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{
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"spacegroup": 194
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{
"id": "mp-673816",
"created_at": "2022-09-04T14:47:24.648269Z",
"structure_string": "Sr10 Mn5 Zn9 As10 O10\n1.0\n11.557806 1.938212 23.591379\n5.672392 6.122882 9.211480\n-1.437473 1.123945 11.759797\nSr Mn Zn As O\n10 5 9 10 10\ndirect\n0.470860 0.414948 0.117101 Sr\n0.642883 0.331195 0.144507 Sr\n0.823522 0.464786 0.766008 Sr\n0.707842 0.627006 0.172576 Sr\n0.003965 0.487580 0.826084 Sr\n0.184024 0.119697 0.167372 Sr\n0.122355 0.720048 0.892052 Sr\n0.427851 0.088309 0.086944 Sr\n0.351874 0.608255 0.903286 Sr\n0.460691 0.817535 0.707232 Sr\n0.016499 0.017816 0.121510 Mn\n0.068883 0.126784 0.157776 Mn\n0.563850 0.743661 0.835986 Mn\n0.679957 0.987909 0.835803 Mn\n0.977125 0.669080 0.004221 Mn\n0.076223 0.384113 0.455286 Zn\n0.324161 0.290204 0.396255 Zn\n0.988711 0.936875 0.665826 Zn\n0.486058 0.127309 0.583544 Zn\n0.362564 0.776123 0.514132 Zn\n0.712916 0.082310 0.481238 Zn\n0.836842 0.198209 0.513067 Zn\n0.755958 0.758330 0.433402 Zn\n0.004838 0.721240 0.418676 Zn\n0.837895 0.365421 0.551818 As\n0.025020 0.179057 0.819226 As\n0.276558 0.384205 0.634428 As\n0.212886 0.955547 0.482640 As\n0.475375 0.356321 0.623011 As\n0.370363 0.950288 0.522920 As\n0.718144 0.235849 0.540783 As\n0.717934 0.928248 0.188820 As\n0.929499 0.659464 0.327854 As\n0.087358 0.753557 0.428565 As\n0.932666 0.296455 0.150096 O\n0.276687 0.841732 0.043451 O\n0.135215 0.697451 0.098352 O\n0.577163 0.696657 0.004207 O\n0.456523 0.269927 0.079041 O\n0.752562 0.846897 0.945155 O\n0.461989 0.710234 0.978757 O\n0.921466 0.962218 0.922406 O\n0.677388 0.791295 0.924896 O\n0.056855 0.369854 0.033693 O\n",
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"formula_full": "Sr10 Mn5 Zn9 As10 O10",
"formula_reduced": "Sr10Mn5Zn9(AsO)10",
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{
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"structure_string": "Sr1 Y1 Cu3 Se4\n1.0\n6.285544 0.000000 0.000000\n0.000000 6.285544 0.000000\n0.000000 0.000000 6.285544\nSr Y Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.237293 0.237293 0.237293 Se\n0.762707 0.762707 0.237293 Se\n0.237293 0.762707 0.762707 Se\n0.762707 0.237293 0.762707 Se\n",
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"density_atomic": 0.03624214526792968,
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"formula_full": "Sr1 Y1 Cu3 Se4",
"formula_reduced": "SrYCu3Se4",
"formula_anonymous": "ABC3D4",
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},
{
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"created_at": "2022-09-04T14:47:24.662829Z",
"structure_string": "La2 C1 N2 O2\n1.0\n0.000000 2.959399 6.296365\n2.817416 0.000000 6.296365\n2.817416 2.959399 0.000000\nLa C N O\n2 1 2 2\ndirect\n0.150058 0.151764 0.849942 La\n0.848236 0.849942 0.151764 La\n0.473984 0.526016 0.526016 C\n0.516398 0.483602 0.195276 N\n0.804724 0.195276 0.483602 N\n0.753300 0.746700 0.746700 O\n0.253300 0.246700 0.246700 O\n",
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"formula_full": "La2 C1 N2 O2",
"formula_reduced": "La2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -58.35547087,
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{
"id": "mp-1187014",
"created_at": "2022-09-04T14:47:24.669516Z",
"structure_string": "Sm1 Eu1 Rh2\n1.0\n0.000000 3.506111 3.506111\n3.506111 0.000000 3.506111\n3.506111 3.506111 0.000000\nSm Eu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"formula_full": "Sm1 Eu1 Rh2",
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},
{
"id": "mp-1346287",
"created_at": "2022-09-04T14:47:24.671973Z",
"structure_string": "Ca2 Ti2 P4 O14\n1.0\n6.607080 0.000000 0.000000\n0.859090 6.614919 0.000000\n0.517733 2.751799 6.187808\nCa Ti P O\n2 2 4 14\ndirect\n0.857880 0.271641 0.173448 Ca\n0.142120 0.728359 0.826552 Ca\n0.640755 0.094080 0.791335 Ti\n0.359245 0.905920 0.208665 Ti\n0.139374 0.231843 0.745671 P\n0.860626 0.768157 0.254329 P\n0.626318 0.641305 0.672801 P\n0.373682 0.358695 0.327199 P\n0.774386 0.606442 0.481946 O\n0.225614 0.393558 0.518054 O\n0.973288 0.105063 0.715778 O\n0.026712 0.894937 0.284222 O\n0.584052 0.257139 0.427221 O\n0.415948 0.742861 0.572779 O\n0.373410 0.596005 0.154017 O\n0.626590 0.403995 0.845983 O\n0.932226 0.618904 0.139042 O\n0.067774 0.381096 0.860958 O\n0.682664 0.949419 0.143302 O\n0.317336 0.050581 0.856698 O\n0.270941 0.207338 0.257149 O\n0.729059 0.792662 0.742851 O\n",
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"formula_full": "Ca2 Ti2 P4 O14",
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"spacegroup": 2
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{
"id": "mp-22980",
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"structure_string": "Li2 Co1 Cl4\n1.0\n3.644883 -5.146693 0.000000\n3.644883 5.146693 0.000000\n0.000000 0.000000 3.627450\nLi Co Cl\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.772096 0.772096 0.500000 Cl\n0.762800 0.237200 0.000000 Cl\n0.227904 0.227904 0.500000 Cl\n0.237200 0.762800 0.000000 Cl\n",
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{
"id": "mp-1228346",
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"structure_string": "Ba2 Si3 Au1\n1.0\n2.161894 -3.744511 0.000000\n2.161894 3.744511 0.000000\n0.000000 0.000000 10.039557\nBa Si Au\n2 3 1\ndirect\n0.666667 0.333333 0.246798 Ba\n0.666667 0.333333 0.753202 Ba\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.000000 Au\n",
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"formula_full": "Ba2 Si3 Au1",
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{
"id": "mp-21409",
"created_at": "2022-09-04T14:47:24.683767Z",
"structure_string": "Zn2 In4 S8\n1.0\n1.961781 -3.397903 0.000000\n1.961781 3.397903 0.000000\n0.000000 0.000000 26.608769\nZn In S\n2 4 8\ndirect\n0.333333 0.666667 0.578369 Zn\n0.666667 0.333333 0.421631 Zn\n0.333333 0.666667 0.106124 In\n0.666667 0.333333 0.893876 In\n0.000000 0.000000 0.742423 In\n0.000000 0.000000 0.257577 In\n0.666667 0.333333 0.571832 S\n0.333333 0.666667 0.196731 S\n0.666667 0.333333 0.063323 S\n0.333333 0.666667 0.936677 S\n0.666667 0.333333 0.803269 S\n0.666667 0.333333 0.303051 S\n0.333333 0.666667 0.428168 S\n0.333333 0.666667 0.696949 S\n",
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],
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"volume": 354.7449974897481,
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{
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"structure_string": "Mn12 Ag16 O32\n1.0\n6.387304 -6.446813 0.000000\n6.387304 6.446813 0.000000\n-0.119573 0.000000 9.074401\nMn Ag O\n12 16 32\ndirect\n0.500000 0.038964 0.961036 Mn\n0.961036 0.500000 0.038964 Mn\n0.038964 0.961036 0.500000 Mn\n0.000000 0.708058 0.291942 Mn\n0.291942 0.000000 0.708058 Mn\n0.708058 0.291942 0.000000 Mn\n0.459852 0.250580 0.209938 Mn\n0.209938 0.459852 0.250580 Mn\n0.250580 0.209938 0.459852 Mn\n0.540148 0.790062 0.749420 Mn\n0.749420 0.540148 0.790062 Mn\n0.790062 0.749420 0.540148 Mn\n0.500000 0.500000 0.500000 Ag\n0.135352 0.213864 0.943720 Ag\n0.943720 0.135352 0.213864 Ag\n0.213864 0.943720 0.135352 Ag\n0.864648 0.056280 0.786136 Ag\n0.786136 0.864648 0.056280 Ag\n0.056280 0.786136 0.864648 Ag\n0.394483 0.788082 0.384577 Ag\n0.384577 0.394483 0.788082 Ag\n0.788082 0.384577 0.394483 Ag\n0.605517 0.615423 0.211918 Ag\n0.211918 0.605517 0.615423 Ag\n0.615423 0.211918 0.605517 Ag\n0.000000 0.335585 0.664415 Ag\n0.664415 0.000000 0.335585 Ag\n0.335585 0.664415 0.000000 Ag\n0.171704 0.474644 0.041135 O\n0.041135 0.171704 0.474644 O\n0.474644 0.041135 0.171704 O\n0.828296 0.958865 0.525356 O\n0.525356 0.828296 0.958865 O\n0.958865 0.525356 0.828296 O\n0.222587 0.419418 0.458136 O\n0.458136 0.222587 0.419418 O\n0.419418 0.458136 0.222587 O\n0.777413 0.541864 0.580582 O\n0.580582 0.777413 0.541864 O\n0.541864 0.580582 0.777413 O\n0.240360 0.240360 0.240360 O\n0.759640 0.759640 0.759640 O\n0.671137 0.275958 0.208363 O\n0.970664 0.707019 0.081114 O\n0.707019 0.081114 0.970664 O\n0.029336 0.918886 0.292981 O\n0.292981 0.029336 0.918886 O\n0.918886 0.292981 0.029336 O\n0.258104 0.990063 0.491046 O\n0.491046 0.258104 0.990063 O\n0.990063 0.491046 0.258104 O\n0.741896 0.508954 0.009937 O\n0.009937 0.741896 0.508954 O\n0.508954 0.009937 0.741896 O\n0.208363 0.671137 0.275958 O\n0.275958 0.208363 0.671137 O\n0.724042 0.328863 0.791637 O\n0.328863 0.791637 0.724042 O\n0.791637 0.724042 0.328863 O\n0.081114 0.970664 0.707019 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -345.20816401,
"band_gap": 0.6100000000000003,
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"updated_at": "2021-11-28T01:38:02.068000Z",
"spacegroup": 155
},
{
"id": "mp-555612",
"created_at": "2022-09-04T14:47:24.682604Z",
"structure_string": "Sb8 Ir2 C10 Cl2 O10 F44\n1.0\n12.831144 0.000000 0.000000\n0.000000 9.888489 0.000000\n0.000000 3.074675 10.332344\nSb Ir C Cl O F\n8 2 10 2 10 44\ndirect\n0.622193 0.259091 0.967656 Sb\n0.366833 0.241200 0.508432 Sb\n0.866833 0.758800 0.491568 Sb\n0.682463 0.831447 0.769411 Sb\n0.182463 0.168553 0.230589 Sb\n0.122193 0.740909 0.032344 Sb\n0.282916 0.651644 0.744115 Sb\n0.782916 0.348356 0.255885 Sb\n0.488873 0.741451 0.246227 Ir\n0.988873 0.258549 0.753773 Ir\n0.965939 0.415206 0.831785 C\n0.136555 0.230729 0.817851 C\n0.465939 0.584794 0.168215 C\n0.344471 0.730781 0.320158 C\n0.439419 0.884639 0.084717 C\n0.636555 0.769271 0.182149 C\n0.939419 0.115361 0.915283 C\n0.844471 0.269219 0.679842 C\n0.040040 0.386129 0.584578 C\n0.540040 0.613871 0.415422 C\n0.012342 0.072063 0.659085 Cl\n0.512342 0.927937 0.340915 Cl\n0.567668 0.544123 0.512344 O\n0.454170 0.497277 0.120420 O\n0.764909 0.270054 0.634011 O\n0.264909 0.729946 0.365989 O\n0.719934 0.785672 0.146425 O\n0.412081 0.966956 0.994318 O\n0.067668 0.455877 0.487656 O\n0.954170 0.502723 0.879580 O\n0.912081 0.033044 0.005682 O\n0.219934 0.214328 0.853575 O\n0.774661 0.957054 0.822242 F\n0.491099 0.239232 0.413545 F\n0.262903 0.701608 0.097412 F\n0.762903 0.298392 0.902588 F\n0.085139 0.550751 0.110120 F\n0.170184 0.922611 0.933516 F\n0.729876 0.751843 0.423010 F\n0.670184 0.077389 0.066484 F\n0.218256 0.812589 0.632956 F\n0.928464 0.684748 0.365480 F\n0.381423 0.050285 0.605031 F\n0.229876 0.248157 0.576990 F\n0.104548 0.287425 0.306051 F\n0.718256 0.187411 0.367044 F\n0.604548 0.712575 0.693949 F\n0.585139 0.449249 0.889880 F\n0.870777 0.236327 0.183569 F\n0.881423 0.949715 0.394969 F\n0.992286 0.779303 0.945527 F\n0.794983 0.837424 0.627252 F\n0.375276 0.632170 0.612202 F\n0.621955 0.991295 0.651268 F\n0.260151 0.324045 0.129631 F\n0.670933 0.330763 0.120068 F\n0.492286 0.220697 0.054473 F\n0.875276 0.367830 0.387798 F\n0.176839 0.533647 0.700944 F\n0.842784 0.571424 0.605434 F\n0.083428 0.806988 0.173903 F\n0.121955 0.008705 0.348732 F\n0.294983 0.162576 0.372748 F\n0.583428 0.193012 0.826097 F\n0.760151 0.675955 0.870369 F\n0.829907 0.512084 0.129501 F\n0.587801 0.820875 0.909703 F\n0.991099 0.760768 0.586455 F\n0.274661 0.042946 0.177758 F\n0.342784 0.428576 0.394566 F\n0.370777 0.763673 0.816431 F\n0.428464 0.315252 0.634520 F\n0.170933 0.669237 0.879932 F\n0.676839 0.466353 0.299056 F\n0.087801 0.179125 0.090297 F\n0.329907 0.487916 0.870499 F\n",
"nsites": 76,
"nelements": 6,
"elements": [
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"Ir",
"C",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-Ir-O-Sb",
"density": 3.2241825553085355,
"density_atomic": 0.05797215191956603,
"volume": 1310.9742778816778,
"volume_molar": 10.387988992293183,
"formula_full": "Sb8 Ir2 C10 Cl2 O10 F44",
"formula_reduced": "Sb4IrC5ClO5F22",
"formula_anonymous": "ABC4D5E5F22",
"energy": -441.78125962,
"energy_per_atom": -5.812911310789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.35525962,
"band_gap": 2.9357,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.174000Z",
"spacegroup": 4
},
{
"id": "mp-1245778",
"created_at": "2022-09-04T14:47:20.227165Z",
"structure_string": "Mg9 Fe2 N8\n1.0\n8.278070 -0.088285 0.211323\n1.179089 4.170670 0.000000\n1.870266 -0.528742 6.731361\nMg Fe N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.084232 0.957884 0.786832 Mg\n0.915768 0.042116 0.213168 Mg\n0.659502 0.670249 0.430998 Mg\n0.340498 0.329751 0.569002 Mg\n0.818674 0.590663 0.955395 Mg\n0.181326 0.409337 0.044605 Mg\n0.665814 0.167093 0.741831 Mg\n0.334186 0.832907 0.258169 Mg\n0.421135 0.789432 0.802115 Fe\n0.578866 0.210568 0.197885 Fe\n0.216434 0.891782 0.014603 N\n0.783566 0.108218 0.985397 N\n0.357860 0.821070 0.579585 N\n0.642140 0.178930 0.420415 N\n0.660093 0.669954 0.739247 N\n0.339907 0.330046 0.260753 N\n0.072539 0.463730 0.749670 N\n0.927461 0.536270 0.250330 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"N"
],
"chemical_system": "Fe-Mg-N",
"density": 3.176400170847612,
"density_atomic": 0.08213677142536874,
"volume": 231.32148573996258,
"volume_molar": 7.331844989149407,
"formula_full": "Mg9 Fe2 N8",
"formula_reduced": "Mg9(FeN4)2",
"formula_anonymous": "A2B8C9",
"energy": -110.11815366,
"energy_per_atom": -5.795692297894737,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -107.23015366,
"band_gap": 0.0209000000000001,
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"total_magnetization": 6.0006283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.468000Z",
"spacegroup": 12
}
]
}