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{
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"results": [
{
"id": "mp-862744",
"created_at": "2022-09-04T14:47:27.766242Z",
"structure_string": "Pm2 Zn1 Ir1\n1.0\n0.000000 3.579927 3.579927\n3.579927 0.000000 3.579927\n3.579927 3.579927 0.000000\nPm Zn Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ir\n",
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"formula_full": "Pm2 Zn1 Ir1",
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{
"id": "mp-24018",
"created_at": "2022-09-04T14:47:27.795774Z",
"structure_string": "Ca4 Zn4 As4 H4 O20\n1.0\n6.024186 0.000000 0.000000\n0.000000 7.603790 0.000000\n0.000000 0.000000 9.166059\nCa Zn As H O\n4 4 4 4 20\ndirect\n0.023495 0.369122 0.827367 Ca\n0.523495 0.130878 0.172633 Ca\n0.976505 0.869122 0.672633 Ca\n0.476505 0.630878 0.327367 Ca\n0.258467 0.765175 0.993378 Zn\n0.758467 0.734825 0.006622 Zn\n0.741533 0.265175 0.506622 Zn\n0.241533 0.234825 0.493378 Zn\n0.982642 0.374525 0.175230 As\n0.482642 0.125475 0.824770 As\n0.017358 0.874525 0.324770 As\n0.517358 0.625475 0.675230 As\n0.978542 0.005884 0.979491 H\n0.478542 0.494116 0.020509 H\n0.021458 0.505884 0.520509 H\n0.521458 0.994116 0.479491 H\n0.991637 0.891731 0.927176 O\n0.491637 0.608269 0.072824 O\n0.008363 0.391731 0.572824 O\n0.508363 0.108269 0.427176 O\n0.745218 0.605311 0.789139 O\n0.245218 0.894689 0.210861 O\n0.254782 0.105311 0.710861 O\n0.754782 0.394689 0.289139 O\n0.489421 0.449543 0.554531 O\n0.989421 0.050457 0.445469 O\n0.510579 0.949543 0.945469 O\n0.010579 0.550457 0.054531 O\n0.591204 0.794950 0.560103 O\n0.091204 0.705050 0.439897 O\n0.408796 0.294950 0.939897 O\n0.908796 0.205050 0.060103 O\n0.231284 0.347928 0.267087 O\n0.731284 0.152072 0.732913 O\n0.768716 0.847928 0.232913 O\n0.268716 0.652072 0.767087 O\n",
"nsites": 36,
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"elements": [
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"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-O-Zn",
"density": 4.1354810213373785,
"density_atomic": 0.08574155702289878,
"volume": 419.8664130905107,
"volume_molar": 7.023596222298227,
"formula_full": "Ca4 Zn4 As4 H4 O20",
"formula_reduced": "CaZnAsHO5",
"formula_anonymous": "ABCDE5",
"energy": -222.06258529,
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"updated_at": "2021-11-28T01:38:14.824000Z",
"spacegroup": 19
},
{
"id": "mp-1222219",
"created_at": "2022-09-04T14:47:27.767629Z",
"structure_string": "Mn6 Fe6 P8 O32\n1.0\n11.479084 0.000000 0.000000\n0.000000 6.340277 0.000000\n0.000000 1.440692 8.833440\nMn Fe P O\n6 6 8 32\ndirect\n0.614799 0.597121 0.061328 Mn\n0.114799 0.402879 0.938672 Mn\n0.427617 0.416568 0.726802 Mn\n0.927617 0.583432 0.273198 Mn\n0.570120 0.079650 0.279803 Mn\n0.070120 0.920350 0.720197 Mn\n0.304073 0.637157 0.365674 Fe\n0.804073 0.362843 0.634326 Fe\n0.696183 0.861814 0.632908 Fe\n0.196183 0.138186 0.367092 Fe\n0.385891 0.887125 0.928900 Fe\n0.885891 0.112875 0.071100 Fe\n0.360666 0.370741 0.092182 P\n0.860666 0.629259 0.907818 P\n0.639762 0.130428 0.908255 P\n0.139762 0.869572 0.091745 P\n0.414549 0.942796 0.607317 P\n0.914549 0.057204 0.392683 P\n0.585376 0.556687 0.392916 P\n0.085376 0.443313 0.607084 P\n0.294399 0.366362 0.941666 O\n0.794399 0.633638 0.058334 O\n0.710872 0.132177 0.055802 O\n0.210872 0.867823 0.944198 O\n0.324749 0.928432 0.480334 O\n0.824749 0.071568 0.519666 O\n0.674608 0.570168 0.521106 O\n0.174608 0.429832 0.478894 O\n0.414106 0.735891 0.727202 O\n0.914106 0.264109 0.272798 O\n0.587149 0.763251 0.273880 O\n0.087149 0.236749 0.726120 O\n0.538704 0.983760 0.536794 O\n0.038704 0.016240 0.463206 O\n0.460847 0.515549 0.463067 O\n0.960847 0.484451 0.536933 O\n0.432408 0.582173 0.074362 O\n0.932408 0.417827 0.925638 O\n0.564049 0.923199 0.929716 O\n0.064049 0.076801 0.070284 O\n0.378334 0.116483 0.701964 O\n0.878334 0.883517 0.298036 O\n0.622473 0.381540 0.299585 O\n0.122473 0.618460 0.700415 O\n0.433736 0.166177 0.130088 O\n0.933736 0.833823 0.869912 O\n0.568887 0.339515 0.876163 O\n0.068887 0.660485 0.123837 O\n0.273774 0.383921 0.225264 O\n0.773774 0.616079 0.774736 O\n0.721868 0.115416 0.771399 O\n0.221868 0.884584 0.228601 O\n",
"nsites": 52,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.679229009509309,
"density_atomic": 0.08088314208847278,
"volume": 642.9028182797424,
"volume_molar": 7.445483205156365,
"formula_full": "Mn6 Fe6 P8 O32",
"formula_reduced": "Mn3Fe3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -432.37603139,
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"updated_at": "2021-11-28T01:38:07.518000Z",
"spacegroup": 4
},
{
"id": "mp-1057787",
"created_at": "2022-09-04T14:47:27.773762Z",
"structure_string": "K1 P1\n1.0\n-2.335702 2.414504 3.354271\n2.335702 -2.414504 3.354271\n2.335702 2.414504 -3.354271\nK P\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 P\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "K-P",
"density": 1.5377668499883854,
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"volume": 75.66647468639096,
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"formula_full": "K1 P1",
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"formula_anonymous": "AB",
"energy": -5.33013237,
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"updated_at": "2021-11-28T01:38:09.359000Z",
"spacegroup": 71
},
{
"id": "mp-768952",
"created_at": "2022-09-04T14:47:27.776771Z",
"structure_string": "Bi4 B4 O14\n1.0\n-5.431708 0.000000 0.000000\n1.215788 6.472834 0.000000\n-0.449656 -2.504697 -7.596212\nBi B O\n4 4 14\ndirect\n0.813865 0.594296 0.858679 Bi\n0.274658 0.191431 0.604820 Bi\n0.725342 0.808569 0.395180 Bi\n0.186135 0.405704 0.141321 Bi\n0.648393 0.151739 0.836346 B\n0.201773 0.673555 0.579095 B\n0.798227 0.326445 0.420905 B\n0.351607 0.848261 0.163654 B\n0.475578 0.307572 0.879867 O\n0.906670 0.276253 0.866156 O\n0.381352 0.988832 0.035038 O\n0.052918 0.831250 0.607047 O\n0.192787 0.568081 0.704550 O\n0.663061 0.398941 0.575316 O\n0.579955 0.998715 0.664382 O\n0.420045 0.001285 0.335618 O\n0.336939 0.601059 0.424684 O\n0.807213 0.431919 0.295450 O\n0.947082 0.168750 0.392953 O\n0.618648 0.011168 0.964962 O\n0.093330 0.723747 0.133844 O\n0.524422 0.692428 0.120133 O\n",
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"elements": [
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"density": 6.858964264874989,
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"formula_full": "Bi4 B4 O14",
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"energy": -148.97409484,
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{
"id": "mp-1221112",
"created_at": "2022-09-04T14:47:27.784609Z",
"structure_string": "Na4 Ca4 N12\n1.0\n0.000000 4.640529 11.984894\n3.581544 0.000000 11.984894\n3.581544 4.640529 0.000000\nNa Ca N\n4 4 12\ndirect\n0.682048 0.682048 0.817952 Na\n0.432048 0.432048 0.567952 Na\n0.817952 0.817952 0.682048 Na\n0.567952 0.567952 0.432048 Na\n0.173390 0.173390 0.326610 Ca\n0.923390 0.923390 0.076610 Ca\n0.326610 0.326610 0.173390 Ca\n0.076610 0.076610 0.923390 Ca\n0.880433 0.405555 0.115045 N\n0.405555 0.880433 0.598967 N\n0.134955 0.651033 0.369567 N\n0.651033 0.134955 0.844445 N\n0.115045 0.598967 0.880433 N\n0.598967 0.115045 0.405555 N\n0.773984 0.226016 0.226016 N\n0.226016 0.773984 0.773984 N\n0.023984 0.476016 0.476016 N\n0.476016 0.023984 0.023984 N\n0.369567 0.844445 0.134955 N\n0.844445 0.369567 0.651033 N\n",
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"elements": [
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"volume": 398.38407986385585,
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"formula_full": "Na4 Ca4 N12",
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{
"id": "mp-1203988",
"created_at": "2022-09-04T14:47:27.786808Z",
"structure_string": "H30 Pd2 Ru2 N18 O22\n1.0\n9.325686 0.000000 0.000000\n-3.318008 9.813241 0.000000\n-4.398661 -3.438475 9.002268\nH Pd Ru N O\n30 2 2 18 22\ndirect\n0.262522 0.122477 0.759523 H\n0.737478 0.877523 0.240477 H\n0.274609 0.410265 0.954376 H\n0.725391 0.589735 0.045624 H\n0.329016 0.376917 0.825047 H\n0.670984 0.623083 0.174953 H\n0.211153 0.468135 0.814179 H\n0.788847 0.531865 0.185821 H\n0.015872 0.136887 0.966871 H\n0.984128 0.863113 0.033129 H\n0.047784 0.009398 0.879728 H\n0.952216 0.990602 0.120272 H\n0.211444 0.174953 0.984256 H\n0.788556 0.825047 0.015744 H\n0.679373 0.953064 0.580788 H\n0.320627 0.046936 0.419212 H\n0.781544 0.927495 0.487244 H\n0.218456 0.072505 0.512756 H\n0.829332 0.892294 0.643585 H\n0.170668 0.107706 0.356415 H\n0.047575 0.301989 0.524756 H\n0.952425 0.698011 0.475244 H\n0.917110 0.122783 0.437813 H\n0.082890 0.877217 0.562187 H\n0.837603 0.238633 0.478040 H\n0.162397 0.761367 0.521960 H\n0.051829 0.770690 0.807506 H\n0.948171 0.229310 0.192494 H\n0.861938 0.713629 0.785607 H\n0.138062 0.286371 0.214393 H\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.003023 0.177173 0.717877 Ru\n0.996977 0.822827 0.282123 Ru\n0.880454 0.255227 0.761553 N\n0.119546 0.744773 0.238447 N\n0.566117 0.484011 0.704952 N\n0.433883 0.515989 0.295048 N\n0.336914 0.586865 0.518799 N\n0.663086 0.413135 0.481201 N\n0.564227 0.010888 0.837303 N\n0.435773 0.989112 0.162697 N\n0.402614 0.777594 0.924900 N\n0.597386 0.222406 0.075100 N\n0.230050 0.382269 0.842299 N\n0.769950 0.617731 0.157701 N\n0.078922 0.119282 0.910878 N\n0.921078 0.880718 0.089122 N\n0.796495 0.961771 0.591311 N\n0.203505 0.038229 0.408689 N\n0.945122 0.216569 0.515336 N\n0.054878 0.783431 0.484664 N\n0.145744 0.089574 0.674413 O\n0.854256 0.910426 0.325587 O\n0.814056 0.314657 0.806134 O\n0.185944 0.685343 0.193866 O\n0.708427 0.578528 0.818490 O\n0.291573 0.421472 0.181510 O\n0.462718 0.383265 0.716967 O\n0.537282 0.616735 0.283033 O\n0.373804 0.717178 0.530070 O\n0.626196 0.282822 0.469930 O\n0.201596 0.508805 0.516085 O\n0.798404 0.491195 0.483915 O\n0.471252 0.034607 0.728040 O\n0.528748 0.965393 0.271960 O\n0.697329 0.995938 0.852008 O\n0.302671 0.004062 0.147992 O\n0.508221 0.722669 0.961719 O\n0.491779 0.277331 0.038281 O\n0.240528 0.697425 0.846228 O\n0.759472 0.302575 0.153772 O\n0.958263 0.799986 0.796876 O\n0.041737 0.200014 0.203124 O\n",
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],
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"density": 2.115018520871482,
"density_atomic": 0.08982278753945906,
"volume": 823.8443943580784,
"volume_molar": 6.7044687934612135,
"formula_full": "H30 Pd2 Ru2 N18 O22",
"formula_reduced": "H15PdRuN9O11",
"formula_anonymous": "ABC9D11E15",
"energy": -447.63614905,
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"spacegroup": 2
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{
"id": "mp-13675",
"created_at": "2022-09-04T14:47:27.787144Z",
"structure_string": "Cd2 Pd6 O8\n1.0\n5.844106 0.000000 0.000000\n0.000000 5.844106 0.000000\n0.000000 0.000000 5.844106\nCd Pd O\n2 6 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.750000 0.000000 0.500000 Pd\n0.500000 0.750000 0.000000 Pd\n0.000000 0.500000 0.750000 Pd\n0.000000 0.500000 0.250000 Pd\n0.250000 0.000000 0.500000 Pd\n0.500000 0.250000 0.000000 Pd\n0.750000 0.250000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.750000 0.750000 0.750000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.250000 0.250000 0.250000 O\n0.750000 0.250000 0.750000 O\n",
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"volume": 199.59711222383876,
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"formula_full": "Cd2 Pd6 O8",
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{
"id": "mp-28927",
"created_at": "2022-09-04T14:47:27.794539Z",
"structure_string": "Ba1 Ni2 P4\n1.0\n-3.288803 3.288803 2.890334\n3.288803 -3.288803 2.890334\n3.288803 3.288803 -2.890334\nBa Ni P\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.741942 0.241942 P\n0.741942 0.500000 0.241942 P\n0.258058 0.500000 0.758058 P\n0.500000 0.258058 0.758058 P\n",
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{
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"structure_string": "In4 Cu4 Si2 S12\n1.0\n3.430832 5.995863 0.000000\n-3.430832 5.995863 0.000000\n0.000000 4.195513 11.354956\nIn Cu Si S\n4 4 2 12\ndirect\n0.534492 0.300747 0.441250 In\n0.171775 0.311384 0.746661 In\n0.311384 0.171775 0.246661 In\n0.300747 0.534492 0.941250 In\n0.389477 0.813255 0.596938 Cu\n0.787836 0.013921 0.746412 Cu\n0.813255 0.389477 0.096938 Cu\n0.013921 0.787836 0.246412 Cu\n0.407608 0.929953 0.004453 Si\n0.929953 0.407608 0.504453 Si\n0.692355 0.149794 0.248903 S\n0.830107 0.351495 0.690836 S\n0.535731 0.031617 0.637384 S\n0.082645 0.112088 0.954825 S\n0.112088 0.082645 0.454825 S\n0.149794 0.692355 0.748903 S\n0.031617 0.535731 0.137384 S\n0.601343 0.111614 0.939439 S\n0.351495 0.830107 0.190836 S\n0.111614 0.601343 0.439439 S\n0.617108 0.616649 0.440347 S\n0.616649 0.617108 0.940347 S\n",
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}