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{
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{
"id": "mp-1236332",
"created_at": "2022-09-04T14:43:54.459608Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n6.190496 -0.256954 -1.693818\n-2.244383 7.241191 -0.357801\n0.180375 -0.152914 5.079898\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.500000 0.000000 Li\n0.191942 0.656315 0.174529 Al\n0.808058 0.343685 0.825471 Al\n0.159496 0.490580 0.692114 H\n0.840504 0.509420 0.307886 H\n0.228501 0.865957 0.838192 H\n0.771499 0.134043 0.161808 H\n0.783230 0.870407 0.659744 Pb\n0.216770 0.129593 0.340256 Pb\n0.125775 0.459076 0.866091 O\n0.874225 0.540924 0.133909 O\n0.140665 0.847794 0.974951 O\n0.859335 0.152206 0.025049 O\n0.269409 0.827966 0.489904 F\n0.730591 0.172034 0.510097 F\n0.254967 0.493059 0.406759 F\n0.745033 0.506941 0.593241 F\n0.492169 0.729440 0.157969 F\n0.507831 0.270560 0.842031 F\n",
"nsites": 19,
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"elements": [
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"Al",
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"F"
],
"chemical_system": "Al-F-H-Li-O-Pb",
"density": 4.827697394848471,
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"volume": 226.09369512784636,
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"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
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"spacegroup": 2
},
{
"id": "mp-559027",
"created_at": "2022-09-04T14:40:09.411542Z",
"structure_string": "Sr4 H48 C16 S16 N8 O32\n1.0\n9.039488 0.000000 0.000000\n0.000000 7.868159 0.000000\n0.000000 6.673831 20.266411\nSr H C S N O\n4 48 16 16 8 32\ndirect\n0.214941 0.794893 0.032604 Sr\n0.714941 0.205107 0.467396 Sr\n0.285059 0.794893 0.532604 Sr\n0.785059 0.205107 0.967396 Sr\n0.791123 0.682851 0.606991 H\n0.748655 0.455026 0.109510 H\n0.572310 0.939534 0.282203 H\n0.870589 0.708985 0.362467 H\n0.524644 0.142691 0.168887 H\n0.556552 0.790729 0.365509 H\n0.960550 0.458208 0.203065 H\n0.594760 0.606409 0.231327 H\n0.475356 0.857309 0.831113 H\n0.595408 0.186101 0.692244 H\n0.661243 0.944593 0.821827 H\n0.338757 0.055407 0.178173 H\n0.405240 0.393591 0.768673 H\n0.251345 0.544974 0.890490 H\n0.039450 0.541792 0.796935 H\n0.927690 0.939534 0.782203 H\n0.629411 0.708985 0.862467 H\n0.161243 0.055407 0.678173 H\n0.918394 0.563029 0.570952 H\n0.370589 0.291015 0.137533 H\n0.460550 0.541792 0.296935 H\n0.975356 0.142691 0.668887 H\n0.418394 0.436971 0.929048 H\n0.095408 0.813899 0.807756 H\n0.081606 0.436971 0.429048 H\n0.904592 0.186101 0.192244 H\n0.838757 0.944593 0.321827 H\n0.943448 0.790729 0.865509 H\n0.448277 0.450953 0.229950 H\n0.751345 0.455026 0.609510 H\n0.072310 0.060466 0.217797 H\n0.708877 0.682851 0.106991 H\n0.539450 0.458208 0.703065 H\n0.551723 0.549047 0.770050 H\n0.948277 0.549047 0.270050 H\n0.024644 0.857309 0.331113 H\n0.427690 0.060466 0.717797 H\n0.581606 0.563029 0.070952 H\n0.404592 0.813899 0.307756 H\n0.129411 0.291015 0.637533 H\n0.208877 0.317149 0.393009 H\n0.056552 0.209271 0.134491 H\n0.905240 0.606409 0.731327 H\n0.051723 0.450953 0.729950 H\n0.443448 0.209271 0.634491 H\n0.094760 0.393591 0.268673 H\n0.291123 0.317149 0.893009 H\n0.248655 0.544974 0.390490 H\n0.976364 0.497946 0.761070 C\n0.197825 0.417399 0.418600 C\n0.476364 0.502054 0.738930 C\n0.503124 0.118696 0.676398 C\n0.496876 0.881304 0.323602 C\n0.413987 0.155294 0.146770 C\n0.697825 0.582601 0.081400 C\n0.802175 0.582601 0.581400 C\n0.996876 0.118696 0.176398 C\n0.302175 0.417399 0.918600 C\n0.913987 0.844706 0.353230 C\n0.086013 0.155294 0.646770 C\n0.523636 0.497946 0.261070 C\n0.003124 0.881304 0.823602 C\n0.586013 0.844706 0.853230 C\n0.023636 0.502054 0.238930 C\n0.357571 0.679182 0.695678 S\n0.291626 0.337343 0.495360 S\n0.081681 0.056795 0.848820 S\n0.642429 0.320818 0.304322 S\n0.918319 0.943205 0.151180 S\n0.708374 0.662657 0.504640 S\n0.418319 0.056795 0.348820 S\n0.791626 0.662657 0.004640 S\n0.567348 0.887678 0.929680 S\n0.142429 0.679182 0.195678 S\n0.932652 0.887678 0.429680 S\n0.581681 0.943205 0.651180 S\n0.208374 0.337343 0.995360 S\n0.067348 0.112322 0.570320 S\n0.857571 0.320818 0.804322 S\n0.432652 0.112322 0.070320 S\n0.948428 0.176873 0.862046 N\n0.051572 0.823127 0.137954 N\n0.551572 0.176873 0.362046 N\n0.726156 0.856785 0.966120 N\n0.773844 0.856785 0.466120 N\n0.448428 0.823127 0.637954 N\n0.226156 0.143215 0.533880 N\n0.273844 0.143215 0.033880 N\n0.959166 0.078962 0.415891 O\n0.246648 0.605281 0.157939 O\n0.459166 0.921038 0.084109 O\n0.793425 0.246604 0.755734 O\n0.540834 0.078962 0.915891 O\n0.351322 0.972029 0.413652 O\n0.047995 0.766046 0.466666 O\n0.681718 0.843032 0.703049 O\n0.148678 0.972029 0.913652 O\n0.946011 0.690661 0.018338 O\n0.746648 0.394719 0.342061 O\n0.753352 0.394719 0.842061 O\n0.234843 0.466206 0.031125 O\n0.446011 0.309339 0.481662 O\n0.765157 0.533794 0.968875 O\n0.053989 0.309339 0.981662 O\n0.040834 0.921038 0.584109 O\n0.553989 0.690661 0.518338 O\n0.734843 0.533794 0.468875 O\n0.648678 0.027971 0.586348 O\n0.851322 0.027971 0.086348 O\n0.265157 0.466206 0.531125 O\n0.952005 0.233954 0.533334 O\n0.452005 0.766046 0.966666 O\n0.206575 0.753396 0.244266 O\n0.181718 0.156968 0.796951 O\n0.318282 0.156968 0.296951 O\n0.253352 0.605281 0.657939 O\n0.818282 0.843032 0.203049 O\n0.547995 0.233954 0.033334 O\n0.706575 0.246604 0.255734 O\n0.293425 0.753396 0.744266 O\n",
"nsites": 124,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sr",
"density": 1.9907918333472083,
"density_atomic": 0.08602563344027074,
"volume": 1441.4308275462522,
"volume_molar": 7.000402692973239,
"formula_full": "Sr4 H48 C16 S16 N8 O32",
"formula_reduced": "SrH12C4S4(NO4)2",
"formula_anonymous": "AB2C4D4E8F12",
"energy": -716.6749182599999,
"energy_per_atom": -5.779636437580645,
"energy_above_hull": null,
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"band_gap": 5.7077,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.021000Z",
"spacegroup": 14
},
{
"id": "mp-1236109",
"created_at": "2022-09-04T14:40:09.447051Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
"nsites": 18,
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"elements": [
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"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.5878448480391825,
"density_atomic": 0.058494463702181615,
"volume": 307.72142970051146,
"volume_molar": 10.29523202513847,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
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"updated_at": "2021-11-28T01:34:47.177000Z",
"spacegroup": 1
},
{
"id": "mp-1227445",
"created_at": "2022-09-04T14:43:59.770355Z",
"structure_string": "Ba1 Sr1 Nd1 Tl1 Cu2 O7\n1.0\n3.888195 0.000000 0.000000\n0.000000 3.917983 0.000000\n0.000000 0.040074 12.627548\nBa Sr Nd Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484245 0.797747 Ba\n0.500000 0.483370 0.207451 Sr\n0.500000 0.496592 0.495378 Nd\n0.000000 0.913817 0.007995 Tl\n0.000000 0.994559 0.631708 Cu\n0.000000 0.995722 0.354422 Cu\n0.500000 0.994790 0.617054 O\n0.000000 0.494681 0.617815 O\n0.500000 0.996399 0.372786 O\n0.000000 0.495199 0.371446 O\n0.000000 0.994043 0.839104 O\n0.000000 0.005687 0.175142 O\n0.500000 0.569896 0.011953 O\n",
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],
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"density": 7.015012059874296,
"density_atomic": 0.06757930787291952,
"volume": 192.36657505350655,
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"formula_full": "Ba1 Sr1 Nd1 Tl1 Cu2 O7",
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"updated_at": "2021-11-28T01:36:12.058000Z",
"spacegroup": 6
},
{
"id": "mp-1235688",
"created_at": "2022-09-04T14:44:00.857177Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.495225 -3.013251 2.429796\n4.493792 -3.007574 -2.427442\n3.939290 -3.011868 6.014573\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.512910 0.962881 0.524522 Rb\n0.385319 0.344359 0.269960 Li\n0.006297 0.498420 0.994020 Cu\n0.508016 0.000133 0.994022 Cu\n0.754148 0.509864 0.735698 H\n0.202941 0.567701 0.229436 H\n0.584150 0.509077 0.907457 H\n0.090180 0.184560 0.725066 S\n0.913411 0.790526 0.295302 S\n0.785744 0.017606 0.790833 O\n0.190763 0.423298 0.790889 O\n0.221693 0.965171 0.227927 O\n0.806706 0.549835 0.227521 O\n0.691645 0.432666 0.875802 O\n0.300910 0.591163 0.107998 O\n0.191350 0.007264 0.801354 O\n0.811817 0.966511 0.221096 O\n0.185570 0.297535 0.517026 O\n0.824602 0.672350 0.501404 O\n",
"nsites": 19,
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"elements": [
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],
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"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
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"energy": -109.64271341,
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"updated_at": "2021-11-28T01:36:20.081000Z",
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},
{
"id": "mp-1197645",
"created_at": "2022-09-04T14:44:05.876288Z",
"structure_string": "Si4 B2 P2 H58 C18 N2\n1.0\n5.411542 -7.671492 0.000000\n5.411542 7.671492 0.000000\n0.000000 0.000000 11.598027\nSi B P H C N\n4 2 2 58 18 2\ndirect\n0.215509 0.978211 0.838728 Si\n0.978211 0.215509 0.838728 Si\n0.784491 0.021789 0.338728 Si\n0.021789 0.784491 0.338728 Si\n0.347478 0.347478 0.916704 B\n0.652522 0.652522 0.416704 B\n0.162914 0.162914 0.936960 P\n0.837086 0.837086 0.436960 P\n0.379585 0.827761 0.884512 H\n0.827761 0.379585 0.884512 H\n0.620415 0.172239 0.384512 H\n0.172239 0.620415 0.384512 H\n0.300036 0.873114 0.013523 H\n0.873114 0.300036 0.013523 H\n0.699964 0.126886 0.513523 H\n0.126886 0.699964 0.513523 H\n0.457150 0.011161 0.946265 H\n0.011161 0.457150 0.946265 H\n0.542850 0.988839 0.446265 H\n0.988839 0.542850 0.446265 H\n0.968335 0.824214 0.750506 H\n0.824214 0.968335 0.750506 H\n0.031665 0.175786 0.250506 H\n0.175786 0.031665 0.250506 H\n0.979249 0.767058 0.896454 H\n0.767058 0.979249 0.896454 H\n0.020751 0.232942 0.396454 H\n0.232942 0.020751 0.396454 H\n0.081716 0.712312 0.785634 H\n0.712312 0.081716 0.785634 H\n0.918284 0.287688 0.285634 H\n0.287688 0.918284 0.285634 H\n0.333067 0.936182 0.654053 H\n0.936182 0.333067 0.654053 H\n0.666933 0.063818 0.154053 H\n0.063818 0.666933 0.154053 H\n0.407916 0.129215 0.696690 H\n0.129215 0.407916 0.696690 H\n0.592084 0.870785 0.196690 H\n0.870785 0.592084 0.196690 H\n0.224527 0.056804 0.632680 H\n0.056804 0.224527 0.632680 H\n0.775473 0.943196 0.132680 H\n0.943196 0.775473 0.132680 H\n0.523111 0.639930 0.965825 H\n0.639930 0.523111 0.965825 H\n0.476889 0.360070 0.465825 H\n0.360070 0.476889 0.465825 H\n0.609486 0.609486 0.097406 H\n0.390514 0.390514 0.597406 H\n0.216567 0.379229 0.132180 H\n0.379229 0.216567 0.132180 H\n0.783433 0.620771 0.632180 H\n0.620771 0.783433 0.632180 H\n0.286551 0.559778 0.062089 H\n0.559778 0.286551 0.062089 H\n0.713449 0.440222 0.562089 H\n0.440222 0.713449 0.562089 H\n0.376061 0.527113 0.191419 H\n0.527113 0.376061 0.191419 H\n0.623939 0.472887 0.691419 H\n0.472887 0.623939 0.691419 H\n0.449433 0.316611 0.869261 H\n0.316611 0.449433 0.869261 H\n0.550567 0.683389 0.369261 H\n0.683389 0.550567 0.369261 H\n0.351392 0.917742 0.930125 C\n0.917742 0.351392 0.930125 C\n0.648608 0.082258 0.430125 C\n0.082258 0.648608 0.430125 C\n0.043510 0.804581 0.816509 C\n0.804581 0.043510 0.816509 C\n0.956490 0.195419 0.316509 C\n0.195419 0.956490 0.316509 C\n0.303957 0.030757 0.691668 C\n0.030757 0.303957 0.691668 C\n0.696043 0.969243 0.191668 C\n0.969243 0.696043 0.191668 C\n0.558358 0.558358 0.015535 C\n0.441642 0.441642 0.515535 C\n0.317805 0.475746 0.111513 C\n0.475746 0.317805 0.111513 C\n0.682195 0.524254 0.611513 C\n0.524254 0.682195 0.611513 C\n0.423014 0.423014 0.040854 N\n0.576986 0.576986 0.540854 N\n",
"nsites": 86,
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"elements": [
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"B",
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"N"
],
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"density": 0.8597402629614056,
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"volume": 962.9749303112249,
"volume_molar": 6.743221603122542,
"formula_full": "Si4 B2 P2 H58 C18 N2",
"formula_reduced": "Si2BPH29C9N",
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"energy": -442.60736364,
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"updated_at": "2021-11-28T01:36:35.248000Z",
"spacegroup": 36
},
{
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"id": "mp-1233545",
"created_at": "2022-09-04T14:44:15.486872Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.601185 -0.193860 -0.050661\n4.162035 7.392983 -0.086048\n4.234035 2.354763 7.126461\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.617106 0.271383 0.855409 Mg\n0.141234 0.144828 0.152264 Fe\n0.355679 0.353712 0.361085 Fe\n0.646562 0.653230 0.634165 Fe\n0.016560 0.994819 0.010486 Ni\n0.493424 0.509901 0.486085 Ni\n0.857421 0.848555 0.853394 Sb\n0.051547 0.746044 0.447508 P\n0.450521 0.059339 0.751721 P\n0.746074 0.431027 0.048872 P\n0.238561 0.542043 0.964654 P\n0.542578 0.953701 0.257249 P\n0.954690 0.251265 0.544727 P\n0.103698 0.305447 0.530628 O\n0.295856 0.525027 0.112342 O\n0.068792 0.907794 0.255594 O\n0.538361 0.098500 0.314896 O\n0.996372 0.833732 0.602481 O\n0.245247 0.600814 0.444484 O\n0.261257 0.064850 0.915513 O\n0.440591 0.251923 0.601449 O\n0.143175 0.403122 0.019112 O\n0.601506 0.447090 0.238120 O\n0.091567 0.753097 0.919296 O\n0.394876 0.033197 0.165734 O\n0.609775 0.039251 0.819721 O\n0.912432 0.244995 0.067649 O\n0.407569 0.522209 0.779338 O\n0.814708 0.609943 0.950319 O\n0.544108 0.758741 0.403796 O\n0.747105 0.928491 0.087339 O\n0.749702 0.393091 0.573813 O\n0.999819 0.175436 0.395959 O\n0.513589 0.889906 0.697892 O\n0.915324 0.094290 0.758254 O\n0.675208 0.435804 0.913351 O\n0.903344 0.673406 0.487176 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.59862565421285,
"density_atomic": 0.08011899714756905,
"volume": 461.8130695252049,
"volume_molar": 7.516495431049866,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.79665009,
"energy_per_atom": -7.508017570000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.45865009,
"band_gap": 0.758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.618000Z",
"spacegroup": 1
}
]
}