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{
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{
"id": "mp-23133",
"created_at": "2022-09-04T14:47:08.070887Z",
"structure_string": "Sr2 Cu3 Br2 O4\n1.0\n-2.759395 2.759395 6.849066\n2.759395 -2.759395 6.849066\n2.759395 2.759395 -6.849066\nSr Cu Br O\n2 3 2 4\ndirect\n0.369391 0.369391 0.000000 Sr\n0.630609 0.630609 0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.750172 0.750172 0.500343 O\n0.249828 0.249828 0.499657 O\n0.249828 0.750172 0.000000 O\n0.750172 0.249828 0.000000 O\n",
"nsites": 11,
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"volume": 208.6022981108631,
"volume_molar": 11.420294564391815,
"formula_full": "Sr2 Cu3 Br2 O4",
"formula_reduced": "Sr2Cu3(BrO2)2",
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},
{
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"created_at": "2022-09-04T14:47:08.051070Z",
"structure_string": "Ge2 H20 N8 F12\n1.0\n5.349708 0.000000 0.000000\n0.000000 6.078698 0.000000\n0.000000 3.979348 11.168278\nGe H N F\n2 20 8 12\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.022189 0.736248 0.830750 H\n0.477811 0.736248 0.330750 H\n0.977811 0.263752 0.169250 H\n0.522189 0.263752 0.669250 H\n0.975540 0.573378 0.739989 H\n0.524460 0.573378 0.239989 H\n0.024460 0.426622 0.260011 H\n0.475540 0.426622 0.760011 H\n0.845839 0.840021 0.706822 H\n0.654161 0.840021 0.206822 H\n0.154161 0.159979 0.293178 H\n0.345839 0.159979 0.793178 H\n0.591138 0.720892 0.869708 H\n0.908862 0.720892 0.369708 H\n0.408862 0.279108 0.130292 H\n0.091138 0.279108 0.630292 H\n0.722765 0.460762 0.916612 H\n0.777235 0.460762 0.416612 H\n0.277235 0.539238 0.083388 H\n0.222765 0.539238 0.583388 H\n0.891880 0.691299 0.777355 N\n0.608120 0.691299 0.277355 N\n0.108120 0.308701 0.222645 N\n0.391880 0.308701 0.722645 N\n0.665709 0.592269 0.841167 N\n0.834291 0.592269 0.341167 N\n0.334291 0.407731 0.158833 N\n0.165709 0.407731 0.658833 N\n0.853954 0.713814 0.056577 F\n0.646046 0.713814 0.556577 F\n0.146046 0.286186 0.943423 F\n0.353954 0.286186 0.443423 F\n0.200273 0.923475 0.131861 F\n0.299727 0.923475 0.631861 F\n0.799727 0.076525 0.868139 F\n0.700273 0.076525 0.368139 F\n0.766289 0.118678 0.082350 F\n0.733711 0.118678 0.582350 F\n0.233711 0.881322 0.917650 F\n0.266289 0.881322 0.417650 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ge",
"H",
"N",
"F"
],
"chemical_system": "F-Ge-H-N",
"density": 2.3111088666923307,
"density_atomic": 0.11564382006500104,
"volume": 363.18412844190595,
"volume_molar": 5.207490341131136,
"formula_full": "Ge2 H20 N8 F12",
"formula_reduced": "GeH10(N2F3)2",
"formula_anonymous": "AB4C6D10",
"energy": -219.58483529,
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"updated_at": "2021-11-28T01:37:53.880000Z",
"spacegroup": 14
},
{
"id": "mp-1192488",
"created_at": "2022-09-04T14:47:01.344487Z",
"structure_string": "Al4 Te4 Cl14\n1.0\n8.664986 -0.715187 -0.285600\n-0.897578 11.267063 -0.321685\n-0.415645 -0.363588 12.463258\nAl Te Cl\n4 4 14\ndirect\n0.614896 0.835020 0.700536 Al\n0.385104 0.164980 0.299464 Al\n0.805857 0.411893 0.845395 Al\n0.194143 0.588107 0.154605 Al\n0.930449 0.896895 0.960145 Te\n0.069551 0.103105 0.039855 Te\n0.860863 0.453377 0.469914 Te\n0.139137 0.546623 0.530086 Te\n0.607951 0.827704 0.880875 Cl\n0.392049 0.172296 0.119125 Cl\n0.857891 0.882181 0.671613 Cl\n0.142109 0.117819 0.328387 Cl\n0.528710 0.654617 0.635090 Cl\n0.471290 0.345383 0.364910 Cl\n0.471674 0.960544 0.652339 Cl\n0.528326 0.039456 0.347661 Cl\n0.793595 0.371433 0.006248 Cl\n0.206405 0.628567 0.993752 Cl\n0.760339 0.274009 0.725401 Cl\n0.239661 0.725991 0.274599 Cl\n0.863094 0.587927 0.804147 Cl\n0.136906 0.412073 0.195853 Cl\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Al-Cl-Te",
"density": 1.534486301858386,
"density_atomic": 0.01823857928995151,
"volume": 1206.2343042322839,
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"formula_full": "Al4 Te4 Cl14",
"formula_reduced": "Al2Te2Cl7",
"formula_anonymous": "A2B2C7",
"energy": -83.85901231,
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"updated_at": "2021-11-28T01:37:50.794000Z",
"spacegroup": 2
},
{
"id": "mp-10092",
"created_at": "2022-09-04T14:47:08.058776Z",
"structure_string": "K1 Cu4 Se3\n1.0\n4.007831 0.000000 0.000000\n0.000000 4.007831 0.000000\n0.000000 0.000000 9.867752\nK Cu Se\n1 4 3\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.161994 Cu\n0.000000 0.500000 0.838006 Cu\n0.500000 0.000000 0.838006 Cu\n0.000000 0.500000 0.161994 Cu\n0.000000 0.000000 0.301916 Se\n0.000000 0.000000 0.698084 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 8,
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"elements": [
"K",
"Cu",
"Se"
],
"chemical_system": "Cu-K-Se",
"density": 5.554192308938666,
"density_atomic": 0.05047228428592077,
"volume": 158.50283206285548,
"volume_molar": 11.93157956926446,
"formula_full": "K1 Cu4 Se3",
"formula_reduced": "KCu4Se3",
"formula_anonymous": "AB3C4",
"energy": -32.28902966,
"energy_per_atom": -4.0361287075,
"energy_above_hull": null,
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"energy_uncorrected": -30.87302966,
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"updated_at": "2021-11-28T01:37:52.413000Z",
"spacegroup": 123
},
{
"id": "mp-23803",
"created_at": "2022-09-04T14:47:08.070256Z",
"structure_string": "Ga2 H2 O4\n1.0\n3.003951 0.000000 0.000000\n0.000000 4.391044 0.000000\n0.000000 0.000000 4.988456\nGa H O\n2 2 4\ndirect\n0.500000 0.221997 0.501880 Ga\n0.000000 0.778003 0.001880 Ga\n0.500000 0.308808 0.018899 H\n0.000000 0.691192 0.518899 H\n0.000000 0.502394 0.641362 O\n0.500000 0.497606 0.141362 O\n0.000000 0.991136 0.351159 O\n0.500000 0.008864 0.851159 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"H",
"O"
],
"chemical_system": "Ga-H-O",
"density": 5.1849969227500745,
"density_atomic": 0.12158029921912937,
"volume": 65.80013416138463,
"volume_molar": 4.953220874334285,
"formula_full": "Ga2 H2 O4",
"formula_reduced": "GaHO2",
"formula_anonymous": "ABC2",
"energy": -47.70439914,
"energy_per_atom": -5.9630498925,
"energy_above_hull": null,
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"energy_uncorrected": -44.95639914,
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"total_magnetization": 3.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.704000Z",
"spacegroup": 31
},
{
"id": "mp-744317",
"created_at": "2022-09-04T14:47:09.892279Z",
"structure_string": "K8 Mo4 H8 S8 O36\n1.0\n5.160614 8.720220 0.000000\n-5.160614 8.720220 0.000000\n0.000000 0.892102 10.187634\nK Mo H S O\n8 4 8 8 36\ndirect\n0.347868 0.652132 0.750000 K\n0.652132 0.347868 0.250000 K\n0.216667 0.494099 0.090349 K\n0.505901 0.783333 0.409651 K\n0.783333 0.505901 0.909651 K\n0.494099 0.216667 0.590349 K\n0.069537 0.930463 0.250000 K\n0.930463 0.069537 0.750000 K\n0.044486 0.458819 0.598759 Mo\n0.541181 0.955514 0.901241 Mo\n0.955514 0.541181 0.401241 Mo\n0.458819 0.044486 0.098759 Mo\n0.022072 0.792991 0.933621 H\n0.207009 0.977928 0.566379 H\n0.977928 0.207009 0.066379 H\n0.792991 0.022072 0.433621 H\n0.004693 0.716340 0.813051 H\n0.283660 0.995307 0.686949 H\n0.995307 0.283660 0.186949 H\n0.716340 0.004693 0.313051 H\n0.750290 0.420205 0.567111 S\n0.579795 0.249710 0.932889 S\n0.249710 0.579795 0.432889 S\n0.420205 0.750290 0.067111 S\n0.215427 0.192634 0.395210 S\n0.807366 0.784573 0.104790 S\n0.784573 0.807366 0.604790 S\n0.192634 0.215427 0.895210 S\n0.889276 0.368963 0.648427 O\n0.631037 0.110724 0.851573 O\n0.110724 0.631037 0.351573 O\n0.368963 0.889276 0.148427 O\n0.788498 0.464209 0.428288 O\n0.535791 0.211502 0.071712 O\n0.211502 0.535791 0.571712 O\n0.464209 0.788498 0.928288 O\n0.722049 0.291522 0.559805 O\n0.708478 0.277951 0.940195 O\n0.277951 0.708478 0.440195 O\n0.291522 0.722049 0.059805 O\n0.622502 0.552029 0.624797 O\n0.447971 0.377498 0.875203 O\n0.377498 0.447971 0.375203 O\n0.552029 0.622502 0.124797 O\n0.216369 0.244041 0.531032 O\n0.755959 0.783631 0.968968 O\n0.783631 0.755959 0.468968 O\n0.244041 0.216369 0.031032 O\n0.119184 0.332572 0.309852 O\n0.667428 0.880816 0.190148 O\n0.880816 0.667428 0.690148 O\n0.332572 0.119184 0.809852 O\n0.149477 0.090105 0.405756 O\n0.909895 0.850523 0.094244 O\n0.850523 0.909895 0.594244 O\n0.090105 0.149477 0.905756 O\n0.372222 0.118561 0.341227 O\n0.881439 0.627778 0.158773 O\n0.627778 0.881439 0.658773 O\n0.118561 0.372222 0.841227 O\n0.069754 0.750622 0.848511 O\n0.249378 0.930246 0.651489 O\n0.930246 0.249378 0.151489 O\n0.750622 0.069754 0.348511 O\n",
"nsites": 64,
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],
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"formula_full": "K8 Mo4 H8 S8 O36",
"formula_reduced": "K2MoH2S2O9",
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"energy": -407.22865899,
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"spacegroup": 15
},
{
"id": "mp-1079292",
"created_at": "2022-09-04T14:47:09.893483Z",
"structure_string": "Cu1 Pb2 Cl2 O4\n1.0\n5.598399 0.000000 0.000000\n0.000000 5.598399 0.000000\n0.000000 0.000000 5.772192\nCu Pb Cl O\n1 2 2 4\ndirect\n0.000000 0.000000 0.296345 Cu\n0.000000 0.500000 0.068192 Pb\n0.500000 0.000000 0.068192 Pb\n0.000000 0.000000 0.759608 Cl\n0.500000 0.500000 0.820219 Cl\n0.230415 0.769585 0.257611 O\n0.769585 0.230415 0.257611 O\n0.769585 0.769585 0.257611 O\n0.230415 0.230415 0.257611 O\n",
"nsites": 9,
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"elements": [
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"Pb",
"Cl",
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],
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"density": 5.625155607465515,
"density_atomic": 0.0497478190229553,
"volume": 180.9124535860979,
"volume_molar": 12.105336230360539,
"formula_full": "Cu1 Pb2 Cl2 O4",
"formula_reduced": "CuPb2(ClO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -43.93944502,
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"updated_at": "2021-11-28T01:37:54.763000Z",
"spacegroup": 99
},
{
"id": "mp-863260",
"created_at": "2022-09-04T14:47:09.923697Z",
"structure_string": "Sr1 Mg2 As2\n1.0\n2.221272 -3.847357 0.000000\n2.221272 3.847357 0.000000\n0.000000 0.000000 7.449172\nSr Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.371578 Mg\n0.333333 0.666667 0.628422 Mg\n0.333333 0.666667 0.260884 As\n0.666667 0.333333 0.739116 As\n",
"nsites": 5,
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"elements": [
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"As"
],
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"volume": 127.32164081406745,
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"formula_full": "Sr1 Mg2 As2",
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"formula_anonymous": "AB2C2",
"energy": -19.0119094,
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"updated_at": "2021-11-28T01:37:54.881000Z",
"spacegroup": 164
},
{
"id": "mp-1204825",
"created_at": "2022-09-04T14:47:06.527892Z",
"structure_string": "Gd2 Zn40 Co4\n1.0\n0.000000 7.023729 7.023729\n7.023729 0.000000 7.023729\n7.023729 7.023729 0.000000\nGd Zn Co\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Gd\n0.750000 0.750000 0.750000 Gd\n0.568919 0.298942 0.298942 Zn\n0.298942 0.568919 0.833197 Zn\n0.298942 0.833197 0.568919 Zn\n0.833197 0.298942 0.298942 Zn\n0.298942 0.298942 0.568919 Zn\n0.568919 0.833197 0.298942 Zn\n0.833197 0.568919 0.298942 Zn\n0.298942 0.298942 0.833197 Zn\n0.298942 0.568919 0.298942 Zn\n0.833197 0.298942 0.568919 Zn\n0.568919 0.298942 0.833197 Zn\n0.298942 0.833197 0.298942 Zn\n0.681081 0.951058 0.951058 Zn\n0.951058 0.681081 0.416803 Zn\n0.951058 0.416803 0.681081 Zn\n0.416803 0.951058 0.951058 Zn\n0.951058 0.951058 0.681081 Zn\n0.681081 0.416803 0.951058 Zn\n0.416803 0.681081 0.951058 Zn\n0.951058 0.951058 0.416803 Zn\n0.951058 0.681081 0.951058 Zn\n0.416803 0.951058 0.681081 Zn\n0.681081 0.951058 0.416803 Zn\n0.951058 0.416803 0.951058 Zn\n0.864026 0.864026 0.135974 Zn\n0.135974 0.135974 0.864026 Zn\n0.864026 0.135974 0.864026 Zn\n0.135974 0.864026 0.135974 Zn\n0.135974 0.864026 0.864026 Zn\n0.864026 0.135974 0.135974 Zn\n0.385974 0.385974 0.114026 Zn\n0.114026 0.114026 0.385974 Zn\n0.385974 0.114026 0.385974 Zn\n0.114026 0.385974 0.114026 Zn\n0.114026 0.385974 0.385974 Zn\n0.385974 0.114026 0.114026 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n",
"nsites": 46,
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"volume": 693.0000014704818,
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"formula_full": "Gd2 Zn40 Co4",
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},
{
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