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{
"id": "mp-1216024",
"created_at": "2022-09-04T14:47:16.952243Z",
"structure_string": "Y1 Fe11 Mo1 N1\n1.0\n0.000000 0.000000 4.783802\n-4.294606 4.277070 2.391901\n-4.294606 -4.277070 -2.391901\nY Fe Mo N\n1 11 1 1\ndirect\n0.005278 0.994722 0.005278 Y\n0.725251 0.774749 0.225251 Fe\n0.277164 0.222836 0.777164 Fe\n0.496251 0.780987 0.773490 Fe\n0.496251 0.226510 0.219013 Fe\n0.500068 0.997088 0.498379 Fe\n0.001223 0.997088 0.498379 Fe\n0.500068 0.501621 0.002912 Fe\n0.001223 0.501621 0.002912 Fe\n0.359765 0.640235 0.359765 Fe\n0.999474 0.360614 0.359562 Fe\n0.999474 0.640438 0.639386 Fe\n0.637650 0.362350 0.637650 Mo\n0.500859 0.999141 0.000859 N\n",
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{
"id": "mp-763358",
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"structure_string": "Fe4 O1 F7\n1.0\n3.284126 4.783409 0.000000\n-3.284126 4.783409 0.000000\n0.000000 0.124887 4.790193\nFe O F\n4 1 7\ndirect\n0.512591 0.512591 0.478907 Fe\n0.998211 0.998211 0.498247 Fe\n0.501451 0.989731 0.009076 Fe\n0.989731 0.501451 0.009076 Fe\n0.650205 0.650205 0.207790 O\n0.147566 0.147566 0.197840 F\n0.165809 0.637944 0.308591 F\n0.637944 0.165809 0.308591 F\n0.837006 0.354050 0.695573 F\n0.354050 0.837006 0.695573 F\n0.852795 0.852795 0.801310 F\n0.352644 0.352644 0.789425 F\n",
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"elements": [
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],
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"density": 4.108481863752416,
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"volume": 150.50132894851183,
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"formula_full": "Fe4 O1 F7",
"formula_reduced": "Fe4OF7",
"formula_anonymous": "AB4C7",
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"updated_at": "2021-11-28T01:38:03.586000Z",
"spacegroup": 8
},
{
"id": "mp-707960",
"created_at": "2022-09-04T14:47:16.859564Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n7.227779 0.000000 0.000000\n1.680361 7.207516 0.000000\n0.848839 1.597070 12.678208\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.957477 0.174936 0.224418 Zn\n0.042523 0.825064 0.775582 Zn\n0.244260 0.040650 0.520091 H\n0.755740 0.959350 0.479909 H\n0.235832 0.168542 0.392926 H\n0.764168 0.831458 0.607074 H\n0.245865 0.485491 0.372990 H\n0.754135 0.514509 0.627010 H\n0.262342 0.593229 0.485887 H\n0.737658 0.406771 0.514113 H\n0.287181 0.427047 0.646983 H\n0.712819 0.572953 0.353017 H\n0.273448 0.189304 0.665737 H\n0.726552 0.810696 0.334263 H\n0.373448 0.652193 0.171024 H\n0.626552 0.347807 0.828976 H\n0.568984 0.493913 0.121379 H\n0.431016 0.506087 0.878621 H\n0.841731 0.599910 0.059425 H\n0.158269 0.400090 0.940575 H\n0.849943 0.834594 0.062962 H\n0.150057 0.165406 0.937038 H\n0.592522 0.039485 0.128522 H\n0.407478 0.960515 0.871478 H\n0.386448 0.958600 0.176107 H\n0.613552 0.041400 0.823893 H\n0.256856 0.316411 0.513722 C\n0.743144 0.683589 0.486278 C\n0.602560 0.762303 0.119484 C\n0.397440 0.237697 0.880516 C\n0.243643 0.163268 0.472496 N\n0.756357 0.836732 0.527504 N\n0.254709 0.477836 0.452516 N\n0.745291 0.522164 0.547484 N\n0.275184 0.309060 0.617441 N\n0.724816 0.690940 0.382559 N\n0.508277 0.625172 0.139302 N\n0.491723 0.374828 0.860698 N\n0.778528 0.729840 0.077416 N\n0.221472 0.270160 0.922584 N\n0.521153 0.933946 0.143773 N\n0.478847 0.066054 0.856227 N\n0.722021 0.238504 0.354378 Cl\n0.277979 0.761496 0.645622 Cl\n0.111366 0.870816 0.269445 Cl\n0.888634 0.129184 0.730555 Cl\n0.813775 0.224529 0.064909 Cl\n0.186225 0.775471 0.935091 Cl\n0.177533 0.355265 0.212080 Cl\n0.822467 0.644735 0.787920 Cl\n",
"nsites": 50,
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"elements": [
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"H",
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"N",
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],
"chemical_system": "C-Cl-H-N-Zn",
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"density_atomic": 0.0757044923760998,
"volume": 660.4627866943493,
"volume_molar": 7.954799736430453,
"formula_full": "Zn2 H24 C4 N12 Cl8",
"formula_reduced": "ZnH12C2(N3Cl2)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -270.70080636,
"energy_per_atom": -5.4140161272,
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"spacegroup": 2
},
{
"id": "mp-1517725",
"created_at": "2022-09-04T14:47:16.874371Z",
"structure_string": "Na1 Sr1 Eu1 Mn1 O6\n1.0\n-0.000000 -4.004706 -4.004706\n4.004706 0.000000 -4.004706\n4.004706 -4.004706 -0.000000\nNa Sr Eu Mn O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 0.000000 Mn\n0.766379 0.233621 0.233621 O\n0.233621 0.766379 0.766379 O\n0.766379 0.233621 0.766379 O\n0.233621 0.766379 0.233621 O\n0.766379 0.766379 0.233621 O\n0.233621 0.233621 0.766379 O\n",
"nsites": 10,
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"elements": [
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"Sr",
"Eu",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-Na-O-Sr",
"density": 5.345536848221979,
"density_atomic": 0.07784990536387812,
"volume": 128.45230772290623,
"volume_molar": 7.735578780541764,
"formula_full": "Na1 Sr1 Eu1 Mn1 O6",
"formula_reduced": "NaSrEuMnO6",
"formula_anonymous": "ABCDE6",
"energy": -73.35785383000001,
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"total_magnetization": 7.0000006,
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"updated_at": "2021-11-28T01:38:00.057000Z",
"spacegroup": 216
},
{
"id": "mp-1022626",
"created_at": "2022-09-04T14:47:17.428272Z",
"structure_string": "Mg12 Zn2 Ni2\n1.0\n4.765064 0.000000 0.000000\n0.000000 6.149402 0.000000\n0.000000 0.000000 10.392459\nMg Zn Ni\n12 2 2\ndirect\n0.500000 0.750746 0.084616 Mg\n0.500000 0.249254 0.084616 Mg\n0.000000 0.741948 0.910813 Mg\n0.000000 0.258052 0.910813 Mg\n0.000000 0.500000 0.169657 Mg\n0.000000 0.500000 0.673910 Mg\n0.500000 0.250746 0.584616 Mg\n0.500000 0.749254 0.584616 Mg\n0.000000 0.241948 0.410813 Mg\n0.000000 0.758052 0.410813 Mg\n0.000000 0.000000 0.669657 Mg\n0.000000 0.000000 0.173910 Mg\n0.500000 0.500000 0.332602 Zn\n0.500000 0.000000 0.832602 Zn\n0.500000 0.500000 0.832979 Ni\n0.500000 0.000000 0.332979 Ni\n",
"nsites": 16,
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"elements": [
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"Zn",
"Ni"
],
"chemical_system": "Mg-Ni-Zn",
"density": 2.9438397593591348,
"density_atomic": 0.052541206352025124,
"volume": 304.5228899542255,
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"formula_full": "Mg12 Zn2 Ni2",
"formula_reduced": "Mg6ZnNi",
"formula_anonymous": "ABC6",
"energy": -33.07156655,
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"spacegroup": 38
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{
"id": "mp-17143",
"created_at": "2022-09-04T14:47:18.044392Z",
"structure_string": "Ba4 Gd8 O16\n1.0\n3.539525 0.000000 0.000000\n0.000000 10.600701 0.000000\n0.000000 0.000000 12.357426\nBa Gd O\n4 8 16\ndirect\n0.750000 0.252972 0.851615 Ba\n0.250000 0.747028 0.148385 Ba\n0.750000 0.752972 0.648385 Ba\n0.250000 0.247028 0.351615 Ba\n0.250000 0.575010 0.388671 Gd\n0.750000 0.424990 0.611329 Gd\n0.250000 0.075010 0.111329 Gd\n0.750000 0.924990 0.888671 Gd\n0.750000 0.922499 0.389967 Gd\n0.250000 0.077501 0.610033 Gd\n0.750000 0.422499 0.110033 Gd\n0.250000 0.577501 0.889967 Gd\n0.250000 0.571075 0.574516 O\n0.750000 0.428925 0.425484 O\n0.250000 0.071075 0.925484 O\n0.750000 0.928925 0.074516 O\n0.250000 0.481697 0.217143 O\n0.750000 0.518303 0.782857 O\n0.250000 0.981697 0.282857 O\n0.750000 0.018303 0.717143 O\n0.250000 0.882876 0.518909 O\n0.750000 0.117124 0.481091 O\n0.250000 0.382876 0.981091 O\n0.750000 0.617124 0.018909 O\n0.750000 0.709749 0.337086 O\n0.250000 0.290251 0.662914 O\n0.750000 0.209749 0.162914 O\n0.250000 0.790251 0.837086 O\n",
"nsites": 28,
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"density": 7.389304291359748,
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"volume": 463.66849491629216,
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"formula_full": "Ba4 Gd8 O16",
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{
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"created_at": "2022-09-04T14:47:18.078109Z",
"structure_string": "Sb2 Te2 I2\n1.0\n2.150103 7.399160 0.000000\n-2.150103 7.399160 0.000000\n0.000000 6.395629 7.368745\nSb Te I\n2 2 2\ndirect\n0.130565 0.130565 0.243378 Sb\n0.869435 0.869435 0.756622 Sb\n0.182901 0.182901 0.903675 Te\n0.817099 0.817099 0.096325 Te\n0.427256 0.427256 0.366389 I\n0.572744 0.572744 0.633611 I\n",
"nsites": 6,
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"volume": 234.45808163285037,
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"formula_full": "Sb2 Te2 I2",
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"spacegroup": 12
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{
"id": "mp-1186993",
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"structure_string": "Sc1 Si1 O3\n1.0\n3.582486 0.000000 0.000000\n0.000000 3.582486 0.000000\n0.000000 0.000000 3.582486\nSc Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"formula_full": "Sc1 Si1 O3",
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"updated_at": "2021-11-28T01:38:02.990000Z",
"spacegroup": 221
},
{
"id": "mp-1183010",
"created_at": "2022-09-04T14:47:18.141537Z",
"structure_string": "Ag1 C8 S4 N4 Cl1\n1.0\n0.000000 0.000000 -5.111396\n-6.826357 -6.826357 -2.555698\n-6.826357 6.826357 -2.555698\nAg C S N Cl\n1 8 4 4 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.547972 0.322015 0.193719 C\n0.063707 0.677985 0.806281 C\n0.130013 0.806281 0.322015 C\n0.258308 0.193719 0.677985 C\n0.571168 0.309753 0.060007 C\n0.940927 0.690247 0.939993 C\n0.119079 0.939993 0.309753 C\n0.368826 0.060007 0.690247 C\n0.684079 0.238969 0.913510 S\n0.836558 0.761031 0.086490 S\n0.076952 0.086490 0.238969 S\n0.402411 0.913510 0.761031 S\n0.559241 0.313635 0.313026 N\n0.185903 0.686365 0.686974 N\n0.127123 0.686974 0.313635 N\n0.127733 0.313026 0.686365 N\n0.250000 0.500000 0.500000 Cl\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ag-C-Cl-N-S",
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"volume": 476.3734167171056,
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"formula_full": "Ag1 C8 S4 N4 Cl1",
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{
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{
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{
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}