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{
"id": "mp-677704",
"created_at": "2022-09-04T14:42:12.981394Z",
"structure_string": "Sb4 H20 C6 N2 Cl18\n1.0\n10.096801 0.000000 0.000000\n0.642441 11.588088 0.000000\n0.755697 0.804963 11.789688\nSb H C N Cl\n4 20 6 2 18\ndirect\n0.057843 0.989992 0.013660 Sb\n0.682355 0.884336 0.618892 Sb\n0.411923 0.928874 0.538057 Sb\n0.783616 0.959745 0.077689 Sb\n0.424770 0.337118 0.566052 H\n0.685225 0.583651 0.469066 H\n0.726522 0.822059 0.357531 H\n0.095865 0.278004 0.324092 H\n0.647659 0.604977 0.418299 H\n0.657952 0.835273 0.385190 H\n0.332822 0.102897 0.280759 H\n0.375916 0.508721 0.398322 H\n0.774102 0.109640 0.021747 H\n0.891544 0.329313 0.350517 H\n0.414240 0.349180 0.068421 H\n0.903990 0.344577 0.288061 H\n0.889847 0.500654 0.100322 H\n0.690284 0.213227 0.232143 H\n0.084519 0.900894 0.133912 H\n0.081645 0.669129 0.068537 H\n0.633488 0.321366 0.152250 H\n0.240373 0.728516 0.089527 H\n0.233713 0.619930 0.987823 H\n0.946547 0.253114 0.972411 H\n0.032878 0.643566 0.771757 C\n0.622241 0.719967 0.689568 C\n0.993769 0.325628 0.919458 C\n0.066152 0.460825 0.512794 C\n0.179438 0.691020 0.030029 C\n0.519013 0.362370 0.599102 C\n0.606580 0.265791 0.220681 N\n0.185524 0.286050 0.276154 N\n0.152416 0.800885 0.915332 Cl\n0.475812 0.398637 0.980577 Cl\n0.881666 0.632750 0.828109 Cl\n0.064339 0.275719 0.798796 Cl\n0.679621 0.977008 0.797839 Cl\n0.294794 0.992625 0.704540 Cl\n0.546895 0.274012 0.715281 Cl\n0.486477 0.644830 0.686144 Cl\n0.906319 0.441598 0.570846 Cl\n0.453178 0.116852 0.451904 Cl\n0.068408 0.588670 0.431375 Cl\n0.600939 0.356001 0.334371 Cl\n0.467826 0.740597 0.227807 Cl\n0.874333 0.055573 0.236404 Cl\n0.284114 0.021334 0.228692 Cl\n0.890109 0.754029 0.194163 Cl\n0.135292 0.343922 0.151025 Cl\n0.502207 0.607955 0.127970 Cl\n",
"nsites": 50,
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"C",
"N",
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"volume_molar": 16.614175416206617,
"formula_full": "Sb4 H20 C6 N2 Cl18",
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"energy": -183.44029882,
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"updated_at": "2021-11-28T01:35:36.939000Z",
"spacegroup": 1
},
{
"id": "mp-1213572",
"created_at": "2022-09-04T14:40:58.471886Z",
"structure_string": "Cs4 W12 Cl28\n1.0\n5.117288 -8.863403 0.000000\n5.117288 8.863403 0.000000\n0.000000 0.000000 15.207642\nCs W Cl\n4 12 28\ndirect\n0.000000 0.000000 0.995488 Cs\n0.000000 0.000000 0.495488 Cs\n0.666667 0.333333 0.710371 Cs\n0.333333 0.666667 0.210371 Cs\n0.486899 0.675542 0.783227 W\n0.188643 0.513101 0.783227 W\n0.811357 0.324458 0.283227 W\n0.324458 0.811357 0.783227 W\n0.675542 0.486899 0.283227 W\n0.513101 0.188643 0.283227 W\n0.476575 0.820557 0.641860 W\n0.343982 0.523425 0.641860 W\n0.656018 0.179443 0.141860 W\n0.179443 0.656018 0.641860 W\n0.820557 0.476575 0.141860 W\n0.523425 0.343982 0.141860 W\n0.628403 0.689023 0.642884 Cl\n0.060621 0.371597 0.642884 Cl\n0.939379 0.310977 0.142884 Cl\n0.310977 0.939379 0.642884 Cl\n0.689023 0.628403 0.142884 Cl\n0.371597 0.060621 0.142884 Cl\n0.987623 0.310634 0.868874 Cl\n0.323012 0.012377 0.868874 Cl\n0.676988 0.689366 0.368874 Cl\n0.689366 0.676988 0.868874 Cl\n0.310634 0.987623 0.368874 Cl\n0.012377 0.323012 0.368874 Cl\n0.666667 0.333333 0.010042 Cl\n0.333333 0.666667 0.510042 Cl\n0.666667 0.333333 0.414202 Cl\n0.333333 0.666667 0.914202 Cl\n0.609393 0.958160 0.781842 Cl\n0.348767 0.390607 0.781842 Cl\n0.651233 0.041840 0.281842 Cl\n0.041840 0.651233 0.781842 Cl\n0.958160 0.609393 0.281842 Cl\n0.390607 0.348767 0.281842 Cl\n0.667431 0.032353 0.555678 Cl\n0.364922 0.332569 0.555678 Cl\n0.635078 0.967647 0.055678 Cl\n0.967647 0.635078 0.555678 Cl\n0.032353 0.667431 0.055678 Cl\n0.332569 0.364922 0.055678 Cl\n",
"nsites": 44,
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"elements": [
"Cs",
"W",
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],
"chemical_system": "Cl-Cs-W",
"density": 4.490250974115556,
"density_atomic": 0.03189484123053989,
"volume": 1379.5334387138819,
"volume_molar": 18.881237616049614,
"formula_full": "Cs4 W12 Cl28",
"formula_reduced": "CsW3Cl7",
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"energy": -270.8675993,
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"updated_at": "2021-11-28T01:35:08.527000Z",
"spacegroup": 159
},
{
"id": "mp-1199517",
"created_at": "2022-09-04T14:48:27.633498Z",
"structure_string": "Pr28 Si20 Ni8\n1.0\n4.310362 0.000000 0.000000\n0.000000 13.751319 0.000000\n0.000000 0.000000 23.275700\nPr Si Ni\n28 20 8\ndirect\n0.250000 0.883475 0.979462 Pr\n0.250000 0.616525 0.479462 Pr\n0.750000 0.116525 0.020538 Pr\n0.750000 0.383475 0.520538 Pr\n0.250000 0.473971 0.633210 Pr\n0.250000 0.026029 0.133210 Pr\n0.750000 0.526029 0.366790 Pr\n0.750000 0.973971 0.866790 Pr\n0.250000 0.749125 0.618286 Pr\n0.250000 0.750875 0.118286 Pr\n0.750000 0.250875 0.381714 Pr\n0.750000 0.249125 0.881714 Pr\n0.250000 0.599845 0.775396 Pr\n0.250000 0.900155 0.275396 Pr\n0.750000 0.400155 0.224604 Pr\n0.750000 0.099845 0.724604 Pr\n0.250000 0.456791 0.931870 Pr\n0.250000 0.043209 0.431870 Pr\n0.750000 0.543209 0.068130 Pr\n0.750000 0.956791 0.568130 Pr\n0.250000 0.190097 0.603498 Pr\n0.250000 0.309903 0.103498 Pr\n0.750000 0.809903 0.396502 Pr\n0.750000 0.690097 0.896502 Pr\n0.250000 0.334495 0.762203 Pr\n0.250000 0.165505 0.262203 Pr\n0.750000 0.665505 0.237797 Pr\n0.750000 0.834495 0.737797 Pr\n0.250000 0.841277 0.495621 Si\n0.250000 0.658723 0.995621 Si\n0.750000 0.158723 0.504379 Si\n0.750000 0.341277 0.004379 Si\n0.250000 0.104905 0.927181 Si\n0.250000 0.395095 0.427181 Si\n0.750000 0.895095 0.072819 Si\n0.750000 0.604905 0.572819 Si\n0.250000 0.121243 0.820296 Si\n0.250000 0.378757 0.320296 Si\n0.750000 0.878757 0.179704 Si\n0.750000 0.621243 0.679704 Si\n0.250000 0.965942 0.666843 Si\n0.250000 0.534058 0.166843 Si\n0.750000 0.034058 0.333157 Si\n0.750000 0.465942 0.833157 Si\n0.250000 0.818557 0.835878 Si\n0.250000 0.681443 0.335878 Si\n0.750000 0.181443 0.164122 Si\n0.750000 0.318557 0.664122 Si\n0.250000 0.256002 0.980284 Ni\n0.250000 0.243998 0.480284 Ni\n0.750000 0.743998 0.019716 Ni\n0.750000 0.756002 0.519716 Ni\n0.250000 0.967184 0.771986 Ni\n0.250000 0.532816 0.271986 Ni\n0.750000 0.032816 0.228014 Ni\n0.750000 0.467184 0.728014 Ni\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Ni-Pr-Si",
"density": 5.990005351582173,
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"volume": 1379.6243569545577,
"volume_molar": 14.83623584554434,
"formula_full": "Pr28 Si20 Ni8",
"formula_reduced": "Pr7Si5Ni2",
"formula_anonymous": "A2B5C7",
"energy": -323.4624653,
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"updated_at": "2021-11-28T01:39:16.415000Z",
"spacegroup": 62
},
{
"id": "mp-1199172",
"created_at": "2022-09-04T14:46:56.037372Z",
"structure_string": "K18 Cu2 S16 N4 O36\n1.0\n-6.631623 6.631623 7.842959\n6.631623 -6.631623 7.842959\n6.631623 6.631623 -7.842959\nK Cu S N O\n18 2 16 4 36\ndirect\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.006999 0.506999 0.500000 K\n0.743001 0.743001 0.000000 K\n0.493001 0.993001 0.500000 K\n0.256999 0.256999 0.000000 K\n0.912648 0.625000 0.787648 K\n0.837352 0.125000 0.212352 K\n0.875000 0.087352 0.712352 K\n0.375000 0.162648 0.287648 K\n0.003517 0.946283 0.450454 K\n0.254171 0.303717 0.557234 K\n0.495829 0.553063 0.549546 K\n0.746483 0.696937 0.442766 K\n0.446937 0.996483 0.942766 K\n0.696283 0.253517 0.950454 K\n0.053717 0.504171 0.057234 K\n0.303063 0.745829 0.049546 K\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.960508 0.254800 0.555440 S\n0.050640 0.995200 0.205708 S\n0.699360 0.405068 0.444560 S\n0.789492 0.844932 0.794292 S\n0.594932 0.039492 0.294292 S\n0.004800 0.210508 0.055440 S\n0.745200 0.300640 0.705708 S\n0.155068 0.949360 0.944560 S\n0.100931 0.387215 0.769605 S\n0.132390 0.862785 0.213716 S\n0.617610 0.331326 0.230395 S\n0.649069 0.918674 0.786284 S\n0.668674 0.899069 0.286284 S\n0.137215 0.350931 0.269605 S\n0.612785 0.382390 0.713716 S\n0.081326 0.867610 0.730395 S\n0.361356 0.125000 0.736356 N\n0.388644 0.625000 0.263644 N\n0.375000 0.638644 0.763644 N\n0.875000 0.611356 0.236356 N\n0.404744 0.201327 0.867863 O\n0.416536 0.048673 0.703417 O\n0.333464 0.536880 0.132137 O\n0.345256 0.713120 0.296583 O\n0.463120 0.595256 0.796583 O\n0.951327 0.654744 0.367863 O\n0.798673 0.666536 0.203417 O\n0.286880 0.583464 0.632137 O\n0.266821 0.125000 0.641821 O\n0.483179 0.625000 0.358179 O\n0.375000 0.733179 0.858179 O\n0.875000 0.516821 0.141821 O\n0.081831 0.511428 0.815310 O\n0.053882 0.738572 0.070403 O\n0.696118 0.266521 0.184690 O\n0.668169 0.983479 0.929597 O\n0.733479 0.918169 0.429597 O\n0.261428 0.331831 0.315310 O\n0.488572 0.303882 0.570403 O\n0.016521 0.946118 0.684690 O\n0.233275 0.411310 0.790957 O\n0.129647 0.838690 0.321965 O\n0.620353 0.442317 0.209043 O\n0.516725 0.807683 0.678035 O\n0.557683 0.766725 0.178035 O\n0.161310 0.483275 0.290957 O\n0.588690 0.379647 0.821965 O\n0.192317 0.870353 0.709043 O\n0.079164 0.325051 0.845207 O\n0.270156 0.924949 0.254113 O\n0.479844 0.233958 0.154793 O\n0.670836 0.016042 0.745887 O\n0.766042 0.920836 0.245887 O\n0.075051 0.329164 0.345207 O\n0.674949 0.520156 0.754113 O\n0.983958 0.729844 0.654793 O\n",
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"formula_full": "K18 Cu2 S16 N4 O36",
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},
{
"id": "mp-1217580",
"created_at": "2022-09-04T14:44:26.987976Z",
"structure_string": "Th14 Au51\n1.0\n6.508992 -11.273905 0.000000\n6.508992 11.273905 0.000000\n0.000000 0.000000 9.401704\nTh Au\n14 51\ndirect\n0.666667 0.333333 0.703147 Th\n0.666667 0.333333 0.296853 Th\n0.390486 0.946292 0.000000 Th\n0.555806 0.609514 0.000000 Th\n0.053708 0.444194 0.000000 Th\n0.953416 0.733908 0.000000 Th\n0.780491 0.046584 0.000000 Th\n0.266092 0.219509 0.000000 Th\n0.988901 0.189546 0.500000 Th\n0.200645 0.011099 0.500000 Th\n0.810454 0.799355 0.500000 Th\n0.343850 0.476652 0.500000 Th\n0.132802 0.656150 0.500000 Th\n0.523348 0.867198 0.500000 Th\n0.042244 0.216611 0.847568 Au\n0.174367 0.957756 0.847568 Au\n0.783389 0.825633 0.847568 Au\n0.289055 0.451369 0.848163 Au\n0.162313 0.710945 0.848163 Au\n0.548631 0.837687 0.848163 Au\n0.289055 0.451369 0.151837 Au\n0.162313 0.710945 0.151837 Au\n0.548631 0.837687 0.151837 Au\n0.042244 0.216611 0.152432 Au\n0.174367 0.957756 0.152432 Au\n0.783389 0.825633 0.152432 Au\n0.327633 0.891293 0.663628 Au\n0.563660 0.672367 0.663628 Au\n0.108707 0.436340 0.663628 Au\n0.006977 0.776693 0.663583 Au\n0.769716 0.993023 0.663583 Au\n0.223307 0.230284 0.663583 Au\n0.006977 0.776693 0.336417 Au\n0.769716 0.993023 0.336417 Au\n0.223307 0.230284 0.336417 Au\n0.327633 0.891293 0.336372 Au\n0.563660 0.672367 0.336372 Au\n0.108707 0.436340 0.336372 Au\n0.000000 0.000000 0.000000 Au\n0.333333 0.666667 0.000000 Au\n0.000000 0.000000 0.689457 Au\n0.333333 0.666667 0.688640 Au\n0.333333 0.666667 0.311360 Au\n0.000000 0.000000 0.310543 Au\n0.858392 0.259255 0.771993 Au\n0.400863 0.141608 0.771993 Au\n0.740745 0.599137 0.771993 Au\n0.474973 0.411659 0.768859 Au\n0.936686 0.525027 0.768859 Au\n0.588341 0.063314 0.768859 Au\n0.474973 0.411659 0.231141 Au\n0.936686 0.525027 0.231141 Au\n0.588341 0.063314 0.231141 Au\n0.858392 0.259255 0.228007 Au\n0.400863 0.141608 0.228007 Au\n0.740745 0.599137 0.228007 Au\n0.487057 0.096394 0.500000 Au\n0.609338 0.512943 0.500000 Au\n0.903606 0.390662 0.500000 Au\n0.846893 0.571373 0.500000 Au\n0.724480 0.153107 0.500000 Au\n0.428627 0.275520 0.500000 Au\n0.696453 0.226113 0.000000 Au\n0.529660 0.303547 0.000000 Au\n0.773887 0.470340 0.000000 Au\n",
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{
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}