S\n0.010837 0.010837 0.246527 S\n0.677093 0.677093 0.580996 S\n0.344476 0.344476 0.914185 S\n",
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"formula_full": "Al14 Cu3 S24",
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"spacegroup": 8
},
{
"id": "mp-569102",
"created_at": "2022-09-04T14:40:05.722541Z",
"structure_string": "Al14 C6 N6\n1.0\n1.625683 -2.815766 0.000000\n1.625683 2.815766 0.000000\n0.000000 0.000000 32.079336\nAl C N\n14 6 6\ndirect\n0.000000 0.000000 0.111106 Al\n0.000000 0.000000 0.891734 Al\n0.000000 0.000000 0.611106 Al\n0.666667 0.333333 0.183624 Al\n0.666667 0.333333 0.469847 Al\n0.000000 0.000000 0.741368 Al\n0.666667 0.333333 0.031654 Al\n0.666667 0.333333 0.312961 Al\n0.000000 0.000000 0.391734 Al\n0.333333 0.666667 0.969847 Al\n0.333333 0.666667 0.531654 Al\n0.333333 0.666667 0.812961 Al\n0.333333 0.666667 0.683624 Al\n0.000000 0.000000 0.241368 Al\n0.333333 0.666667 0.751970 C\n0.000000 0.000000 0.999797 C\n0.666667 0.333333 0.251970 C\n0.000000 0.000000 0.499797 C\n0.000000 0.000000 0.171202 C\n0.000000 0.000000 0.671202 C\n0.666667 0.333333 0.412123 N\n0.333333 0.666667 0.912123 N\n0.000000 0.000000 0.834008 N\n0.000000 0.000000 0.334008 N\n0.333333 0.666667 0.588508 N\n0.666667 0.333333 0.088508 N\n",
"nsites": 26,
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"elements": [
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"C",
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],
"chemical_system": "Al-C-N",
"density": 3.018403189245225,
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"volume": 293.6890746533051,
"volume_molar": 6.80244979706289,
"formula_full": "Al14 C6 N6",
"formula_reduced": "Al7(CN)3",
"formula_anonymous": "A3B3C7",
"energy": -175.6099776,
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"updated_at": "2021-11-28T01:34:50.408000Z",
"spacegroup": 186
},
{
"id": "mp-706657",
"created_at": "2022-09-04T14:41:15.296588Z",
"structure_string": "Al13 Si5 H18 Cl1 O38\n1.0\n0.000000 7.039081 7.039081\n7.039081 0.000000 7.039081\n7.039081 7.039081 0.000000\nAl Si H Cl O\n13 5 18 1 38\ndirect\n0.765700 0.406418 0.062182 Al\n0.406418 0.765700 0.062182 Al\n0.765700 0.765700 0.062182 Al\n0.765700 0.765700 0.406418 Al\n0.765700 0.406418 0.765700 Al\n0.765700 0.062182 0.406418 Al\n0.750000 0.750000 0.750000 Al\n0.406418 0.765700 0.765700 Al\n0.406418 0.062182 0.765700 Al\n0.765700 0.062182 0.765700 Al\n0.062182 0.765700 0.406418 Al\n0.062182 0.406418 0.765700 Al\n0.062182 0.765700 0.765700 Al\n0.113295 0.113295 0.113295 Si\n0.660116 0.113295 0.113295 Si\n0.250000 0.250000 0.250000 Si\n0.113295 0.113295 0.660116 Si\n0.113295 0.660116 0.113295 Si\n0.480184 0.480184 0.130246 H\n0.909386 0.480184 0.130246 H\n0.651869 0.348131 0.348131 H\n0.480184 0.909386 0.130246 H\n0.651869 0.348131 0.651869 H\n0.348131 0.651869 0.348131 H\n0.651869 0.651869 0.348131 H\n0.909386 0.480184 0.480184 H\n0.348131 0.651869 0.651869 H\n0.480184 0.480184 0.909386 H\n0.480184 0.909386 0.480184 H\n0.480184 0.130246 0.480184 H\n0.909386 0.130246 0.480184 H\n0.480184 0.130246 0.909386 H\n0.348131 0.348131 0.651869 H\n0.130246 0.480184 0.480184 H\n0.130246 0.909386 0.480184 H\n0.130246 0.480184 0.909386 H\n0.500000 0.500000 0.500000 Cl\n0.722221 0.277779 0.277779 O\n0.544773 0.544773 0.099538 O\n0.810915 0.544773 0.099538 O\n0.544773 0.810915 0.099538 O\n0.277779 0.722221 0.277779 O\n0.722221 0.722221 0.277779 O\n0.722221 0.277779 0.722221 O\n0.275296 0.001993 0.001993 O\n0.720718 0.001993 0.001993 O\n0.810915 0.544773 0.544773 O\n0.001993 0.001993 0.275296 O\n0.001993 0.275296 0.001993 O\n0.720718 0.001993 0.275296 O\n0.720718 0.275296 0.001993 O\n0.824732 0.824732 0.525805 O\n0.824732 0.525805 0.824732 O\n0.544773 0.544773 0.810915 O\n0.544773 0.810915 0.544773 O\n0.182681 0.182681 0.182681 O\n0.451958 0.182681 0.182681 O\n0.277779 0.722221 0.722221 O\n0.182681 0.451958 0.182681 O\n0.182681 0.182681 0.451958 O\n0.544773 0.099538 0.544773 O\n0.810915 0.099538 0.544773 O\n0.525805 0.824732 0.824732 O\n0.824732 0.824732 0.824732 O\n0.275296 0.720718 0.001993 O\n0.001993 0.001993 0.720718 O\n0.275296 0.001993 0.720718 O\n0.001993 0.720718 0.001993 O\n0.544773 0.099538 0.810915 O\n0.001993 0.275296 0.720718 O\n0.001993 0.720718 0.275296 O\n0.277779 0.277779 0.722221 O\n0.099538 0.544773 0.544773 O\n0.099538 0.810915 0.544773 O\n0.099538 0.544773 0.810915 O\n",
"nsites": 75,
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"elements": [
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"Si",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-O-Si",
"density": 2.744165791653838,
"density_atomic": 0.10751854521641323,
"volume": 697.5540810103045,
"volume_molar": 5.6010251514086615,
"formula_full": "Al13 Si5 H18 Cl1 O38",
"formula_reduced": "Al13Si5H18ClO38",
"formula_anonymous": "AB5C13D18E38",
"energy": -521.6425870099999,
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"updated_at": "2021-11-28T01:35:26.053000Z",
"spacegroup": 216
},
{
"id": "mp-534982",
"created_at": "2022-09-04T14:46:02.019223Z",
"structure_string": "Al13 Si5 H14 Cl1 O34 F4\n1.0\n9.873647 0.000000 0.000000\n4.914669 8.584817 0.000000\n4.886615 2.796800 8.133117\nAl Si H Cl O F\n13 5 14 1 34 4\ndirect\n0.233475 0.601038 0.228235 Al\n0.593697 0.234783 0.236853 Al\n0.935436 0.245774 0.231187 Al\n0.227290 0.939743 0.233535 Al\n0.233668 0.228162 0.600187 Al\n0.939250 0.599862 0.213289 Al\n0.597007 0.939787 0.230187 Al\n0.232617 0.236344 0.936938 Al\n0.940417 0.215916 0.606662 Al\n0.233361 0.934961 0.595825 Al\n0.594145 0.231383 0.938296 Al\n0.234494 0.593233 0.934077 Al\n0.247033 0.252974 0.248275 Al\n0.886512 0.886580 0.342328 Si\n0.751038 0.745148 0.746812 Si\n0.343862 0.884193 0.885342 Si\n0.885798 0.339304 0.888141 Si\n0.884380 0.882205 0.882342 Si\n0.650703 0.355871 0.345070 H\n0.353597 0.650839 0.347859 H\n0.654108 0.650583 0.320081 H\n0.352051 0.346474 0.650923 H\n0.650884 0.326079 0.651361 H\n0.337262 0.646876 0.646835 H\n0.988881 0.486785 0.483935 H\n0.487968 0.063582 0.488318 H\n0.797277 0.529551 0.528313 H\n0.525752 0.811719 0.521124 H\n0.507470 0.065904 0.913133 H\n0.056767 0.466583 0.008237 H\n0.527457 0.521812 0.818900 H\n0.497183 0.496102 0.067890 H\n0.500717 0.499946 0.499413 Cl\n0.999632 0.726598 0.273941 O\n0.726202 0.998976 0.275241 O\n0.996915 0.999047 0.282968 O\n0.275170 0.996551 0.726986 O\n0.999143 0.271148 0.727597 O\n0.813560 0.808848 0.545857 O\n0.548194 0.812722 0.811502 O\n0.724391 0.275445 0.999137 O\n0.279203 0.724584 0.996302 O\n0.813703 0.543388 0.811768 O\n0.815912 0.813827 0.815065 O\n0.999644 0.271917 0.999393 O\n0.281771 0.995647 0.998531 O\n0.453711 0.455874 0.187880 O\n0.999079 0.992699 0.722806 O\n0.450085 0.184113 0.455509 O\n0.721320 0.275479 0.285291 O\n0.274946 0.721232 0.286052 O\n0.001396 0.730371 0.992328 O\n0.723719 0.995697 0.995702 O\n0.916081 0.450404 0.187205 O\n0.273033 0.285749 0.719797 O\n0.719267 0.719750 0.283219 O\n0.457299 0.904112 0.456317 O\n0.906715 0.466790 0.470023 O\n0.283413 0.717615 0.715976 O\n0.721388 0.283430 0.717498 O\n0.457531 0.182974 0.899950 O\n0.174346 0.450424 0.923787 O\n0.177149 0.167274 0.180058 O\n0.457400 0.455198 0.899737 O\n0.472865 0.172954 0.174533 O\n0.176209 0.476556 0.178805 O\n0.170378 0.175774 0.475154 O\n0.179417 0.453330 0.455428 F\n0.451838 0.901992 0.193099 F\n0.193712 0.906145 0.450362 F\n0.902706 0.195269 0.457297 F\n",
"nsites": 71,
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"elements": [
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"volume": 689.3910774628888,
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"formula_full": "Al13 Si5 H14 Cl1 O34 F4",
"formula_reduced": "Al13Si5H14Cl(O17F2)2",
"formula_anonymous": "AB4C5D13E14F34",
"energy": -497.09604773000007,
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"updated_at": "2021-11-28T01:37:20.489000Z",
"spacegroup": 1
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{
"id": "mp-1198152",
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"structure_string": "Al13 Si5 Cl1 O38\n1.0\n0.000000 6.991392 6.991392\n6.991392 0.000000 6.991392\n6.991392 6.991392 0.000000\nAl Si Cl O\n13 5 1 38\ndirect\n0.767477 0.400715 0.064330 Al\n0.767477 0.767477 0.064330 Al\n0.400715 0.767477 0.064330 Al\n0.767477 0.064330 0.400715 Al\n0.400715 0.064330 0.767477 Al\n0.767477 0.064330 0.767477 Al\n0.064330 0.767477 0.767477 Al\n0.064330 0.400715 0.767477 Al\n0.064330 0.767477 0.400715 Al\n0.400715 0.767477 0.767477 Al\n0.767477 0.767477 0.400715 Al\n0.767477 0.400715 0.767477 Al\n0.750000 0.750000 0.750000 Al\n0.116313 0.116313 0.651060 Si\n0.116313 0.651060 0.116313 Si\n0.651060 0.116313 0.116313 Si\n0.116313 0.116313 0.116313 Si\n0.250000 0.250000 0.250000 Si\n0.500000 0.500000 0.500000 Cl\n0.825391 0.825391 0.523827 O\n0.825391 0.523827 0.825391 O\n0.523827 0.825391 0.825391 O\n0.825391 0.825391 0.825391 O\n0.183184 0.183184 0.450448 O\n0.183184 0.450448 0.183184 O\n0.450448 0.183184 0.183184 O\n0.183184 0.183184 0.183184 O\n0.280208 0.280208 0.719792 O\n0.719792 0.280208 0.719792 O\n0.280208 0.719792 0.719792 O\n0.719792 0.719792 0.280208 O\n0.280208 0.719792 0.280208 O\n0.719792 0.280208 0.280208 O\n0.555174 0.796174 0.093478 O\n0.555174 0.555174 0.093478 O\n0.796174 0.555174 0.093478 O\n0.555174 0.093478 0.796174 O\n0.796174 0.093478 0.555174 O\n0.555174 0.093478 0.555174 O\n0.093478 0.555174 0.555174 O\n0.093478 0.796174 0.555174 O\n0.093478 0.555174 0.796174 O\n0.796174 0.555174 0.555174 O\n0.555174 0.555174 0.796174 O\n0.555174 0.796174 0.555174 O\n0.002218 0.275804 0.719759 O\n0.002218 0.002218 0.719759 O\n0.275804 0.002218 0.719759 O\n0.002218 0.719759 0.275804 O\n0.275804 0.719759 0.002218 O\n0.002218 0.719759 0.002218 O\n0.719759 0.002218 0.002218 O\n0.719759 0.275804 0.002218 O\n0.719759 0.002218 0.275804 O\n0.275804 0.002218 0.002218 O\n0.002218 0.002218 0.275804 O\n0.002218 0.275804 0.002218 O\n",
"nsites": 57,
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"elements": [
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"chemical_system": "Al-Cl-O-Si",
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"formula_full": "Al13 Si5 Cl1 O38",
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"spacegroup": 216
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{
"id": "mp-669546",
"created_at": "2022-09-04T14:41:09.456439Z",
"structure_string": "Al13 Pd13\n1.0\n4.887645 -7.890397 0.000000\n4.887645 7.890397 0.000000\n-7.850260 0.000000 4.951853\nAl Pd\n13 13\ndirect\n0.097950 0.346031 0.054748 Al\n0.155460 0.753118 0.598540 Al\n0.598540 0.155460 0.753118 Al\n0.844540 0.246882 0.401460 Al\n0.401460 0.844540 0.246882 Al\n0.346031 0.054748 0.097950 Al\n0.945252 0.902050 0.653969 Al\n0.246882 0.401460 0.844540 Al\n0.653969 0.945252 0.902050 Al\n0.753118 0.598540 0.155460 Al\n0.054748 0.097950 0.346031 Al\n0.500000 0.500000 0.500000 Al\n0.902050 0.653969 0.945252 Al\n0.554375 0.597354 0.843733 Pd\n0.445625 0.402646 0.156267 Pd\n0.098782 0.655351 0.251924 Pd\n0.748076 0.901218 0.344649 Pd\n0.251924 0.098782 0.655351 Pd\n0.901218 0.344649 0.748076 Pd\n0.402646 0.156267 0.445625 Pd\n0.156267 0.445625 0.402646 Pd\n0.655351 0.251924 0.098782 Pd\n0.344649 0.748076 0.901218 Pd\n0.843733 0.554375 0.597354 Pd\n0.000000 0.000000 0.000000 Pd\n0.597354 0.843733 0.554375 Pd\n",
"nsites": 26,
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"elements": [
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"formula_full": "Al13 Pd13",
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{
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{
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}