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{
"id": "mp-1224759",
"created_at": "2022-09-04T14:44:12.648678Z",
"structure_string": "Gd4 Fe2 Sb2 O14\n1.0\n-3.643315 3.683298 5.175512\n3.643315 -3.683298 5.175512\n3.643315 3.683298 -5.175512\nGd Fe Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.500000 Gd\n0.000000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.414198 0.164198 0.250000 O\n0.829307 0.579307 0.250000 O\n0.413749 0.577901 0.241635 O\n0.836265 0.172114 0.258365 O\n0.413749 0.172114 0.835849 O\n0.836265 0.577901 0.664151 O\n0.585802 0.835802 0.750000 O\n0.170693 0.420693 0.750000 O\n0.586251 0.422099 0.758365 O\n0.163735 0.827886 0.741635 O\n0.586251 0.827886 0.164151 O\n0.163735 0.422099 0.335849 O\n0.123362 0.873362 0.250000 O\n0.876638 0.126638 0.750000 O\n",
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"spacegroup": 74
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{
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"created_at": "2022-09-04T14:44:13.361962Z",
"structure_string": "Nb2 P2\n1.0\n-1.678219 1.678219 5.718225\n1.678219 -1.678219 5.718225\n1.678219 1.678219 -5.718225\nNb P\n2 2\ndirect\n0.749923 0.749923 0.000000 Nb\n0.499923 0.999923 0.500000 Nb\n0.167447 0.167447 0.000000 P\n0.917447 0.417447 0.500000 P\n",
"nsites": 4,
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"volume": 64.41967041868274,
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"formula_full": "Nb2 P2",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:36:31.023000Z",
"spacegroup": 109
},
{
"id": "mp-1227531",
"created_at": "2022-09-04T14:44:13.367975Z",
"structure_string": "Ba2 Sr2 Nd8 O16\n1.0\n0.000000 -3.611335 0.000000\n-10.525656 0.000000 0.000000\n0.000000 0.000000 -12.508390\nBa Sr Nd O\n2 2 8 16\ndirect\n0.750000 0.751732 0.147437 Ba\n0.750000 0.251732 0.352563 Ba\n0.250000 0.248213 0.852690 Sr\n0.250000 0.748213 0.647310 Sr\n0.750000 0.072001 0.616823 Nd\n0.750000 0.572001 0.883177 Nd\n0.250000 0.925849 0.388908 Nd\n0.250000 0.425849 0.111092 Nd\n0.750000 0.085783 0.106912 Nd\n0.750000 0.585783 0.393088 Nd\n0.250000 0.916524 0.886224 Nd\n0.250000 0.416524 0.613776 Nd\n0.750000 0.987735 0.283007 O\n0.750000 0.487735 0.216993 O\n0.250000 0.010614 0.718085 O\n0.250000 0.510614 0.781915 O\n0.750000 0.074308 0.917797 O\n0.750000 0.574308 0.582203 O\n0.250000 0.934107 0.074364 O\n0.250000 0.434107 0.425636 O\n0.750000 0.285001 0.682644 O\n0.750000 0.785001 0.817356 O\n0.250000 0.714792 0.326012 O\n0.250000 0.214792 0.173988 O\n0.750000 0.367848 0.978895 O\n0.750000 0.867848 0.521105 O\n0.250000 0.625493 0.013459 O\n0.250000 0.125493 0.486541 O\n",
"nsites": 28,
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"elements": [
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"Sr",
"Nd",
"O"
],
"chemical_system": "Ba-Nd-O-Sr",
"density": 6.495337792310917,
"density_atomic": 0.058889744273787105,
"volume": 475.46479179505127,
"volume_molar": 10.226128223621041,
"formula_full": "Ba2 Sr2 Nd8 O16",
"formula_reduced": "BaSrNd4O8",
"formula_anonymous": "ABC4D8",
"energy": -223.19103654,
"energy_per_atom": -7.971108447857143,
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"band_gap": 3.4682000000000004,
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"updated_at": "2021-11-28T01:36:26.973000Z",
"spacegroup": 26
},
{
"id": "mp-19765",
"created_at": "2022-09-04T14:44:20.344162Z",
"structure_string": "In2 Hg1 Te4\n1.0\n-3.206748 3.206748 6.358961\n3.206748 -3.206748 6.358961\n3.206748 3.206748 -6.358961\nIn Hg Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Hg\n0.092854 0.586991 0.954611 Te\n0.632380 0.138243 0.045389 Te\n0.413009 0.367620 0.505863 Te\n0.861757 0.907146 0.494137 Te\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Hg-In-Te",
"density": 5.971593801823707,
"density_atomic": 0.026762225277620937,
"volume": 261.562703675973,
"volume_molar": 22.5023917014697,
"formula_full": "In2 Hg1 Te4",
"formula_reduced": "In2HgTe4",
"formula_anonymous": "AB2C4",
"energy": -22.13342335,
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"updated_at": "2021-11-28T01:36:32.504000Z",
"spacegroup": 82
},
{
"id": "mp-818591",
"created_at": "2022-09-04T14:44:15.983064Z",
"structure_string": "Mn2 V4 Pb4 O16\n1.0\n-0.000197 6.637602 -0.000101\n7.480171 -0.000224 -0.364373\n-3.902745 0.000201 -8.253932\nMn V Pb O\n2 4 4 16\ndirect\n0.499927 0.000256 0.999836 Mn\n0.999450 0.999451 0.000054 Mn\n0.250024 0.554494 0.847986 V\n0.749936 0.445640 0.152026 V\n0.249948 0.954510 0.665646 V\n0.749944 0.045479 0.334393 V\n0.250050 0.735300 0.261150 Pb\n0.749960 0.264384 0.738731 Pb\n0.250370 0.351911 0.476438 Pb\n0.750372 0.648062 0.523577 Pb\n0.249769 0.711703 0.540779 O\n0.749849 0.288359 0.459255 O\n0.250054 0.070039 0.534743 O\n0.749986 0.930073 0.465355 O\n0.250116 0.455952 0.986488 O\n0.749958 0.544156 0.013511 O\n0.249873 0.813044 0.953077 O\n0.749848 0.187104 0.046922 O\n0.472617 0.012294 0.780785 O\n0.527689 0.987659 0.218916 O\n0.972518 0.987685 0.219178 O\n0.027607 0.012357 0.781084 O\n0.457311 0.476103 0.717546 O\n0.542737 0.524082 0.282560 O\n0.957253 0.523977 0.282433 O\n0.042835 0.475925 0.717530 O\n",
"nsites": 26,
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"elements": [
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"O"
],
"chemical_system": "Mn-O-Pb-V",
"density": 5.538823004196642,
"density_atomic": 0.06201549754294223,
"volume": 419.2500428138381,
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"formula_full": "Mn2 V4 Pb4 O16",
"formula_reduced": "MnV2(PbO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -203.06322207,
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"updated_at": "2021-11-28T01:36:30.743000Z",
"spacegroup": 11
},
{
"id": "mp-866943",
"created_at": "2022-09-04T14:44:19.743801Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n8.014463 0.000000 0.000000\n0.000000 8.014463 0.000000\n0.000000 0.000000 11.544436\nCa Sn S\n8 4 16\ndirect\n0.262984 0.000000 0.250000 Ca\n0.737016 0.000000 0.750000 Ca\n0.000000 0.262984 0.500000 Ca\n0.000000 0.737016 0.000000 Ca\n0.244185 0.244185 0.875000 Ca\n0.755815 0.755815 0.375000 Ca\n0.755815 0.244185 0.125000 Ca\n0.244185 0.755815 0.625000 Ca\n0.256337 0.500000 0.250000 Sn\n0.743663 0.500000 0.750000 Sn\n0.500000 0.256337 0.500000 Sn\n0.500000 0.743663 0.000000 Sn\n0.036716 0.269053 0.253662 S\n0.963284 0.730947 0.753662 S\n0.730947 0.036716 0.503662 S\n0.269053 0.963284 0.003662 S\n0.963284 0.269053 0.746338 S\n0.036716 0.730947 0.246338 S\n0.269053 0.036716 0.496338 S\n0.730947 0.963284 0.996338 S\n0.494512 0.271827 0.274773 S\n0.505488 0.728173 0.774773 S\n0.728173 0.494512 0.524773 S\n0.271827 0.505488 0.024773 S\n0.505488 0.271827 0.725227 S\n0.494512 0.728173 0.225227 S\n0.271827 0.494512 0.475227 S\n0.728173 0.505488 0.975227 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Sn",
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],
"chemical_system": "Ca-S-Sn",
"density": 2.9302358342385872,
"density_atomic": 0.03776038854115934,
"volume": 741.5177936921814,
"volume_molar": 15.94830189163913,
"formula_full": "Ca8 Sn4 S16",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -142.42416383,
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"updated_at": "2021-11-28T01:36:39.169000Z",
"spacegroup": 91
},
{
"id": "mp-540496",
"created_at": "2022-09-04T14:44:12.868591Z",
"structure_string": "Cu4 P12 O36\n1.0\n8.422586 0.000000 0.000000\n0.000000 8.447494 0.000000\n0.000000 0.000000 9.015835\nCu P O\n4 12 36\ndirect\n0.653005 0.625841 0.614008 Cu\n0.846995 0.374159 0.114008 Cu\n0.346995 0.125841 0.885992 Cu\n0.153005 0.874159 0.385992 Cu\n0.801330 0.681125 0.918760 P\n0.022500 0.684437 0.667736 P\n0.188013 0.531119 0.193319 P\n0.311987 0.468881 0.693319 P\n0.477500 0.315563 0.167736 P\n0.698670 0.318875 0.418760 P\n0.198670 0.181125 0.581240 P\n0.977500 0.184437 0.832264 P\n0.811987 0.031119 0.306681 P\n0.688013 0.968881 0.806681 P\n0.522500 0.815563 0.332264 P\n0.301330 0.818875 0.081240 P\n0.960370 0.733402 0.830775 O\n0.614604 0.680266 0.398147 O\n0.222619 0.647116 0.052644 O\n0.886342 0.618403 0.578317 O\n0.843743 0.613423 0.068154 O\n0.149168 0.631706 0.327706 O\n0.420392 0.601703 0.647909 O\n0.693291 0.580877 0.823077 O\n0.140085 0.545117 0.718627 O\n0.359915 0.454883 0.218627 O\n0.806709 0.419123 0.323077 O\n0.079608 0.398297 0.147909 O\n0.350832 0.368294 0.827706 O\n0.656257 0.386577 0.568154 O\n0.613658 0.381597 0.078317 O\n0.277381 0.352884 0.552644 O\n0.885396 0.319734 0.898147 O\n0.539630 0.266598 0.330775 O\n0.039630 0.233402 0.669225 O\n0.385396 0.180266 0.101853 O\n0.777381 0.147116 0.447356 O\n0.113658 0.118403 0.921683 O\n0.156257 0.113423 0.431846 O\n0.850832 0.131706 0.172294 O\n0.579608 0.101703 0.852091 O\n0.306709 0.080877 0.676923 O\n0.859915 0.045117 0.781373 O\n0.640085 0.954883 0.281373 O\n0.193291 0.919123 0.176923 O\n0.920392 0.898297 0.352091 O\n0.649168 0.868294 0.672294 O\n0.343743 0.886577 0.931846 O\n0.386342 0.881597 0.421683 O\n0.722619 0.852884 0.947356 O\n0.114604 0.819734 0.601853 O\n0.460370 0.766598 0.169225 O\n",
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"formula_full": "Cu4 P12 O36",
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"updated_at": "2021-11-28T01:36:34.020000Z",
"spacegroup": 19
},
{
"id": "mp-1210520",
"created_at": "2022-09-04T14:44:13.355676Z",
"structure_string": "Rb8 Ta4 Ag4 S8\n1.0\n5.881509 0.000000 0.000000\n2.940754 6.185233 0.000000\n2.940754 0.000000 23.146372\nRb Ta Ag S\n8 4 4 8\ndirect\n0.504382 0.271682 0.607962 Rb\n0.887656 0.728318 0.607962 Rb\n0.223936 0.271682 0.392038 Rb\n0.245618 0.228318 0.892038 Rb\n0.384026 0.728318 0.392038 Rb\n0.862344 0.771682 0.892038 Rb\n0.526064 0.228318 0.107962 Rb\n0.365974 0.771682 0.107962 Rb\n0.875000 0.250000 0.250000 Ta\n0.875000 0.750000 0.250000 Ta\n0.875000 0.250000 0.750000 Ta\n0.375000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ag\n0.375000 0.750000 0.250000 Ag\n0.375000 0.250000 0.750000 Ag\n0.875000 0.750000 0.750000 Ag\n0.990836 0.239010 0.151350 S\n0.857814 0.760990 0.151350 S\n0.770154 0.239010 0.848650 S\n0.759164 0.260990 0.348650 S\n0.381196 0.760990 0.848650 S\n0.892186 0.739010 0.348650 S\n0.979846 0.260990 0.651350 S\n0.368804 0.739010 0.651350 S\n",
"nsites": 24,
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"formula_full": "Rb8 Ta4 Ag4 S8",
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{
"id": "mp-1246239",
"created_at": "2022-09-04T14:44:15.994172Z",
"structure_string": "Mg3 C24 N18\n1.0\n12.913779 -0.002681 0.001695\n-6.459212 11.187682 -0.003389\n0.000702 -0.001217 5.737109\nMg C N\n3 24 18\ndirect\n0.000000 0.000056 0.149559 Mg\n0.333330 0.666631 0.891932 Mg\n0.666670 0.333302 0.891932 Mg\n0.000000 0.659993 0.226159 C\n0.659620 0.000068 0.225869 C\n0.340380 0.340447 0.225869 C\n0.000000 0.764023 0.292742 C\n0.763970 0.000185 0.292910 C\n0.236030 0.236215 0.292910 C\n0.106843 0.662362 0.167495 C\n0.555517 0.893330 0.167340 C\n0.337710 0.444602 0.167269 C\n0.893157 0.555519 0.167495 C\n0.662290 0.106893 0.167269 C\n0.444483 0.337813 0.167340 C\n0.682168 0.681946 0.738581 C\n0.000000 0.317758 0.738736 C\n0.317832 0.999777 0.738581 C\n0.781312 0.781235 0.839457 C\n0.000000 0.218620 0.839547 C\n0.218688 0.999925 0.839457 C\n0.574921 0.683038 0.709336 C\n0.108233 0.424928 0.709566 C\n0.316852 0.891717 0.709649 C\n0.425079 0.108116 0.709336 C\n0.683149 0.574865 0.709649 C\n0.891767 0.316695 0.709566 C\n0.000000 0.852505 0.340065 N\n0.852445 0.000139 0.340417 N\n0.147555 0.147695 0.340417 N\n0.192280 0.659856 0.108579 N\n0.467711 0.807840 0.108426 N\n0.340152 0.532407 0.108264 N\n0.807720 0.467575 0.108579 N\n0.659848 0.192255 0.108264 N\n0.532289 0.340130 0.108426 N\n0.862524 0.862540 0.929396 N\n0.000000 0.137432 0.929466 N\n0.137476 0.000016 0.929396 N\n0.484629 0.683456 0.692653 N\n0.198851 0.515240 0.692840 N\n0.316484 0.801062 0.693164 N\n0.515371 0.198827 0.692653 N\n0.683516 0.484578 0.693164 N\n0.801149 0.316389 0.692840 N\n",
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],
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"volume": 828.7708699139744,
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"formula_full": "Mg3 C24 N18",
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}