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{
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{
"id": "mp-722979",
"created_at": "2022-09-04T14:40:14.317473Z",
"structure_string": "K4 Zn2 H16 N8\n1.0\n-6.932090 0.000000 0.000000\n3.266874 6.751368 0.000000\n-0.824459 -2.398237 -7.724727\nK Zn H N\n4 2 16 8\ndirect\n0.251738 0.502388 0.139383 K\n0.748262 0.497612 0.860617 K\n0.306395 0.574204 0.687559 K\n0.693605 0.425796 0.312441 K\n0.223356 0.106756 0.765026 Zn\n0.776644 0.893244 0.234974 Zn\n0.080465 0.798783 0.083806 H\n0.919535 0.201217 0.916194 H\n0.095784 0.833535 0.287234 H\n0.904216 0.166465 0.712766 H\n0.484137 0.102193 0.948749 H\n0.515863 0.897807 0.051251 H\n0.286432 0.112059 0.062973 H\n0.713568 0.887941 0.937027 H\n0.316581 0.164499 0.478244 H\n0.683419 0.835501 0.521756 H\n0.513355 0.140316 0.540666 H\n0.486645 0.859684 0.459334 H\n0.096423 0.207053 0.353381 H\n0.903577 0.792947 0.646619 H\n0.094281 0.744381 0.547637 H\n0.905719 0.255619 0.452363 H\n0.012486 0.245984 0.816184 N\n0.987514 0.754016 0.183816 N\n0.401212 0.192776 0.989191 N\n0.598788 0.807224 0.010809 N\n0.424864 0.225596 0.580987 N\n0.575136 0.774404 0.419013 N\n0.043338 0.786694 0.670974 N\n0.956662 0.213306 0.329026 N\n",
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],
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"formula_full": "K4 Zn2 H16 N8",
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"updated_at": "2021-11-28T01:34:52.001000Z",
"spacegroup": 2
},
{
"id": "mp-827",
"created_at": "2022-09-04T14:42:11.374481Z",
"structure_string": "K2 N6\n1.0\n-3.113248 3.113248 3.642060\n3.113248 -3.113248 3.642060\n3.113248 3.113248 -3.642060\nK N\n2 6\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.134887 0.634887 0.769774 N\n0.865113 0.365113 0.230226 N\n0.634887 0.865113 0.500000 N\n0.365113 0.134887 0.500000 N\n",
"nsites": 8,
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"elements": [
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"N"
],
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"density": 1.907936630120088,
"density_atomic": 0.05665724645315428,
"volume": 141.19994353440055,
"volume_molar": 10.62907419085265,
"formula_full": "K2 N6",
"formula_reduced": "KN3",
"formula_anonymous": "AB3",
"energy": -55.58248788,
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"band_gap": 4.1465,
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"total_magnetization": 4.12e-05,
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"updated_at": "2021-11-28T01:35:36.682000Z",
"spacegroup": 140
},
{
"id": "mp-626293",
"created_at": "2022-09-04T14:48:09.099865Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.262166 0.000000 0.000000\n0.080921 6.473311 0.000000\n0.009311 0.125864 11.325900\nSr H O\n2 32 20\ndirect\n0.002804 0.011083 0.747746 Sr\n0.993903 0.998053 0.242890 Sr\n0.727437 0.383715 0.645507 H\n0.858200 0.310381 0.530956 H\n0.279213 0.620695 0.656363 H\n0.098628 0.671539 0.560325 H\n0.402210 0.284707 0.650728 H\n0.317673 0.151158 0.542264 H\n0.554030 0.961007 0.624780 H\n0.612127 0.719583 0.641586 H\n0.278450 0.383628 0.150423 H\n0.038764 0.456009 0.128531 H\n0.733104 0.612671 0.140913 H\n0.867334 0.689790 0.027902 H\n0.557732 0.039929 0.117762 H\n0.626476 0.274509 0.136160 H\n0.394231 0.734814 0.145957 H\n0.321429 0.863346 0.030700 H\n0.265391 0.627652 0.370123 H\n0.019855 0.572798 0.378272 H\n0.701511 0.422230 0.330449 H\n0.043634 0.307827 0.377331 H\n0.613929 0.734524 0.354717 H\n0.678448 0.864843 0.468258 H\n0.441793 0.034546 0.374247 H\n0.401843 0.271945 0.352616 H\n0.968744 0.560214 0.869002 H\n0.724399 0.620122 0.854983 H\n0.279943 0.396778 0.854075 H\n0.144345 0.314317 0.964608 H\n0.456156 0.966311 0.872341 H\n0.392435 0.727917 0.857839 H\n0.694563 0.145187 0.954924 H\n0.609546 0.282380 0.846399 H\n0.500197 0.505578 0.686984 O\n0.517468 0.493976 0.184214 O\n0.545051 0.485760 0.314508 O\n0.502529 0.506702 0.818913 O\n0.852999 0.298369 0.619122 O\n0.144758 0.705523 0.640238 O\n0.344516 0.143370 0.627976 O\n0.672025 0.857229 0.613065 O\n0.134571 0.330669 0.126919 O\n0.873460 0.677091 0.117281 O\n0.682718 0.134381 0.111263 O\n0.335851 0.872236 0.119947 O\n0.123424 0.690486 0.379620 O\n0.890266 0.330288 0.381113 O\n0.660015 0.874353 0.378555 O\n0.324485 0.142840 0.374318 O\n0.867223 0.678463 0.881206 O\n0.137477 0.332942 0.877757 O\n0.335231 0.868148 0.884494 O\n0.668626 0.138963 0.868458 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.9078008429518534,
"density_atomic": 0.11761697041968638,
"volume": 459.11741993791094,
"volume_molar": 5.120129126359501,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.36647997,
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"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:38:28.799000Z",
"spacegroup": 1
},
{
"id": "mp-652364",
"created_at": "2022-09-04T14:47:45.237143Z",
"structure_string": "P20 N20 Cl40\n1.0\n6.403344 0.000000 0.000000\n0.000000 15.816954 0.000000\n0.000000 0.000000 19.918418\nP N Cl\n20 20 40\ndirect\n0.664301 0.140707 0.163998 P\n0.491146 0.120905 0.636571 P\n0.151177 0.411913 0.503408 P\n0.649475 0.994942 0.741480 P\n0.991146 0.379095 0.363429 P\n0.335699 0.640707 0.336002 P\n0.149475 0.505058 0.258520 P\n0.166154 0.417173 0.982494 P\n0.833846 0.917173 0.517506 P\n0.651177 0.088087 0.496592 P\n0.850525 0.005058 0.241480 P\n0.350525 0.494942 0.758520 P\n0.348823 0.588087 0.003408 P\n0.835699 0.859293 0.663998 P\n0.008854 0.879095 0.136571 P\n0.508854 0.620905 0.863429 P\n0.164301 0.359293 0.836002 P\n0.666154 0.082827 0.017506 P\n0.848823 0.911913 0.996592 P\n0.333846 0.582827 0.482494 P\n0.188732 0.405325 0.905102 N\n0.518542 0.116005 0.558765 N\n0.245248 0.595590 0.271490 N\n0.754752 0.095590 0.228510 N\n0.981458 0.883995 0.058765 N\n0.745248 0.904410 0.728510 N\n0.787929 0.006903 0.985143 N\n0.254752 0.404410 0.771490 N\n0.212071 0.506903 0.514857 N\n0.287929 0.493097 0.014857 N\n0.929757 0.956753 0.178097 N\n0.570243 0.043247 0.678097 N\n0.018542 0.383995 0.441235 N\n0.429757 0.543247 0.821903 N\n0.712071 0.993097 0.485143 N\n0.481458 0.616005 0.941235 N\n0.311268 0.594675 0.405102 N\n0.811268 0.905325 0.594898 N\n0.688732 0.094675 0.094898 N\n0.070243 0.456753 0.321903 N\n0.708772 0.741932 0.659861 Cl\n0.641983 0.666316 0.319584 Cl\n0.263290 0.313255 0.032586 Cl\n0.119452 0.270163 0.328785 Cl\n0.358440 0.075499 0.992905 Cl\n0.516767 0.621170 0.084729 Cl\n0.644897 0.933996 0.294876 Cl\n0.183259 0.138855 0.652772 Cl\n0.208772 0.758068 0.340139 Cl\n0.858440 0.424501 0.007095 Cl\n0.144897 0.566004 0.705124 Cl\n0.355103 0.433996 0.205124 Cl\n0.416865 0.978407 0.809045 Cl\n0.583135 0.478407 0.690955 Cl\n0.858017 0.333684 0.819584 Cl\n0.791228 0.258068 0.159861 Cl\n0.380548 0.729837 0.828785 Cl\n0.236710 0.686745 0.532586 Cl\n0.083135 0.021593 0.309045 Cl\n0.316741 0.861144 0.152772 Cl\n0.880548 0.770163 0.171215 Cl\n0.908368 0.162300 0.489464 Cl\n0.619452 0.229837 0.671215 Cl\n0.816741 0.638856 0.847228 Cl\n0.641560 0.575499 0.507095 Cl\n0.091632 0.662300 0.010536 Cl\n0.916865 0.521593 0.190955 Cl\n0.016767 0.878830 0.915271 Cl\n0.291228 0.241932 0.840139 Cl\n0.141983 0.833684 0.680416 Cl\n0.358017 0.166316 0.180416 Cl\n0.736710 0.813255 0.467414 Cl\n0.763290 0.186745 0.967414 Cl\n0.483233 0.121170 0.415271 Cl\n0.591632 0.837700 0.989464 Cl\n0.855103 0.066004 0.794876 Cl\n0.141560 0.924501 0.492905 Cl\n0.983233 0.378830 0.584729 Cl\n0.683259 0.361144 0.347228 Cl\n0.408368 0.337700 0.510536 Cl\n",
"nsites": 80,
"nelements": 3,
"elements": [
"P",
"N",
"Cl"
],
"chemical_system": "Cl-N-P",
"density": 1.907775512337224,
"density_atomic": 0.03965568533016806,
"volume": 2017.3652109131501,
"volume_molar": 15.186071580557597,
"formula_full": "P20 N20 Cl40",
"formula_reduced": "PNCl2",
"formula_anonymous": "ABC2",
"energy": -426.45651448,
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"energy_uncorrected": -394.67651448,
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"updated_at": "2021-11-28T01:38:22.138000Z",
"spacegroup": 19
},
{
"id": "mp-1182293",
"created_at": "2022-09-04T14:44:23.196413Z",
"structure_string": "Br4 O16\n1.0\n13.183833 0.000000 0.000000\n0.000000 5.504168 0.000000\n0.000000 0.769720 6.904319\nBr O\n4 16\ndirect\n0.516309 0.185133 0.770954 Br\n0.016309 0.814867 0.229046 Br\n0.481991 0.401885 0.080029 Br\n0.981991 0.598115 0.919971 Br\n0.259430 0.176739 0.007747 O\n0.759430 0.823261 0.992253 O\n0.246141 0.943567 0.016482 O\n0.746141 0.056433 0.983518 O\n0.254329 0.841691 0.858785 O\n0.754329 0.158309 0.141215 O\n0.241249 0.293526 0.483011 O\n0.741249 0.706474 0.516989 O\n0.214116 0.505328 0.494777 O\n0.714116 0.494672 0.505223 O\n0.428004 0.785783 0.431829 O\n0.928004 0.214217 0.568171 O\n0.542892 0.920171 0.663725 O\n0.042892 0.079829 0.336275 O\n0.471639 0.802545 0.274530 O\n0.971639 0.197455 0.725470 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 501.0190315309947,
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"formula_full": "Br4 O16",
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"updated_at": "2021-11-28T01:36:26.479000Z",
"spacegroup": 4
},
{
"id": "mp-1190109",
"created_at": "2022-09-04T14:45:18.594868Z",
"structure_string": "K4 N4 O12\n1.0\n9.512412 0.000000 0.000000\n0.000000 5.163495 0.000000\n0.000000 0.000000 7.166738\nK N O\n4 4 12\ndirect\n0.253301 0.250000 0.582866 K\n0.753301 0.250000 0.917134 K\n0.746699 0.750000 0.417134 K\n0.246699 0.750000 0.082866 K\n0.521759 0.250000 0.293696 N\n0.021759 0.250000 0.206304 N\n0.478241 0.750000 0.706304 N\n0.978241 0.750000 0.793696 N\n0.655778 0.250000 0.303450 O\n0.155778 0.250000 0.196550 O\n0.344222 0.750000 0.696550 O\n0.844222 0.750000 0.803450 O\n0.043099 0.536789 0.789251 O\n0.543099 0.963211 0.710749 O\n0.956901 0.036789 0.210749 O\n0.456901 0.463211 0.289251 O\n0.956901 0.463211 0.210749 O\n0.456901 0.036789 0.289251 O\n0.043099 0.963211 0.789251 O\n0.543099 0.536789 0.710749 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "K-N-O",
"density": 1.907735008956129,
"density_atomic": 0.056816444784556275,
"volume": 352.01076159971836,
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"formula_full": "K4 N4 O12",
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"updated_at": "2021-11-28T01:36:55.341000Z",
"spacegroup": 62
},
{
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"id": "mp-1195205",
"created_at": "2022-09-04T14:46:52.731516Z",
"structure_string": "Li4 P8 H32 N4 O32\n1.0\n7.766449 0.000000 0.000000\n0.000000 13.078662 0.000000\n-1.418400 0.000000 7.507781\nLi P H N O\n4 8 32 4 32\ndirect\n0.838307 0.396028 0.311559 Li\n0.161693 0.896028 0.188441 Li\n0.161693 0.603972 0.688441 Li\n0.838307 0.103972 0.811559 Li\n0.812749 0.165821 0.421590 P\n0.187251 0.665821 0.078410 P\n0.187251 0.834179 0.578410 P\n0.812749 0.334179 0.921590 P\n0.244491 0.427050 0.453362 P\n0.755509 0.927050 0.046638 P\n0.755509 0.572950 0.546638 P\n0.244491 0.072950 0.953362 P\n0.313672 0.045530 0.457560 H\n0.686328 0.545530 0.042440 H\n0.686328 0.954470 0.542440 H\n0.313672 0.454470 0.957560 H\n0.501366 0.116964 0.497003 H\n0.498634 0.616964 0.002997 H\n0.498634 0.883036 0.502997 H\n0.501366 0.383036 0.997003 H\n0.330220 0.147982 0.329296 H\n0.669780 0.647982 0.170704 H\n0.669780 0.852018 0.670704 H\n0.330220 0.352018 0.829296 H\n0.311328 0.164044 0.543204 H\n0.688672 0.664044 0.956796 H\n0.688672 0.835956 0.456796 H\n0.311328 0.335956 0.043204 H\n0.727927 0.184553 0.135686 H\n0.272073 0.684553 0.364314 H\n0.272073 0.815447 0.864314 H\n0.727927 0.315447 0.635686 H\n0.952912 0.044944 0.303666 H\n0.047088 0.544944 0.196334 H\n0.047088 0.955056 0.696334 H\n0.952912 0.455056 0.803666 H\n0.079601 0.305740 0.537765 H\n0.920399 0.805740 0.962235 H\n0.920399 0.694260 0.462235 H\n0.079601 0.194260 0.037765 H\n0.510159 0.436545 0.381992 H\n0.489841 0.936545 0.118008 H\n0.489841 0.563455 0.618008 H\n0.510159 0.063455 0.881992 H\n0.363887 0.118855 0.456767 N\n0.636113 0.618855 0.043233 N\n0.636113 0.881145 0.543233 N\n0.363887 0.381145 0.956767 N\n0.672836 0.166088 0.239718 O\n0.327164 0.666088 0.260282 O\n0.327164 0.833912 0.760282 O\n0.672836 0.333912 0.739718 O\n0.980651 0.109226 0.381878 O\n0.019349 0.609226 0.118122 O\n0.019349 0.890774 0.618122 O\n0.980651 0.390774 0.881878 O\n0.725045 0.108750 0.555821 O\n0.274955 0.608750 0.944179 O\n0.274955 0.891250 0.444179 O\n0.725045 0.391250 0.055821 O\n0.866914 0.275236 0.480075 O\n0.133086 0.775236 0.019925 O\n0.133086 0.724764 0.519925 O\n0.866914 0.224764 0.980075 O\n0.311150 0.510062 0.588875 O\n0.688850 0.010062 0.911125 O\n0.688850 0.489938 0.411125 O\n0.311150 0.989938 0.088875 O\n0.207915 0.325417 0.560156 O\n0.792085 0.825417 0.939844 O\n0.792085 0.674583 0.439844 O\n0.207915 0.174583 0.060156 O\n0.076212 0.450933 0.321795 O\n0.923788 0.950933 0.178205 O\n0.923788 0.549067 0.678205 O\n0.076212 0.049067 0.821795 O\n0.395074 0.395324 0.350706 O\n0.604926 0.895324 0.149294 O\n0.604926 0.604676 0.649294 O\n0.395074 0.104676 0.850706 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Li-N-O-P",
"density": 1.9070604280832968,
"density_atomic": 0.10490412851126628,
"volume": 762.6010638028257,
"volume_molar": 5.740613687432946,
"formula_full": "Li4 P8 H32 N4 O32",
"formula_reduced": "LiP2H8NO8",
"formula_anonymous": "ABC2D8E8",
"energy": -491.78007774,
"energy_per_atom": -6.14725097175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.35207774,
"band_gap": 5.3449,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3356204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.693000Z",
"spacegroup": 14
}
]
}