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{
"id": "mp-1204176",
"created_at": "2022-09-04T14:42:17.005035Z",
"structure_string": "In4 Sb4 H32 C8 S14 N4\n1.0\n3.551982 10.095059 0.000000\n-3.551982 10.095059 0.000000\n0.000000 9.687766 14.564944\nIn Sb H C S N\n4 4 32 8 14 4\ndirect\n0.270695 0.809082 0.110503 In\n0.190918 0.729305 0.389497 In\n0.729305 0.190918 0.889497 In\n0.809082 0.270695 0.610503 In\n0.230705 0.701844 0.953919 Sb\n0.298156 0.769295 0.546081 Sb\n0.769295 0.298156 0.046081 Sb\n0.701844 0.230705 0.453919 Sb\n0.309016 0.427517 0.832218 H\n0.572483 0.690984 0.667782 H\n0.690984 0.572483 0.167782 H\n0.427517 0.309016 0.332218 H\n0.154114 0.397358 0.917317 H\n0.602642 0.845886 0.582683 H\n0.845886 0.602642 0.082683 H\n0.397358 0.154114 0.417317 H\n0.993371 0.672184 0.788825 H\n0.327816 0.006629 0.711175 H\n0.006629 0.327816 0.211175 H\n0.672184 0.993371 0.288825 H\n0.017879 0.469324 0.811922 H\n0.530676 0.982121 0.688078 H\n0.982121 0.530676 0.188078 H\n0.469324 0.017879 0.311922 H\n0.193454 0.485990 0.718259 H\n0.514010 0.806546 0.781741 H\n0.806546 0.514010 0.281741 H\n0.485990 0.193454 0.218259 H\n0.491201 0.075011 0.899306 H\n0.924989 0.508799 0.600694 H\n0.508799 0.924989 0.100694 H\n0.075011 0.491201 0.399306 H\n0.497358 0.142281 0.779791 H\n0.857719 0.502642 0.720209 H\n0.502642 0.857719 0.220209 H\n0.142281 0.497358 0.279791 H\n0.328643 0.109517 0.869234 H\n0.890483 0.671357 0.630766 H\n0.671357 0.890483 0.130766 H\n0.109517 0.328643 0.369234 H\n0.100105 0.512243 0.787730 C\n0.487757 0.899895 0.712270 C\n0.899895 0.487757 0.212270 C\n0.512243 0.100105 0.287730 C\n0.401215 0.160182 0.849430 C\n0.839818 0.598785 0.650570 C\n0.598785 0.839818 0.150570 C\n0.160182 0.401215 0.349430 C\n0.418024 0.581976 0.250000 S\n0.581976 0.418024 0.750000 S\n0.065757 0.775656 0.108911 S\n0.224344 0.934243 0.391089 S\n0.934243 0.224344 0.891089 S\n0.775656 0.065757 0.608911 S\n0.944390 0.815801 0.927185 S\n0.184199 0.055610 0.572815 S\n0.055610 0.184199 0.072815 S\n0.815801 0.944390 0.427185 S\n0.408627 0.337848 0.011622 S\n0.662152 0.591373 0.488378 S\n0.591373 0.662152 0.988378 S\n0.337848 0.408627 0.511622 S\n0.238348 0.380930 0.850647 N\n0.619070 0.761652 0.649353 N\n0.761652 0.619070 0.149353 N\n0.380930 0.238348 0.350647 N\n",
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"formula_full": "In4 Sb4 H32 C8 S14 N4",
"formula_reduced": "In2Sb2H16C4S7N2",
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"energy": -327.92815704,
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"spacegroup": 15
},
{
"id": "mp-561270",
"created_at": "2022-09-04T14:41:21.477931Z",
"structure_string": "Sn4 H16 C8 N4 O16 F4\n1.0\n9.841243 0.000000 0.000000\n0.000000 7.804601 0.000000\n0.000000 2.963073 8.126817\nSn H C N O F\n4 16 8 4 16 4\ndirect\n0.813159 0.005551 0.623128 Sn\n0.313159 0.494449 0.376872 Sn\n0.186841 0.994449 0.376872 Sn\n0.686841 0.505551 0.623128 Sn\n0.751756 0.721184 0.999793 H\n0.251756 0.778816 0.000207 H\n0.736969 0.028284 0.162584 H\n0.649758 0.542131 0.012082 H\n0.125916 0.831705 0.860289 H\n0.248244 0.278816 0.000207 H\n0.625916 0.668295 0.139711 H\n0.236969 0.471716 0.837416 H\n0.874084 0.168295 0.139711 H\n0.263031 0.971716 0.837416 H\n0.763031 0.528284 0.162584 H\n0.149758 0.957869 0.987918 H\n0.748244 0.221184 0.999793 H\n0.850242 0.042131 0.012082 H\n0.374084 0.331705 0.860289 H\n0.350242 0.457869 0.987918 H\n0.010423 0.622067 0.299490 C\n0.483956 0.930535 0.278914 C\n0.510423 0.877933 0.700510 C\n0.016044 0.430535 0.278914 C\n0.989577 0.377933 0.700510 C\n0.516044 0.069465 0.721086 C\n0.983956 0.569465 0.721086 C\n0.489577 0.122067 0.299490 C\n0.304937 0.385709 0.920974 N\n0.804937 0.114291 0.079026 N\n0.695063 0.614291 0.079026 N\n0.195063 0.885709 0.920974 N\n0.599375 0.202335 0.288285 O\n0.631500 0.152875 0.686750 O\n0.087515 0.630201 0.767474 O\n0.131500 0.347125 0.313250 O\n0.900625 0.702335 0.288285 O\n0.368500 0.847125 0.313250 O\n0.412485 0.130201 0.767474 O\n0.627945 0.817567 0.671777 O\n0.099375 0.297665 0.711715 O\n0.587515 0.869799 0.232526 O\n0.912485 0.369799 0.232526 O\n0.372055 0.182433 0.328223 O\n0.868500 0.652875 0.686750 O\n0.127945 0.682433 0.328223 O\n0.872055 0.317567 0.671777 O\n0.400625 0.797665 0.711715 O\n0.647977 0.407350 0.878036 F\n0.147977 0.092650 0.121964 F\n0.852023 0.907350 0.878036 F\n0.352023 0.592650 0.121964 F\n",
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"formula_full": "Sn4 H16 C8 N4 O16 F4",
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{
"id": "mp-1194549",
"created_at": "2022-09-04T14:41:50.813981Z",
"structure_string": "Ba4 B12 Pb2 O24\n1.0\n12.930700 -3.640773 0.000000\n12.930700 3.640773 0.000000\n11.905602 0.000000 6.222127\nBa B Pb O\n4 12 2 24\ndirect\n0.148856 0.148856 0.148856 Ba\n0.648856 0.648856 0.648856 Ba\n0.851144 0.851144 0.851144 Ba\n0.351144 0.351144 0.351144 Ba\n0.498589 0.245918 0.633820 B\n0.633820 0.498589 0.245918 B\n0.245918 0.633820 0.498589 B\n0.133820 0.745918 0.998589 B\n0.998589 0.133820 0.745918 B\n0.745918 0.998589 0.133820 B\n0.501411 0.754082 0.366180 B\n0.366180 0.501411 0.754082 B\n0.754082 0.366180 0.501411 B\n0.866180 0.254082 0.001411 B\n0.001411 0.866180 0.254082 B\n0.254082 0.001411 0.866180 B\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.288875 0.420871 0.665071 O\n0.665071 0.288875 0.420871 O\n0.420871 0.665071 0.288875 O\n0.165071 0.920871 0.788875 O\n0.788875 0.165071 0.920871 O\n0.920871 0.788875 0.165071 O\n0.711125 0.579129 0.334929 O\n0.334929 0.711125 0.579129 O\n0.579129 0.334929 0.711125 O\n0.834929 0.079129 0.211125 O\n0.211125 0.834929 0.079129 O\n0.079129 0.211125 0.834929 O\n0.053292 0.802527 0.531262 O\n0.531262 0.053292 0.802528 O\n0.802528 0.531262 0.053292 O\n0.031262 0.302527 0.553292 O\n0.553292 0.031262 0.302528 O\n0.302528 0.553292 0.031262 O\n0.946708 0.197472 0.468738 O\n0.468738 0.946708 0.197473 O\n0.197472 0.468738 0.946708 O\n0.968738 0.697472 0.446708 O\n0.446708 0.968738 0.697472 O\n0.697472 0.446708 0.968738 O\n",
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"updated_at": "2021-11-28T01:35:27.151000Z",
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},
{
"id": "mp-27579",
"created_at": "2022-09-04T14:46:25.435878Z",
"structure_string": "Na16 P8 O28\n1.0\n5.466445 0.000000 0.000000\n0.000000 9.431973 0.000000\n0.000000 0.000000 13.666690\nNa P O\n16 8 28\ndirect\n0.249928 0.027196 0.766313 Na\n0.749928 0.472804 0.233687 Na\n0.750072 0.527196 0.733687 Na\n0.250072 0.972804 0.266313 Na\n0.266481 0.008979 0.513984 Na\n0.766481 0.491021 0.486016 Na\n0.733519 0.508979 0.986016 Na\n0.233519 0.991021 0.013984 Na\n0.710824 0.166505 0.081710 Na\n0.210824 0.333495 0.918290 Na\n0.289176 0.666505 0.418290 Na\n0.789176 0.833495 0.581710 Na\n0.245798 0.621667 0.095051 Na\n0.745798 0.878333 0.904949 Na\n0.754202 0.121667 0.404949 Na\n0.254202 0.378333 0.595051 Na\n0.740759 0.193011 0.856181 P\n0.240759 0.306989 0.143819 P\n0.259241 0.693011 0.643819 P\n0.759241 0.806989 0.356181 P\n0.771786 0.186222 0.638582 P\n0.271786 0.313778 0.361418 P\n0.228214 0.686222 0.861418 P\n0.728214 0.813778 0.138582 P\n0.826271 0.664545 0.116944 O\n0.326271 0.835455 0.883056 O\n0.173729 0.164545 0.383056 O\n0.673729 0.335455 0.616944 O\n0.449327 0.820208 0.148553 O\n0.949327 0.679792 0.851447 O\n0.550673 0.320208 0.351447 O\n0.050673 0.179792 0.648553 O\n0.831694 0.927170 0.069752 O\n0.331694 0.572830 0.930248 O\n0.168306 0.427170 0.430248 O\n0.668306 0.072830 0.569752 O\n0.700669 0.648548 0.352189 O\n0.200669 0.851452 0.647811 O\n0.299331 0.148548 0.147811 O\n0.799331 0.351452 0.852189 O\n0.535747 0.897202 0.383275 O\n0.035747 0.602798 0.616725 O\n0.464253 0.397202 0.116725 O\n0.964253 0.102798 0.883275 O\n0.982324 0.843383 0.419706 O\n0.482324 0.656617 0.580294 O\n0.017676 0.343383 0.080294 O\n0.517676 0.156617 0.919706 O\n0.652464 0.139947 0.746312 O\n0.152464 0.360053 0.253688 O\n0.347536 0.639947 0.753688 O\n0.847536 0.860053 0.246312 O\n",
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{
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"created_at": "2022-09-04T14:48:15.953381Z",
"structure_string": "Li2 Mn8 B8 O24\n1.0\n6.176430 0.000000 0.000000\n-0.840368 7.726559 0.000000\n-0.060641 -0.212489 10.360331\nLi Mn B O\n2 8 8 24\ndirect\n0.368284 0.691090 0.793383 Li\n0.631716 0.308910 0.206617 Li\n0.544949 0.814709 0.531458 Mn\n0.922391 0.674226 0.700081 Mn\n0.077609 0.325774 0.299919 Mn\n0.561665 0.814240 0.056351 Mn\n0.455051 0.185291 0.468542 Mn\n0.958871 0.697600 0.209658 Mn\n0.041129 0.302400 0.790342 Mn\n0.438335 0.185760 0.943649 Mn\n0.254627 0.484919 0.555563 B\n0.747337 0.005338 0.294758 B\n0.245605 0.503260 0.035770 B\n0.718123 0.987201 0.787267 B\n0.252663 0.994662 0.705242 B\n0.745373 0.515081 0.444437 B\n0.281877 0.012799 0.212733 B\n0.754395 0.496740 0.964230 B\n0.340911 0.985096 0.580661 O\n0.159541 0.884205 0.273694 O\n0.656095 0.825685 0.727639 O\n0.188493 0.504294 0.682983 O\n0.364428 0.989764 0.088911 O\n0.340012 0.622031 0.485620 O\n0.162116 0.855314 0.766667 O\n0.211717 0.322534 0.492917 O\n0.714004 0.841087 0.230968 O\n0.156301 0.523339 0.157853 O\n0.788283 0.677466 0.507083 O\n0.357834 0.637182 0.972590 O\n0.659988 0.377969 0.514380 O\n0.209077 0.339075 0.974580 O\n0.811507 0.495706 0.317017 O\n0.343905 0.174315 0.272361 O\n0.790923 0.660925 0.025420 O\n0.840459 0.115795 0.726306 O\n0.642166 0.362818 0.027410 O\n0.659089 0.014904 0.419339 O\n0.843699 0.476661 0.842147 O\n0.285996 0.158913 0.769032 O\n0.837884 0.144686 0.233333 O\n0.635572 0.010236 0.911089 O\n",
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{
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{
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"id": "mp-723378",
"created_at": "2022-09-04T14:43:22.057861Z",
"structure_string": "K4 Al4 H24 O8 F24\n1.0\n8.729156 0.000000 0.000000\n0.000000 8.729156 0.000000\n0.000000 0.000000 8.729156\nK Al H O F\n4 4 24 8 24\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.359018 0.802181 0.202201 H\n0.640982 0.302181 0.297799 H\n0.140982 0.197819 0.702201 H\n0.859018 0.697819 0.797799 H\n0.202201 0.359018 0.802181 H\n0.297799 0.640982 0.302181 H\n0.702201 0.140982 0.197819 H\n0.797799 0.859018 0.697819 H\n0.802181 0.202201 0.359018 H\n0.302181 0.297799 0.640982 H\n0.197819 0.702201 0.140982 H\n0.697819 0.797799 0.859018 H\n0.640982 0.197819 0.797799 H\n0.359018 0.697819 0.702201 H\n0.859018 0.802181 0.297799 H\n0.140982 0.302181 0.202201 H\n0.797799 0.640982 0.197819 H\n0.702201 0.359018 0.697819 H\n0.297799 0.859018 0.802181 H\n0.202201 0.140982 0.302181 H\n0.197819 0.797799 0.640982 H\n0.697819 0.702201 0.359018 H\n0.802181 0.297799 0.859018 H\n0.302181 0.202201 0.140982 H\n0.302401 0.697599 0.197599 O\n0.697599 0.197599 0.302401 O\n0.197599 0.302401 0.697599 O\n0.802401 0.802401 0.802401 O\n0.697599 0.302401 0.802401 O\n0.302401 0.802401 0.697599 O\n0.802401 0.697599 0.302401 O\n0.197599 0.197599 0.197599 O\n0.449979 0.938535 0.195203 F\n0.550021 0.438535 0.304797 F\n0.050021 0.061465 0.695203 F\n0.949979 0.561465 0.804797 F\n0.195203 0.449979 0.938535 F\n0.304797 0.550021 0.438535 F\n0.695203 0.050021 0.061465 F\n0.804797 0.949979 0.561465 F\n0.938535 0.195203 0.449979 F\n0.438535 0.304797 0.550021 F\n0.061465 0.695203 0.050021 F\n0.561465 0.804797 0.949979 F\n0.550021 0.061465 0.804797 F\n0.449979 0.561465 0.695203 F\n0.949979 0.938535 0.304797 F\n0.050021 0.438535 0.195203 F\n0.804797 0.550021 0.061465 F\n0.695203 0.449979 0.561465 F\n0.304797 0.949979 0.938535 F\n0.195203 0.050021 0.438535 F\n0.061465 0.804797 0.550021 F\n0.561465 0.695203 0.449979 F\n0.938535 0.304797 0.949979 F\n0.438535 0.195203 0.050021 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"K",
"Al",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-K-O",
"density": 2.1781171677424056,
"density_atomic": 0.09621952514595775,
"volume": 665.1456645926785,
"volume_molar": 6.25875127825134,
"formula_full": "K4 Al4 H24 O8 F24",
"formula_reduced": "KAlH6(OF3)2",
"formula_anonymous": "ABC2D6E6",
"energy": -336.10037004000003,
"energy_per_atom": -5.2515682818750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.51637004,
"band_gap": 6.9766,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.356000Z",
"spacegroup": 205
}
]
}