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{
"id": "mp-1182276",
"created_at": "2022-09-04T14:40:32.856377Z",
"structure_string": "Co2 N8 Cl4 O6\n1.0\n6.527529 0.000000 0.000000\n2.087344 6.979810 0.000000\n0.927562 1.009772 8.625950\nCo N Cl O\n2 8 4 6\ndirect\n0.954763 0.991458 0.853846 Co\n0.045237 0.008542 0.146154 Co\n0.705708 0.122248 0.806656 N\n0.294292 0.877752 0.193344 N\n0.169817 0.022165 0.685615 N\n0.830183 0.977835 0.314385 N\n0.211254 0.175442 0.604273 N\n0.788746 0.824558 0.395727 N\n0.905729 0.785712 0.740762 N\n0.094271 0.214288 0.259238 N\n0.678485 0.189035 0.383737 Cl\n0.321515 0.810965 0.616263 Cl\n0.554678 0.311256 0.888363 Cl\n0.445322 0.688744 0.111637 Cl\n0.020520 0.157919 0.971669 O\n0.979480 0.842081 0.028331 O\n0.106133 0.334718 0.640017 O\n0.893867 0.665282 0.359983 O\n0.155855 0.345208 0.207458 O\n0.844145 0.654792 0.792542 O\n",
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{
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"structure_string": "Mg12 Nb2 Sb2\n1.0\n5.271452 0.000000 0.000000\n0.000000 5.962062 0.000000\n0.000000 0.000000 10.966303\nMg Nb Sb\n12 2 2\ndirect\n0.500000 0.748138 0.917550 Mg\n0.500000 0.251862 0.917550 Mg\n0.000000 0.260534 0.582930 Mg\n0.000000 0.739466 0.582930 Mg\n0.000000 0.500000 0.826883 Mg\n0.000000 0.000000 0.835413 Mg\n0.500000 0.248138 0.417550 Mg\n0.500000 0.751862 0.417550 Mg\n0.000000 0.760534 0.082930 Mg\n0.000000 0.239466 0.082930 Mg\n0.000000 0.000000 0.326883 Mg\n0.000000 0.500000 0.335413 Mg\n0.500000 0.500000 0.668539 Nb\n0.500000 0.000000 0.168539 Nb\n0.500000 0.000000 0.668201 Sb\n0.500000 0.500000 0.168201 Sb\n",
"nsites": 16,
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"elements": [
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"density": 3.4737056538254834,
"density_atomic": 0.04642297803572753,
"volume": 344.65690649329434,
"volume_molar": 12.972327530054853,
"formula_full": "Mg12 Nb2 Sb2",
"formula_reduced": "Mg6NbSb",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:05.149000Z",
"spacegroup": 38
},
{
"id": "mp-1217485",
"created_at": "2022-09-04T14:40:32.868461Z",
"structure_string": "Tb2 Mn2 Al2\n1.0\n-3.800066 0.031531 -3.916625\n3.800066 -3.916625 0.031531\n-3.800066 -3.916625 0.031531\nTb Mn Al\n2 2 2\ndirect\n0.500000 0.756327 0.743673 Tb\n0.000000 0.993673 0.006327 Tb\n0.250000 0.875000 0.375000 Mn\n0.750000 0.375000 0.375000 Mn\n0.750000 0.375000 0.875000 Al\n0.250000 0.375000 0.375000 Al\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Al-Mn-Tb",
"density": 6.861193027295027,
"density_atomic": 0.05146764300402974,
"volume": 116.57809936099503,
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"formula_full": "Tb2 Mn2 Al2",
"formula_reduced": "TbMnAl",
"formula_anonymous": "ABC",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:02.277000Z",
"spacegroup": 74
},
{
"id": "mp-1208869",
"created_at": "2022-09-04T14:40:32.876871Z",
"structure_string": "Sr4 Co2 Sb2 O12\n1.0\n5.708654 0.000000 0.000000\n0.000000 5.752648 0.000000\n0.000000 5.664038 7.803625\nSr Co Sb O\n4 2 2 12\ndirect\n0.494067 0.752341 0.249413 Sr\n0.505933 0.247659 0.750587 Sr\n0.994067 0.247659 0.250587 Sr\n0.005933 0.752341 0.749413 Sr\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.003614 0.689116 0.256951 O\n0.996386 0.310884 0.743049 O\n0.503614 0.310884 0.243049 O\n0.496386 0.689116 0.756951 O\n0.237587 0.222491 0.029393 O\n0.762413 0.777509 0.970607 O\n0.737587 0.777509 0.470607 O\n0.262413 0.222491 0.529393 O\n0.745691 0.205027 0.029945 O\n0.254309 0.794973 0.970055 O\n0.245691 0.794973 0.470055 O\n0.754309 0.205027 0.529945 O\n",
"nsites": 20,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Co-O-Sb-Sr",
"density": 5.8566862928071455,
"density_atomic": 0.07804266338130765,
"volume": 256.27008527735984,
"volume_molar": 7.716472630587323,
"formula_full": "Sr4 Co2 Sb2 O12",
"formula_reduced": "Sr2CoSbO6",
"formula_anonymous": "ABC2D6",
"energy": -135.90675644,
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"spacegroup": 14
},
{
"id": "mp-760819",
"created_at": "2022-09-04T14:40:32.858788Z",
"structure_string": "Li4 Ag8 F24\n1.0\n5.487180 0.000000 0.000000\n0.000000 5.609533 0.000000\n0.000000 1.069535 16.048903\nLi Ag F\n4 8 24\ndirect\n0.462200 0.156763 0.067411 Li\n0.037800 0.156763 0.567411 Li\n0.962200 0.843237 0.432589 Li\n0.537800 0.843237 0.932589 Li\n0.985812 0.241844 0.245056 Ag\n0.528246 0.299110 0.423085 Ag\n0.514188 0.241844 0.745056 Ag\n0.971754 0.299110 0.923085 Ag\n0.028246 0.700890 0.076915 Ag\n0.485812 0.758156 0.254944 Ag\n0.471754 0.700890 0.576915 Ag\n0.014188 0.758156 0.754944 Ag\n0.146515 0.009207 0.173244 F\n0.353485 0.009207 0.673244 F\n0.143423 0.075647 0.344899 F\n0.763189 0.079533 0.493934 F\n0.356577 0.075647 0.844899 F\n0.736811 0.079533 0.993934 F\n0.239449 0.393543 0.021577 F\n0.828810 0.424486 0.146948 F\n0.260551 0.393543 0.521577 F\n0.825128 0.469329 0.316885 F\n0.671190 0.424486 0.646948 F\n0.325128 0.530671 0.183115 F\n0.674872 0.469329 0.816885 F\n0.328810 0.575514 0.353052 F\n0.174872 0.530671 0.683115 F\n0.739449 0.606457 0.478423 F\n0.171190 0.575514 0.853052 F\n0.760551 0.606457 0.978423 F\n0.263189 0.920467 0.006066 F\n0.643423 0.924353 0.155101 F\n0.236811 0.920467 0.506066 F\n0.856577 0.924353 0.655101 F\n0.646515 0.990793 0.326756 F\n0.853485 0.990793 0.826756 F\n",
"nsites": 36,
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"elements": [
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"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.526780415124184,
"density_atomic": 0.07287544747020737,
"volume": 493.9935362279232,
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"formula_full": "Li4 Ag8 F24",
"formula_reduced": "LiAg2F6",
"formula_anonymous": "AB2C6",
"energy": -138.86453158,
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"spacegroup": 14
},
{
"id": "mp-25974",
"created_at": "2022-09-04T14:40:33.008810Z",
"structure_string": "Li6 Mo2 P4 O18\n1.0\n7.175046 0.000000 0.000000\n-0.385221 -7.205678 0.000000\n-3.544920 0.018911 -7.193706\nLi Mo P O\n6 2 4 18\ndirect\n0.910479 0.749092 0.811286 Li\n0.997606 0.495585 0.501751 Li\n0.410341 0.328697 0.748996 Li\n0.582200 0.665563 0.249589 Li\n0.150787 0.257590 0.190220 Li\n0.769766 0.999938 0.000913 Li\n0.490920 0.003236 0.490158 Mo\n0.002122 0.995702 0.509989 Mo\n0.877444 0.296332 0.754896 P\n0.619528 0.242109 0.196491 P\n0.099656 0.702984 0.244354 P\n0.394438 0.756211 0.805098 P\n0.235381 0.107858 0.467904 O\n0.996220 0.229712 0.638130 O\n0.103777 0.495322 0.249574 O\n0.695852 0.426084 0.297892 O\n0.952183 0.196392 0.939470 O\n0.338323 0.783935 0.336935 O\n0.509101 0.759918 0.013565 O\n0.194072 0.882285 0.741349 O\n0.810149 0.105627 0.266478 O\n0.542294 0.870070 0.733056 O\n0.529998 0.237934 0.988000 O\n0.637549 0.229212 0.639963 O\n0.316575 0.572607 0.704497 O\n0.983110 0.803415 0.062575 O\n0.897392 0.504360 0.747309 O\n0.453248 0.145574 0.258343 O\n0.003565 0.758573 0.381964 O\n0.754099 0.898083 0.529252 O\n",
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"elements": [
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],
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"density": 2.8815935883850825,
"density_atomic": 0.08066200805831683,
"volume": 371.9223054589798,
"volume_molar": 7.465894917525643,
"formula_full": "Li6 Mo2 P4 O18",
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"energy": -219.34283586,
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"updated_at": "2021-11-28T01:35:03.407000Z",
"spacegroup": 1
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{
"id": "mp-1217403",
"created_at": "2022-09-04T14:40:33.021485Z",
"structure_string": "V4 Cd10 P16 O56\n1.0\n4.458748 -5.049627 0.000000\n4.458748 5.049627 0.000000\n0.000000 0.000000 24.567230\nV Cd P O\n4 10 16 56\ndirect\n0.763609 0.078888 0.621757 V\n0.078888 0.763609 0.378243 V\n0.236391 0.921112 0.121757 V\n0.921112 0.236391 0.878243 V\n0.419482 0.419482 0.500000 Cd\n0.580518 0.580518 0.000000 Cd\n0.541090 0.836827 0.863536 Cd\n0.836827 0.541090 0.136464 Cd\n0.458910 0.163173 0.363536 Cd\n0.163173 0.458910 0.636464 Cd\n0.808255 0.808255 0.500000 Cd\n0.191745 0.191745 0.000000 Cd\n0.796782 0.203218 0.250000 Cd\n0.203218 0.796782 0.750000 Cd\n0.246013 0.976339 0.614686 P\n0.976339 0.246013 0.385314 P\n0.753987 0.023661 0.114686 P\n0.023661 0.753987 0.885314 P\n0.102292 0.694989 0.005968 P\n0.694989 0.102292 0.994032 P\n0.897708 0.305011 0.505968 P\n0.305011 0.897708 0.494032 P\n0.424473 0.331626 0.873998 P\n0.331626 0.424473 0.126002 P\n0.575527 0.668374 0.373998 P\n0.668374 0.575527 0.626002 P\n0.703799 0.804991 0.730579 P\n0.804991 0.703799 0.269421 P\n0.296201 0.195009 0.230579 P\n0.195009 0.296201 0.769421 P\n0.735901 0.880635 0.241785 O\n0.880635 0.735901 0.758215 O\n0.264099 0.119365 0.741785 O\n0.119365 0.264099 0.258215 O\n0.896911 0.609668 0.025929 O\n0.609668 0.896911 0.974071 O\n0.103089 0.390332 0.525929 O\n0.390332 0.103089 0.474071 O\n0.097694 0.805405 0.947775 O\n0.805405 0.097694 0.052225 O\n0.902306 0.194595 0.447775 O\n0.194595 0.902306 0.552225 O\n0.461548 0.076327 0.614375 O\n0.076327 0.461548 0.385625 O\n0.538452 0.923673 0.114375 O\n0.923673 0.538452 0.885625 O\n0.803767 0.121167 0.539936 O\n0.121167 0.803767 0.460064 O\n0.196233 0.878833 0.039936 O\n0.878833 0.196233 0.960064 O\n0.242544 0.534061 0.002024 O\n0.534061 0.242544 0.997976 O\n0.757456 0.465939 0.502024 O\n0.465939 0.757456 0.497976 O\n0.501667 0.529077 0.902025 O\n0.529077 0.501667 0.097975 O\n0.498333 0.470923 0.402025 O\n0.470923 0.498333 0.597975 O\n0.750038 0.000905 0.697280 O\n0.000905 0.750038 0.302720 O\n0.249962 0.999095 0.197280 O\n0.999095 0.249962 0.802720 O\n0.809879 0.409919 0.628762 O\n0.409919 0.809879 0.371238 O\n0.190121 0.590081 0.128762 O\n0.590081 0.190121 0.871238 O\n0.771257 0.771544 0.599513 O\n0.771544 0.771257 0.400487 O\n0.228743 0.228456 0.099513 O\n0.228456 0.228743 0.900487 O\n0.467948 0.183510 0.270764 O\n0.183510 0.467948 0.729236 O\n0.532052 0.816490 0.770764 O\n0.816490 0.532052 0.229236 O\n0.088055 0.121951 0.625019 O\n0.121951 0.088055 0.374981 O\n0.911945 0.878049 0.125019 O\n0.878049 0.911945 0.874981 O\n0.368355 0.388185 0.812972 O\n0.388185 0.368355 0.187028 O\n0.631645 0.611815 0.312972 O\n0.611815 0.631645 0.687028 O\n0.794625 0.207964 0.150447 O\n0.207964 0.794625 0.849553 O\n0.205375 0.792036 0.650447 O\n0.792036 0.205375 0.349553 O\n",
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"formula_full": "V4 Cd10 P16 O56",
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{
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"structure_string": "Li1 Ga1 Rh2\n1.0\n0.000000 2.983210 2.983210\n2.983210 0.000000 2.983210\n2.983210 2.983210 0.000000\nLi Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Li1 V4 O5 F7\n1.0\n5.207344 0.000000 0.000000\n0.048314 5.417837 0.000000\n0.022721 0.441502 7.482195\nLi V O F\n1 4 5 7\ndirect\n0.003033 0.557562 0.269098 Li\n0.024919 0.964773 0.494578 V\n0.026956 0.043166 0.004815 V\n0.521916 0.520057 0.002068 V\n0.519741 0.479184 0.499653 V\n0.073068 0.990859 0.249885 O\n0.206775 0.299958 0.962389 O\n0.203323 0.698622 0.537394 O\n0.782120 0.682762 0.056895 O\n0.785915 0.316413 0.443981 O\n0.294112 0.200922 0.553199 F\n0.289575 0.795804 0.945665 F\n0.371978 0.499480 0.250611 F\n0.601618 0.500450 0.750219 F\n0.692699 0.197829 0.050618 F\n0.696128 0.798091 0.447737 F\n0.907097 0.002114 0.750543 F\n",
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