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{
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{
"id": "mp-654906",
"created_at": "2022-09-04T14:47:57.174622Z",
"structure_string": "Mn2 H42 C14 S6 N2\n1.0\n9.727884 0.000000 0.000000\n-2.011150 9.728871 0.000000\n-2.955059 -5.436612 7.845454\nMn H C S N\n2 42 14 6 2\ndirect\n0.182839 0.107518 0.462361 Mn\n0.817161 0.892482 0.537639 Mn\n0.883098 0.002584 0.881114 H\n0.462431 0.665105 0.475286 H\n0.614870 0.117901 0.738079 H\n0.288401 0.486001 0.554723 H\n0.813938 0.533618 0.618540 H\n0.536451 0.528449 0.700592 H\n0.843488 0.760806 0.868545 H\n0.362828 0.348800 0.777995 H\n0.069888 0.798321 0.236663 H\n0.156512 0.239194 0.131455 H\n0.116902 0.997416 0.118886 H\n0.591820 0.883094 0.200855 H\n0.151467 0.640849 0.368076 H\n0.036141 0.855739 0.072026 H\n0.577840 0.083366 0.314435 H\n0.038820 0.745227 0.822111 H\n0.186062 0.466382 0.381460 H\n0.848533 0.359151 0.631924 H\n0.463549 0.471551 0.299408 H\n0.733192 0.256028 0.115761 H\n0.514800 0.867683 0.072505 H\n0.871943 0.593386 0.854072 H\n0.128057 0.406614 0.145928 H\n0.422160 0.916634 0.685565 H\n0.537569 0.334895 0.524714 H\n0.746244 0.338007 0.461231 H\n0.961180 0.254773 0.177889 H\n0.385891 0.729525 0.696128 H\n0.408180 0.116906 0.799145 H\n0.637172 0.651200 0.222005 H\n0.485200 0.132317 0.927495 H\n0.253756 0.661993 0.538769 H\n0.963859 0.144261 0.927974 H\n0.715215 0.368688 0.824093 H\n0.614109 0.270475 0.303872 H\n0.385130 0.882099 0.261921 H\n0.930112 0.201679 0.763337 H\n0.558489 0.633574 0.094873 H\n0.441511 0.366426 0.905127 H\n0.284785 0.631312 0.175907 H\n0.711599 0.513999 0.445277 H\n0.266808 0.743972 0.884239 H\n0.475262 0.400263 0.776049 C\n0.062490 0.279660 0.198515 C\n0.521641 0.162531 0.797949 C\n0.242618 0.594689 0.308036 C\n0.027816 0.875811 0.175553 C\n0.654184 0.385247 0.516951 C\n0.757382 0.405311 0.691964 C\n0.345816 0.614753 0.483049 C\n0.524738 0.599737 0.223951 C\n0.606389 0.204899 0.236720 C\n0.393611 0.795101 0.763280 C\n0.972184 0.124189 0.824447 C\n0.478359 0.837469 0.202051 C\n0.937510 0.720340 0.801485 C\n0.806973 0.839017 0.329975 S\n0.554360 0.783520 0.807053 S\n0.193027 0.160983 0.670025 S\n0.967277 0.179460 0.427354 S\n0.445640 0.216480 0.192947 S\n0.032723 0.820540 0.572646 S\n0.602300 0.338274 0.695489 N\n0.397700 0.661726 0.304511 N\n",
"nsites": 66,
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"elements": [
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"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-Mn-N-S",
"density": 1.2093638231057477,
"density_atomic": 0.08888838733675243,
"volume": 742.5041895513292,
"volume_molar": 6.7749465823754935,
"formula_full": "Mn2 H42 C14 S6 N2",
"formula_reduced": "MnH21C7S3N",
"formula_anonymous": "ABC3D7E21",
"energy": -222.71703064,
"energy_per_atom": -3.374500464242424,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:18.712000Z",
"spacegroup": 2
},
{
"id": "mp-1209648",
"created_at": "2022-09-04T14:47:57.176107Z",
"structure_string": "Pr4 Cu20 Sn4\n1.0\n0.000000 -5.088605 0.000000\n-8.360997 0.000000 0.000000\n0.000000 0.000000 -10.659249\nPr Cu Sn\n4 20 4\ndirect\n0.750000 0.744980 0.439118 Pr\n0.250000 0.255020 0.560882 Pr\n0.250000 0.755020 0.939118 Pr\n0.750000 0.244980 0.060882 Pr\n0.750000 0.684880 0.755353 Cu\n0.250000 0.315120 0.244647 Cu\n0.250000 0.815120 0.255353 Cu\n0.750000 0.184880 0.744647 Cu\n0.501038 0.934010 0.686952 Cu\n0.498962 0.065990 0.313048 Cu\n0.498962 0.565990 0.186952 Cu\n0.001038 0.065990 0.313048 Cu\n0.501038 0.434010 0.813048 Cu\n0.998962 0.934010 0.686952 Cu\n0.998962 0.434010 0.813048 Cu\n0.001038 0.565990 0.186952 Cu\n0.750000 0.583772 0.983085 Cu\n0.250000 0.416228 0.016915 Cu\n0.250000 0.916228 0.483085 Cu\n0.750000 0.083772 0.516915 Cu\n0.750000 0.939081 0.894366 Cu\n0.250000 0.060919 0.105634 Cu\n0.250000 0.560919 0.394366 Cu\n0.750000 0.439081 0.605634 Cu\n0.750000 0.858355 0.139120 Sn\n0.250000 0.141645 0.860880 Sn\n0.250000 0.641645 0.639120 Sn\n0.750000 0.358355 0.360880 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cu",
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],
"chemical_system": "Cu-Pr-Sn",
"density": 8.4559630359691,
"density_atomic": 0.06174113599854877,
"volume": 453.5063948395466,
"volume_molar": 9.75385480458531,
"formula_full": "Pr4 Cu20 Sn4",
"formula_reduced": "PrCu5Sn",
"formula_anonymous": "ABC5",
"energy": -123.95864959,
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"spacegroup": 62
},
{
"id": "mp-16747",
"created_at": "2022-09-04T14:47:57.198605Z",
"structure_string": "Lu3 Ag3 Pb3\n1.0\n3.731248 -6.462711 0.000000\n3.731248 6.462711 0.000000\n0.000000 0.000000 4.534609\nLu Ag Pb\n3 3 3\ndirect\n0.567828 0.000000 0.500000 Lu\n0.432172 0.432172 0.500000 Lu\n0.000000 0.567828 0.500000 Lu\n0.753921 0.753921 0.000000 Ag\n0.000000 0.246079 0.000000 Ag\n0.246079 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Pb\n0.333333 0.666667 0.000000 Pb\n0.666667 0.333333 0.000000 Pb\n",
"nsites": 9,
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"elements": [
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"Pb"
],
"chemical_system": "Ag-Lu-Pb",
"density": 11.162434842830939,
"density_atomic": 0.041153219526527965,
"volume": 218.69491873408515,
"volume_molar": 14.633462045704688,
"formula_full": "Lu3 Ag3 Pb3",
"formula_reduced": "LuAgPb",
"formula_anonymous": "ABC",
"energy": -35.88838748,
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"updated_at": "2021-11-28T01:38:17.442000Z",
"spacegroup": 189
},
{
"id": "mp-27796",
"created_at": "2022-09-04T14:47:57.208824Z",
"structure_string": "Li8 H10 Rh2\n1.0\n1.946877 -4.634823 0.000000\n1.946877 4.634823 0.000000\n0.000000 0.000000 9.292369\nLi H Rh\n8 10 2\ndirect\n0.579297 0.420703 0.385411 Li\n0.869527 0.130473 0.408137 Li\n0.869527 0.130473 0.091863 Li\n0.130473 0.869527 0.908137 Li\n0.420703 0.579297 0.614589 Li\n0.420703 0.579297 0.885411 Li\n0.579297 0.420703 0.114589 Li\n0.130473 0.869527 0.591863 Li\n0.733316 0.266684 0.250000 H\n0.266684 0.733316 0.750000 H\n0.635716 0.364284 0.609094 H\n0.364284 0.635716 0.390906 H\n0.364284 0.635716 0.109094 H\n0.635716 0.364284 0.890906 H\n0.904171 0.095829 0.620093 H\n0.095829 0.904171 0.379907 H\n0.904171 0.095829 0.879907 H\n0.095829 0.904171 0.120093 H\n0.232115 0.767885 0.250000 Rh\n0.767885 0.232115 0.750000 Rh\n",
"nsites": 20,
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"elements": [
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"density": 2.6875730195622674,
"density_atomic": 0.11926194415835756,
"volume": 167.69808794533603,
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"formula_full": "Li8 H10 Rh2",
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"spacegroup": 63
},
{
"id": "mp-1220729",
"created_at": "2022-09-04T14:47:57.210376Z",
"structure_string": "Nb2 H8 Se4\n1.0\n1.938874 3.422651 0.000000\n-1.938874 3.422651 0.000000\n0.000000 0.200134 12.535236\nNb H Se\n2 8 4\ndirect\n0.335362 0.335362 0.240882 Nb\n0.664638 0.664638 0.759118 Nb\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.669014 0.165408 0.119835 H\n0.165411 0.165411 0.122157 H\n0.165408 0.669014 0.119835 H\n0.330986 0.834592 0.880165 H\n0.834589 0.834589 0.877843 H\n0.834592 0.330986 0.880165 H\n0.335405 0.335405 0.884033 Se\n0.664595 0.664595 0.115967 Se\n0.659464 0.659464 0.375708 Se\n0.340536 0.340536 0.624292 Se\n",
"nsites": 14,
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"elements": [
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"H",
"Se"
],
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"density": 5.087482023417741,
"density_atomic": 0.08414984512052569,
"volume": 166.36988434082267,
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"formula_full": "Nb2 H8 Se4",
"formula_reduced": "Nb(H2Se)2",
"formula_anonymous": "AB2C4",
"energy": -55.93565613,
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"spacegroup": 12
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{
"id": "mp-1217566",
"created_at": "2022-09-04T14:47:57.218471Z",
"structure_string": "Ti8 Nb2 Bi14 O42\n1.0\n2.757493 29.643172 0.000000\n-2.757493 29.643172 0.000000\n0.000000 0.486557 5.433758\nTi Nb Bi O\n8 2 14 42\ndirect\n0.386829 0.466950 0.573346 Ti\n0.533050 0.613172 0.426654 Ti\n0.033139 0.113177 0.927262 Ti\n0.886823 0.966861 0.072738 Ti\n0.464493 0.535507 0.500000 Ti\n0.964627 0.035373 0.000000 Ti\n0.742628 0.832605 0.714071 Ti\n0.167394 0.257372 0.285929 Ti\n0.664430 0.760683 0.782699 Nb\n0.239317 0.335570 0.217301 Nb\n0.252268 0.247328 0.745765 Bi\n0.752672 0.747732 0.254235 Bi\n0.342128 0.329682 0.684872 Bi\n0.670318 0.657872 0.315128 Bi\n0.166772 0.161704 0.864644 Bi\n0.838296 0.833228 0.135356 Bi\n0.880815 0.878051 0.595458 Bi\n0.121949 0.119185 0.404542 Bi\n0.619391 0.621812 0.854605 Bi\n0.378188 0.380609 0.145395 Bi\n0.972558 0.951715 0.538777 Bi\n0.048285 0.027442 0.461223 Bi\n0.548203 0.527524 0.962758 Bi\n0.472476 0.451797 0.037242 Bi\n0.915522 0.658578 0.411260 O\n0.341422 0.084478 0.588740 O\n0.846488 0.579369 0.480517 O\n0.420631 0.153512 0.519483 O\n0.171553 0.817510 0.260923 O\n0.182490 0.828447 0.739077 O\n0.682480 0.328478 0.750083 O\n0.671522 0.317520 0.249917 O\n0.757034 0.877854 0.751524 O\n0.122146 0.242966 0.248476 O\n0.623694 0.739115 0.883615 O\n0.260885 0.376306 0.116385 O\n0.382786 0.551017 0.607010 O\n0.448983 0.617214 0.392990 O\n0.948661 0.117517 0.041089 O\n0.882483 0.051339 0.958911 O\n0.578804 0.280209 0.863983 O\n0.719791 0.421196 0.136017 O\n0.219728 0.921194 0.223736 O\n0.078806 0.780272 0.776264 O\n0.493453 0.062301 0.006944 O\n0.937699 0.506547 0.993056 O\n0.435022 0.009270 0.063167 O\n0.990730 0.564978 0.936833 O\n0.352096 0.442230 0.543173 O\n0.557770 0.647904 0.456827 O\n0.059112 0.146568 0.838544 O\n0.853432 0.940888 0.161456 O\n0.152083 0.721982 0.288077 O\n0.278018 0.847917 0.711923 O\n0.777970 0.347970 0.662630 O\n0.652030 0.222030 0.337370 O\n0.595435 0.120719 0.896554 O\n0.879281 0.404565 0.103446 O\n0.379077 0.904811 0.115282 O\n0.095189 0.620923 0.884718 O\n0.659113 0.840587 0.670579 O\n0.159413 0.340887 0.329421 O\n0.093646 0.620645 0.386939 O\n0.379355 0.906354 0.613061 O\n0.878900 0.406783 0.602996 O\n0.593217 0.121100 0.397004 O\n",
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"formula_full": "Ti8 Nb2 Bi14 O42",
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{
"id": "mp-1215900",
"created_at": "2022-09-04T14:47:57.225833Z",
"structure_string": "Y1 Ho1\n1.0\n1.804959 -3.126282 0.000000\n1.804959 3.126282 0.000000\n0.000000 0.000000 5.730850\nY Ho\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.500000 Ho\n",
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{
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