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{
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"results": [
{
"id": "mp-772414",
"created_at": "2022-09-04T14:43:11.301751Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.784662 0.000000 0.000000\n-0.120072 8.862248 0.000000\n-0.033357 -0.143716 10.247530\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.241299 0.916706 0.879230 Na\n0.244277 0.917046 0.378355 Na\n0.998812 0.744562 0.623958 Na\n0.499887 0.743186 0.622832 Na\n0.501054 0.744848 0.125917 Na\n0.501102 0.254797 0.875100 Na\n0.502002 0.255638 0.377271 Na\n0.998744 0.254017 0.376381 Na\n0.026298 0.725044 0.115960 Li\n0.977394 0.271655 0.883370 Li\n0.760158 0.091885 0.628049 Li\n0.764997 0.088632 0.125437 Li\n0.751892 0.640112 0.889931 Mn\n0.752123 0.636951 0.387197 Mn\n0.247379 0.358048 0.613018 Mn\n0.246467 0.356161 0.110125 Mn\n0.244766 0.585613 0.854813 P\n0.246118 0.590715 0.351117 P\n0.753172 0.403547 0.649797 P\n0.753335 0.408707 0.145587 P\n0.759029 0.956043 0.867362 C\n0.751246 0.948212 0.363490 C\n0.249162 0.058226 0.634193 C\n0.240112 0.051901 0.131761 C\n0.253315 0.913342 0.645028 O\n0.225864 0.906523 0.140589 O\n0.747915 0.916686 0.989113 O\n0.752696 0.913535 0.487139 O\n0.752435 0.852084 0.775127 O\n0.755117 0.842690 0.273819 O\n0.068591 0.683453 0.902225 O\n0.435427 0.670984 0.899965 O\n0.067412 0.681696 0.401507 O\n0.434764 0.684086 0.387628 O\n0.243704 0.574015 0.702512 O\n0.747435 0.563625 0.589507 O\n0.230811 0.575445 0.198374 O\n0.769356 0.571536 0.090208 O\n0.230312 0.422397 0.908197 O\n0.769121 0.423297 0.801824 O\n0.252665 0.430048 0.409030 O\n0.756156 0.423868 0.297491 O\n0.566038 0.307970 0.614637 O\n0.929410 0.308198 0.600973 O\n0.562695 0.323099 0.102086 O\n0.926360 0.306253 0.099501 O\n0.246224 0.145165 0.737418 O\n0.245339 0.137534 0.236548 O\n0.247411 0.119728 0.519100 O\n0.249931 0.116595 0.018634 O\n0.776248 0.096322 0.834440 O\n0.746422 0.087573 0.327125 O\n",
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"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
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"density": 2.8333963203120023,
"density_atomic": 0.08439408897541516,
"volume": 616.1568971394207,
"volume_molar": 7.135737624650832,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.50562012,
"energy_per_atom": -7.221261925384615,
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"updated_at": "2021-11-28T01:35:58.105000Z",
"spacegroup": 1
},
{
"id": "mp-1201712",
"created_at": "2022-09-04T14:43:13.369328Z",
"structure_string": "H28 C8 S8 N16 Cl4 O12\n1.0\n5.358927 0.000000 0.000000\n0.000000 10.159083 0.000000\n0.000000 0.000000 17.224718\nH C S N Cl O\n28 8 8 16 4 12\ndirect\n0.285916 0.028550 0.701905 H\n0.214084 0.971450 0.201905 H\n0.714084 0.528550 0.798095 H\n0.785916 0.471450 0.298095 H\n0.457342 0.167207 0.736343 H\n0.042658 0.832793 0.236343 H\n0.542658 0.667207 0.763657 H\n0.957342 0.332793 0.263657 H\n0.902255 0.085013 0.616029 H\n0.597745 0.914987 0.116029 H\n0.097745 0.585013 0.883971 H\n0.402255 0.414987 0.383971 H\n0.196661 0.688662 0.590617 H\n0.303339 0.311338 0.090617 H\n0.803339 0.188662 0.909383 H\n0.696661 0.811338 0.409383 H\n0.230070 0.623021 0.494867 H\n0.269930 0.376979 0.994867 H\n0.769930 0.123021 0.005133 H\n0.730070 0.876979 0.505133 H\n0.139689 0.599085 0.355482 H\n0.360311 0.400915 0.855482 H\n0.860311 0.099085 0.144518 H\n0.639689 0.900915 0.644518 H\n0.431855 0.622664 0.354623 H\n0.068145 0.377336 0.854623 H\n0.568145 0.122664 0.145377 H\n0.931855 0.877336 0.645377 H\n0.189224 0.210813 0.658415 C\n0.310776 0.789187 0.158415 C\n0.810776 0.710813 0.841585 C\n0.689224 0.289187 0.341585 C\n0.992303 0.388452 0.588909 C\n0.507697 0.611548 0.088909 C\n0.007697 0.888452 0.911091 C\n0.492303 0.111548 0.411091 C\n0.255505 0.376900 0.648071 S\n0.244495 0.623100 0.148071 S\n0.744495 0.876900 0.851929 S\n0.755505 0.123100 0.351929 S\n0.883723 0.545635 0.553912 S\n0.616277 0.454365 0.053912 S\n0.116277 0.045635 0.946088 S\n0.383723 0.954365 0.446088 S\n0.322042 0.128931 0.700651 N\n0.177958 0.871069 0.200651 N\n0.677958 0.628931 0.799349 N\n0.822042 0.371069 0.299349 N\n0.985112 0.179484 0.616077 N\n0.514888 0.820516 0.116077 N\n0.014888 0.679484 0.883923 N\n0.485112 0.320516 0.383923 N\n0.873306 0.279213 0.577012 N\n0.626694 0.720787 0.077012 N\n0.126694 0.779213 0.922988 N\n0.373306 0.220787 0.422988 N\n0.125839 0.636329 0.544221 N\n0.374161 0.363671 0.044221 N\n0.874161 0.136329 0.955779 N\n0.625839 0.863671 0.455779 N\n0.793846 0.684012 0.299102 Cl\n0.706154 0.315988 0.799102 Cl\n0.206154 0.184012 0.200898 Cl\n0.293846 0.815988 0.700898 Cl\n0.733772 0.599596 0.615822 O\n0.766228 0.400404 0.115822 O\n0.266228 0.099596 0.884178 O\n0.233772 0.900404 0.384178 O\n0.778977 0.518636 0.478806 O\n0.721023 0.481364 0.978806 O\n0.221023 0.018636 0.021194 O\n0.278977 0.981364 0.521194 O\n0.298838 0.568718 0.378480 O\n0.201162 0.431282 0.878480 O\n0.701162 0.068718 0.121520 O\n0.798838 0.931282 0.621520 O\n",
"nsites": 76,
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"elements": [
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.6623019490252637,
"density_atomic": 0.08104554036484432,
"volume": 937.744379985244,
"volume_molar": 7.430564017329034,
"formula_full": "H28 C8 S8 N16 Cl4 O12",
"formula_reduced": "H7C2S2N4ClO3",
"formula_anonymous": "AB2C2D3E4F7",
"energy": -449.46123331,
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"band_gap": 3.6582,
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"updated_at": "2021-11-28T01:36:08.717000Z",
"spacegroup": 19
},
{
"id": "mp-1221365",
"created_at": "2022-09-04T14:43:15.313667Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.641977 0.000000 0.000000\n-2.471265 8.504467 0.000000\n-2.575911 -1.129893 8.453311\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.750939 0.022009 0.977548 Na\n0.249052 0.978481 0.022629 Na\n0.745314 0.732321 0.266817 Na\n0.503532 0.503861 0.494807 Na\n0.357422 0.931480 0.619875 Mn\n0.144862 0.378198 0.071190 Mn\n0.251985 0.267629 0.732229 Cd\n0.993715 0.507074 0.495097 Cd\n0.639854 0.061071 0.383092 Fe\n0.860278 0.618476 0.936504 Fe\n0.365241 0.656167 0.865507 P\n0.127716 0.134312 0.345548 P\n0.635207 0.340072 0.135764 P\n0.873145 0.863638 0.659062 P\n0.752787 0.285398 0.717877 P\n0.247671 0.720596 0.275786 P\n0.397894 0.831418 0.838444 O\n0.098973 0.159619 0.170500 O\n0.625903 0.168388 0.180167 O\n0.876178 0.821000 0.830038 O\n0.588016 0.644066 0.976934 O\n0.906408 0.015925 0.352068 O\n0.407978 0.323084 0.011901 O\n0.097763 0.992221 0.681370 O\n0.545539 0.171403 0.743930 O\n0.959996 0.254878 0.829740 O\n0.453733 0.850669 0.261377 O\n0.039811 0.739155 0.148788 O\n0.300588 0.542116 0.707373 O\n0.180637 0.290666 0.457099 O\n0.682548 0.454265 0.286303 O\n0.835750 0.714622 0.548052 O\n0.759693 0.261927 0.543190 O\n0.745713 0.458950 0.741591 O\n0.208680 0.737746 0.438608 O\n0.287352 0.559171 0.260456 O\n0.177570 0.600817 0.940802 O\n0.322401 0.062800 0.404743 O\n0.818803 0.404820 0.057084 O\n0.683354 0.939494 0.590110 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.8537741919784536,
"density_atomic": 0.08377003107756972,
"volume": 477.497733801252,
"volume_molar": 7.188896413830375,
"formula_full": "Na4 Mn2 Cd2 Fe2 P6 O24",
"formula_reduced": "Na2MnCdFe(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -291.42090589000003,
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"spacegroup": 1
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{
"id": "mp-1233942",
"created_at": "2022-09-04T14:43:11.805722Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.274827 0.000000 0.000000\n0.000000 8.969491 -1.410006\n0.000000 -0.006816 9.096985\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.839488 0.600185 Ba\n0.750000 0.633082 0.865895 Ba\n0.250000 0.398906 0.160364 Ba\n0.750000 0.074714 0.926660 Ba\n0.250000 0.891739 0.108391 Ba\n0.750000 0.134855 0.368500 Ba\n0.750000 0.294583 0.706258 Mg\n0.250000 0.276109 0.723357 Sc\n0.750000 0.717923 0.281550 Sc\n0.250000 0.473090 0.525435 C\n0.750000 0.525148 0.475911 C\n0.250000 0.567019 0.432246 O\n0.750000 0.668826 0.521129 O\n0.250000 0.517773 0.669749 O\n0.250000 0.328459 0.480143 O\n0.750000 0.430123 0.571567 O\n0.750000 0.478765 0.332727 O\n0.490994 0.152404 0.153335 F\n0.250000 0.128929 0.875592 F\n0.750000 0.882433 0.116354 F\n0.489895 0.848215 0.847613 F\n0.542053 0.138545 0.642855 F\n0.507339 0.633718 0.116008 F\n0.958401 0.358779 0.861277 F\n0.541599 0.358779 0.861277 F\n0.957947 0.138545 0.642855 F\n0.992939 0.883787 0.365049 F\n0.010105 0.848215 0.847613 F\n0.009006 0.152404 0.153335 F\n0.992661 0.633718 0.116008 F\n0.507061 0.883787 0.365049 F\n",
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"elements": [
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],
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"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
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"energy": -207.77950115,
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"spacegroup": 38
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{
"id": "mp-1256265",
"created_at": "2022-09-04T14:43:11.622014Z",
"structure_string": "Na2 Ca2 Mg2 Al2 Si8 O24\n1.0\n9.072327 0.000000 -2.347541\n0.000000 7.844012 0.000000\n-0.298649 0.000000 7.641710\nNa Ca Mg Al Si O\n2 2 2 2 8 24\ndirect\n0.067896 0.792558 0.387700 Na\n0.067896 0.207442 0.887700 Na\n0.201071 0.848675 0.996062 Ca\n0.201071 0.151325 0.496062 Ca\n0.787189 0.875068 0.579596 Mg\n0.787189 0.124932 0.079596 Mg\n0.431050 0.888234 0.441582 Al\n0.431050 0.111766 0.941582 Al\n0.836084 0.787777 0.989075 Si\n0.559103 0.621588 0.759235 Si\n0.836084 0.212223 0.489075 Si\n0.559103 0.378412 0.259235 Si\n0.007038 0.547316 0.689887 Si\n0.007038 0.452684 0.189887 Si\n0.577696 0.224337 0.656359 Si\n0.577696 0.775663 0.156359 Si\n0.443663 0.079853 0.572091 O\n0.443663 0.920147 0.072091 O\n0.734294 0.282523 0.287345 O\n0.941665 0.636889 0.117368 O\n0.245800 0.913988 0.301108 O\n0.734294 0.717477 0.787345 O\n0.743268 0.140101 0.627774 O\n0.941665 0.363111 0.617368 O\n0.245800 0.086012 0.801108 O\n0.943955 0.290883 0.074313 O\n0.743268 0.859899 0.127774 O\n0.943955 0.709117 0.574313 O\n0.443641 0.293877 0.084241 O\n0.602884 0.868774 0.375857 O\n0.939580 0.060560 0.454534 O\n0.443641 0.706123 0.584241 O\n0.602884 0.131226 0.875857 O\n0.121023 0.554371 0.885230 O\n0.592923 0.581334 0.258231 O\n0.939580 0.939440 0.954534 O\n0.121023 0.445629 0.385230 O\n0.592923 0.418666 0.758231 O\n0.527281 0.670222 0.947313 O\n0.527281 0.329778 0.447313 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Al-Ca-Mg-Na-O-Si",
"density": 2.583077787691557,
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"volume": 538.3110208353206,
"volume_molar": 8.104461850323984,
"formula_full": "Na2 Ca2 Mg2 Al2 Si8 O24",
"formula_reduced": "NaCaMgAl(SiO3)4",
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"energy": -298.86944656,
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"spacegroup": 7
},
{
"id": "mp-684845",
"created_at": "2022-09-04T14:43:13.510137Z",
"structure_string": "Sr1 La9 Mg2 Ga6 Fe2 O28\n1.0\n5.584442 0.000000 0.000000\n-2.765641 4.873122 0.000000\n-2.503713 -1.771096 22.855157\nSr La Mg Ga Fe O\n1 9 2 6 2 28\ndirect\n0.091945 0.545595 0.157742 Sr\n0.659636 0.838122 0.044991 La\n0.922992 0.953361 0.355613 La\n0.513269 0.240271 0.254314 La\n0.701351 0.349316 0.548766 La\n0.321610 0.663360 0.448919 La\n0.505998 0.754149 0.749488 La\n0.106096 0.052182 0.649936 La\n0.304552 0.151089 0.948042 La\n0.896173 0.448255 0.844217 La\n0.184665 0.585643 0.304596 Mg\n0.018898 0.515221 0.991677 Mg\n0.004960 0.000669 0.502161 Ga\n0.615238 0.304516 0.400445 Ga\n0.802470 0.404872 0.697950 Ga\n0.404868 0.703029 0.600053 Ga\n0.596619 0.803876 0.899558 Ga\n0.205153 0.104563 0.798878 Ga\n0.344844 0.166563 0.104638 Fe\n0.797404 0.894941 0.201573 Fe\n0.533044 0.484045 0.170936 O\n0.266499 0.394152 0.046273 O\n0.474626 0.931011 0.357006 O\n0.534401 0.001035 0.151256 O\n0.085996 0.822692 0.250709 O\n0.263036 0.903290 0.035285 O\n0.345733 0.133252 0.459247 O\n0.993272 0.960690 0.127577 O\n0.212988 0.308963 0.563450 O\n0.338001 0.370487 0.351170 O\n0.892352 0.240754 0.454168 O\n0.965008 0.257902 0.245254 O\n0.159722 0.575932 0.662911 O\n0.867904 0.488717 0.345786 O\n0.988232 0.717332 0.760753 O\n0.128450 0.774434 0.551043 O\n0.676107 0.629982 0.649964 O\n0.785946 0.690630 0.441816 O\n0.953544 0.980705 0.864049 O\n0.648952 0.836440 0.537725 O\n0.741123 0.120098 0.964304 O\n0.936196 0.190406 0.750526 O\n0.470777 0.016382 0.844653 O\n0.616976 0.098798 0.635363 O\n0.448985 0.226933 0.734262 O\n0.721979 0.607350 0.958923 O\n0.434369 0.491995 0.834771 O\n0.234641 0.624797 0.926660 O\n",
"nsites": 48,
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],
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"volume": 621.9726356686484,
"volume_molar": 7.803347418468328,
"formula_full": "Sr1 La9 Mg2 Ga6 Fe2 O28",
"formula_reduced": "SrLa9Mg2Ga6(FeO14)2",
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"energy": -367.69478004,
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{
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"id": "mp-772567",
"created_at": "2022-09-04T14:43:21.352641Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.823354 0.000000 0.000000\n-0.052018 8.858879 0.000000\n-0.002448 -0.185706 10.220159\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.250752 0.916161 0.378394 Na\n0.000272 0.744299 0.626009 Na\n0.499337 0.743959 0.625921 Na\n0.000392 0.741856 0.123733 Na\n0.500160 0.741826 0.122991 Na\n0.500646 0.254516 0.874460 Na\n0.502131 0.256886 0.376363 Na\n0.998640 0.255841 0.375606 Na\n0.240961 0.919441 0.875337 Li\n0.979470 0.267666 0.882484 Li\n0.758135 0.090317 0.628144 Li\n0.754195 0.092206 0.122425 Li\n0.749816 0.641232 0.885918 Mn\n0.750561 0.636347 0.389218 Mn\n0.247712 0.356965 0.614778 Mn\n0.246353 0.355823 0.107856 Mn\n0.245610 0.593281 0.851616 P\n0.250362 0.588250 0.353298 P\n0.753578 0.402259 0.649794 P\n0.748956 0.403719 0.142985 P\n0.759037 0.955078 0.867582 C\n0.750313 0.947559 0.365161 C\n0.248182 0.058335 0.641023 C\n0.249375 0.051261 0.127955 C\n0.250981 0.914096 0.661062 O\n0.251490 0.908304 0.149281 O\n0.751874 0.913970 0.988655 O\n0.751459 0.910571 0.487824 O\n0.748776 0.853760 0.773275 O\n0.751325 0.843061 0.273691 O\n0.068237 0.694244 0.891895 O\n0.432742 0.681974 0.895080 O\n0.067577 0.681241 0.395838 O\n0.434252 0.682115 0.395056 O\n0.247962 0.573481 0.699591 O\n0.749182 0.562630 0.590005 O\n0.249137 0.568821 0.200980 O\n0.750348 0.563818 0.083290 O\n0.233001 0.432143 0.910174 O\n0.767365 0.422778 0.802195 O\n0.251242 0.428872 0.413639 O\n0.754306 0.424631 0.294904 O\n0.568027 0.307307 0.614074 O\n0.930162 0.306669 0.601595 O\n0.564841 0.309131 0.103708 O\n0.927218 0.306508 0.096875 O\n0.243535 0.151049 0.740901 O\n0.246118 0.146911 0.227055 O\n0.249881 0.111804 0.523617 O\n0.250014 0.100954 0.009265 O\n0.775672 0.096405 0.836708 O\n0.748333 0.087666 0.330719 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8259489633243717,
"density_atomic": 0.08417226582143557,
"volume": 617.7806845584228,
"volume_molar": 7.154542771576885,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.45374168,
"energy_per_atom": -7.220264263076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.54574168,
"band_gap": 3.2927,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0045427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.090000Z",
"spacegroup": 1
}
]
}