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{
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{
"id": "mp-1019275",
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"structure_string": "Tb2 Cu2 Sn2\n1.0\n2.272245 -3.935644 0.000000\n2.272245 3.935644 0.000000\n0.000000 0.000000 7.524396\nTb Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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{
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"structure_string": "Na1 Ca1 Sb1\n1.0\n0.000000 3.553364 3.553364\n3.553364 0.000000 3.553364\n3.553364 3.553364 0.000000\nNa Ca Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sb\n",
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},
{
"id": "mp-1228254",
"created_at": "2022-09-04T14:44:59.103506Z",
"structure_string": "Ba10 Co8 Pt2 Cl2 O26\n1.0\n2.913359 -5.046085 0.000000\n2.913359 5.046085 0.000000\n0.000000 0.000000 25.344535\nBa Co Pt Cl O\n10 8 2 2 26\ndirect\n0.333333 0.666667 0.629560 Ba\n0.666667 0.333333 0.370440 Ba\n0.666667 0.333333 0.129560 Ba\n0.333333 0.666667 0.870440 Ba\n0.333333 0.666667 0.040481 Ba\n0.666667 0.333333 0.959519 Ba\n0.666667 0.333333 0.540481 Ba\n0.333333 0.666667 0.459519 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.177906 Co\n0.666667 0.333333 0.822094 Co\n0.666667 0.333333 0.677906 Co\n0.333333 0.666667 0.322094 Co\n0.000000 0.000000 0.393065 Co\n0.000000 0.000000 0.606935 Co\n0.000000 0.000000 0.893065 Co\n0.000000 0.000000 0.106935 Co\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n0.693969 0.846984 0.551801 O\n0.153016 0.846984 0.551801 O\n0.153016 0.306031 0.551801 O\n0.306031 0.153016 0.448199 O\n0.846984 0.153016 0.448199 O\n0.846984 0.693969 0.448199 O\n0.306031 0.153016 0.051801 O\n0.846984 0.153016 0.051801 O\n0.846984 0.693969 0.051801 O\n0.693969 0.846984 0.948199 O\n0.153016 0.846984 0.948199 O\n0.153016 0.306031 0.948199 O\n0.326199 0.163100 0.651449 O\n0.836900 0.163100 0.651449 O\n0.836900 0.673801 0.651449 O\n0.673801 0.836900 0.348551 O\n0.163100 0.836900 0.348551 O\n0.163100 0.326199 0.348551 O\n0.673801 0.836900 0.151449 O\n0.163100 0.836900 0.151449 O\n0.163100 0.326199 0.151449 O\n0.326199 0.163100 0.848551 O\n0.836900 0.163100 0.848551 O\n0.836900 0.673801 0.848551 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n",
"nsites": 48,
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"elements": [
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"Pt",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Co-O-Pt",
"density": 6.065148718910384,
"density_atomic": 0.06441371512762296,
"volume": 745.1829149257662,
"volume_molar": 9.349159178395977,
"formula_full": "Ba10 Co8 Pt2 Cl2 O26",
"formula_reduced": "Ba5Co4PtClO13",
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"energy": -318.22924177000004,
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},
{
"id": "mp-542522",
"created_at": "2022-09-04T14:44:58.978138Z",
"structure_string": "Bi14 Pd1 Br16\n1.0\n11.118817 0.000000 0.000000\n-0.394943 11.258161 0.000000\n-3.598183 -5.532174 9.197918\nBi Pd Br\n14 1 16\ndirect\n0.247849 0.896702 0.994415 Bi\n0.752151 0.103298 0.005585 Bi\n0.167660 0.116391 0.899092 Bi\n0.832340 0.883609 0.100908 Bi\n0.012877 0.301639 0.091478 Bi\n0.987123 0.698361 0.908522 Bi\n0.993712 0.190326 0.295474 Bi\n0.006288 0.809674 0.704527 Bi\n0.135454 0.936745 0.234253 Bi\n0.864546 0.063255 0.765747 Bi\n0.618167 0.337610 0.470089 Bi\n0.381833 0.662390 0.529911 Bi\n0.654598 0.602956 0.215508 Bi\n0.345402 0.397044 0.784492 Bi\n0.000000 0.000000 0.000000 Pd\n0.573819 0.079568 0.217156 Br\n0.426181 0.920432 0.782844 Br\n0.856773 0.324229 0.633532 Br\n0.143227 0.675771 0.366468 Br\n0.479869 0.216047 0.566592 Br\n0.520131 0.783953 0.433408 Br\n0.373784 0.385598 0.296580 Br\n0.626216 0.614402 0.703420 Br\n0.791819 0.487965 0.387927 Br\n0.208181 0.512035 0.612073 Br\n0.802673 0.526532 0.048815 Br\n0.197327 0.473468 0.951185 Br\n0.506939 0.690009 0.019943 Br\n0.493061 0.309991 0.980057 Br\n0.833000 0.856772 0.398591 Br\n0.167000 0.143228 0.601409 Br\n",
"nsites": 31,
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"elements": [
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],
"chemical_system": "Bi-Br-Pd",
"density": 6.216876187460621,
"density_atomic": 0.026924405507305994,
"volume": 1151.3717542096922,
"volume_molar": 22.366847648189964,
"formula_full": "Bi14 Pd1 Br16",
"formula_reduced": "Bi14PdBr16",
"formula_anonymous": "AB14C16",
"energy": -110.69715881,
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"updated_at": "2021-11-28T01:36:45.703000Z",
"spacegroup": 2
},
{
"id": "mp-1214684",
"created_at": "2022-09-04T14:44:59.016038Z",
"structure_string": "Ba8 Ho4 Cl28\n1.0\n15.709076 0.000000 0.000000\n0.000000 6.902957 0.000000\n0.000000 0.126890 10.630719\nBa Ho Cl\n8 4 28\ndirect\n0.279821 0.235144 0.549164 Ba\n0.720179 0.764856 0.450836 Ba\n0.779821 0.764856 0.950836 Ba\n0.220179 0.235144 0.049164 Ba\n0.439104 0.765409 0.823643 Ba\n0.560896 0.234591 0.176357 Ba\n0.939104 0.234591 0.676357 Ba\n0.060896 0.765409 0.323643 Ba\n0.126811 0.716511 0.782071 Ho\n0.873189 0.283489 0.217929 Ho\n0.626811 0.283489 0.717929 Ho\n0.373189 0.716511 0.282071 Ho\n0.071022 0.371529 0.875686 Cl\n0.928978 0.628471 0.124314 Cl\n0.571022 0.628471 0.624314 Cl\n0.428978 0.371529 0.375686 Cl\n0.104992 0.986082 0.586547 Cl\n0.895008 0.013918 0.413453 Cl\n0.604992 0.013918 0.913453 Cl\n0.395008 0.986082 0.086547 Cl\n0.960602 0.793905 0.786931 Cl\n0.039398 0.206095 0.213069 Cl\n0.460602 0.206095 0.713069 Cl\n0.539398 0.793905 0.286931 Cl\n0.360394 0.790129 0.527299 Cl\n0.639606 0.209871 0.472701 Cl\n0.860394 0.209871 0.972701 Cl\n0.139606 0.790129 0.027299 Cl\n0.256829 0.987814 0.801766 Cl\n0.743171 0.012186 0.198234 Cl\n0.756829 0.012186 0.698234 Cl\n0.243171 0.987814 0.301766 Cl\n0.271735 0.501766 0.794507 Cl\n0.728265 0.498234 0.205493 Cl\n0.771735 0.498234 0.705493 Cl\n0.228265 0.501766 0.294507 Cl\n0.104533 0.500367 0.571720 Cl\n0.895467 0.499633 0.428280 Cl\n0.604533 0.499633 0.928280 Cl\n0.395467 0.500367 0.071720 Cl\n",
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"elements": [
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],
"chemical_system": "Ba-Cl-Ho",
"density": 3.962731067165521,
"density_atomic": 0.03469856734622236,
"volume": 1152.785347039834,
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"formula_full": "Ba8 Ho4 Cl28",
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"energy": -200.18469916,
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"updated_at": "2021-11-28T01:36:45.211000Z",
"spacegroup": 14
},
{
"id": "mp-1195960",
"created_at": "2022-09-04T14:44:59.026378Z",
"structure_string": "Ca2 H48 C12 Br4 N24 O12\n1.0\n10.332483 0.000000 0.000000\n0.000000 8.133059 0.000000\n-1.103162 0.000000 13.691237\nCa H C Br N O\n2 48 12 4 24 12\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.434155 0.694986 0.475404 H\n0.565845 0.194986 0.024596 H\n0.565845 0.305014 0.524596 H\n0.434155 0.805014 0.975404 H\n0.454547 0.654585 0.350596 H\n0.545453 0.154585 0.149404 H\n0.545453 0.345415 0.649404 H\n0.454547 0.845415 0.850596 H\n0.296555 0.537190 0.252264 H\n0.703445 0.037190 0.247736 H\n0.703445 0.462810 0.747736 H\n0.296555 0.962810 0.752264 H\n0.144785 0.489335 0.297942 H\n0.855215 0.989335 0.202058 H\n0.855215 0.510665 0.702058 H\n0.144785 0.010665 0.797942 H\n0.292698 0.334216 0.562938 H\n0.707302 0.834216 0.937062 H\n0.707302 0.665784 0.437062 H\n0.292698 0.165784 0.062938 H\n0.367928 0.139588 0.581131 H\n0.632072 0.639588 0.918869 H\n0.632072 0.860412 0.418869 H\n0.367928 0.360412 0.081131 H\n0.253461 0.908586 0.557529 H\n0.746539 0.408586 0.942471 H\n0.746539 0.091414 0.442471 H\n0.253461 0.591414 0.057529 H\n0.085864 0.908665 0.521297 H\n0.914136 0.408665 0.978703 H\n0.914136 0.091335 0.478703 H\n0.085864 0.591335 0.021297 H\n0.277962 0.644387 0.661709 H\n0.722038 0.144387 0.838291 H\n0.722038 0.355613 0.338291 H\n0.277962 0.855613 0.161709 H\n0.344032 0.517654 0.756028 H\n0.655968 0.017654 0.743972 H\n0.655968 0.482346 0.243972 H\n0.344032 0.982346 0.256028 H\n0.214999 0.344665 0.834849 H\n0.785001 0.844665 0.665151 H\n0.785001 0.655335 0.165151 H\n0.214999 0.155335 0.334849 H\n0.047897 0.331899 0.803654 H\n0.952103 0.831899 0.696346 H\n0.952103 0.668101 0.196346 H\n0.047897 0.168101 0.303654 H\n0.280281 0.583742 0.398445 C\n0.719719 0.083742 0.101555 C\n0.719719 0.416258 0.601555 C\n0.280281 0.916258 0.898445 C\n0.171015 0.137053 0.542292 C\n0.828985 0.637053 0.957708 C\n0.828985 0.862947 0.457708 C\n0.171015 0.362947 0.042292 C\n0.145491 0.496293 0.722660 C\n0.854509 0.996293 0.777340 C\n0.854509 0.503707 0.277340 C\n0.145491 0.003707 0.222660 C\n0.517142 0.363990 0.854307 Br\n0.482858 0.863990 0.645693 Br\n0.482858 0.636010 0.145693 Br\n0.517142 0.136010 0.354307 Br\n0.402301 0.644464 0.410006 N\n0.597699 0.144464 0.089994 N\n0.597699 0.355536 0.589994 N\n0.402301 0.855536 0.910006 N\n0.238537 0.528217 0.308823 N\n0.761463 0.028217 0.191177 N\n0.761463 0.471783 0.691177 N\n0.238537 0.971783 0.808823 N\n0.287102 0.209915 0.565399 N\n0.712898 0.709915 0.934601 N\n0.712898 0.790085 0.434601 N\n0.287102 0.290085 0.065399 N\n0.167874 0.971184 0.546263 N\n0.832126 0.471184 0.953737 N\n0.832126 0.028816 0.453737 N\n0.167874 0.528816 0.046263 N\n0.265407 0.554780 0.711347 N\n0.734593 0.054780 0.788653 N\n0.734593 0.445220 0.288653 N\n0.265407 0.945220 0.211347 N\n0.134819 0.384736 0.794259 N\n0.865181 0.884736 0.705741 N\n0.865181 0.615264 0.205741 N\n0.134819 0.115264 0.294259 N\n0.209537 0.577169 0.470095 O\n0.790463 0.077169 0.029905 O\n0.790463 0.422831 0.529905 O\n0.209537 0.922831 0.970095 O\n0.069179 0.221299 0.518745 O\n0.930821 0.721299 0.981255 O\n0.930821 0.778701 0.481255 O\n0.069179 0.278701 0.018745 O\n0.046506 0.543647 0.668269 O\n0.953494 0.043647 0.831731 O\n0.953494 0.456353 0.331731 O\n0.046506 0.956353 0.168269 O\n",
"nsites": 102,
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"density_atomic": 0.08865410733297445,
"volume": 1150.538909798053,
"volume_molar": 6.792850259471391,
"formula_full": "Ca2 H48 C12 Br4 N24 O12",
"formula_reduced": "CaH24C6Br2(N2O)6",
"formula_anonymous": "AB2C6D6E12F24",
"energy": -627.71709344,
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"spacegroup": 14
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{
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"structure_string": "V1 Sb1 Ru1\n1.0\n0.000000 3.022309 3.022309\n3.022309 0.000000 3.022309\n3.022309 3.022309 0.000000\nV Sb Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Ru\n",
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{
"id": "mp-1093712",
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"structure_string": "Sc2 Al1 Hg1\n1.0\n-5.766908 5.874434 8.273620\n5.766908 -5.874434 8.273620\n5.766908 5.874434 -8.273620\nSc Al Hg\n2 1 1\ndirect\n0.000000 0.241612 0.241612 Sc\n0.000000 0.758388 0.758388 Sc\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Hg\n",
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{
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"structure_string": "Gd2 Sn6\n1.0\n2.224346 -11.484794 0.000000\n2.224346 11.484794 0.000000\n0.000000 0.000000 4.671480\nGd Sn\n2 6\ndirect\n0.769310 0.230690 0.000000 Gd\n0.010205 0.989795 0.500000 Gd\n0.264301 0.735699 0.500000 Sn\n0.635802 0.364198 0.500000 Sn\n0.153576 0.846424 0.000000 Sn\n0.533745 0.466255 0.000000 Sn\n0.394493 0.605507 0.500000 Sn\n0.908269 0.091731 0.000000 Sn\n",
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}