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{
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"results": [
{
"id": "mp-19225",
"created_at": "2022-09-04T14:40:56.116571Z",
"structure_string": "Fe4 Ag4 O8\n1.0\n0.176426 -5.275508 0.726569\n5.990369 -0.000031 -1.454554\n-1.588214 2.637190 6.522511\nFe Ag O\n4 4 8\ndirect\n0.500002 0.250210 0.500000 Fe\n0.999999 0.499791 0.500001 Fe\n0.500001 0.750226 0.499999 Fe\n0.999999 0.999774 0.500001 Fe\n0.000000 0.000045 0.000000 Ag\n0.500000 0.249955 0.000000 Ag\n0.000000 0.500045 0.000000 Ag\n0.500000 0.749955 0.000000 Ag\n0.887713 0.331219 0.662943 O\n0.387713 0.581712 0.662943 O\n0.887710 0.831221 0.662942 O\n0.387711 0.081710 0.662942 O\n0.112287 0.168288 0.337057 O\n0.612287 0.418781 0.337057 O\n0.112289 0.668290 0.337058 O\n0.612290 0.918779 0.337058 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Fe4 Ag4 O8",
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"spacegroup": 166
},
{
"id": "mp-754003",
"created_at": "2022-09-04T14:39:45.291591Z",
"structure_string": "W2 O2 F8\n1.0\n5.257785 0.000000 0.000000\n-0.956801 6.066558 0.000000\n-0.337544 -1.454405 6.259259\nW O F\n2 2 8\ndirect\n0.865215 0.257396 0.785352 W\n0.134785 0.742604 0.214648 W\n0.658578 0.004511 0.739697 O\n0.341422 0.995489 0.260303 O\n0.178056 0.164839 0.862778 F\n0.145248 0.623046 0.905141 F\n0.631737 0.453529 0.745882 F\n0.981435 0.262695 0.513920 F\n0.018565 0.737305 0.486080 F\n0.368263 0.546471 0.254118 F\n0.854753 0.376954 0.094859 F\n0.821944 0.835161 0.137222 F\n",
"nsites": 12,
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"elements": [
"W",
"O",
"F"
],
"chemical_system": "F-O-W",
"density": 4.588357374726147,
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"volume": 199.64944149090616,
"volume_molar": 10.019308660946843,
"formula_full": "W2 O2 F8",
"formula_reduced": "WOF4",
"formula_anonymous": "ABC4",
"energy": -82.61168415,
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"updated_at": "2021-11-28T01:34:29.845000Z",
"spacegroup": 2
},
{
"id": "mp-1277859",
"created_at": "2022-09-04T14:39:14.214640Z",
"structure_string": "Li2 Mn6 O8\n1.0\n-3.494330 2.550654 -3.149833\n3.695727 5.085115 0.164900\n3.504918 -2.536181 -3.149904\nLi Mn O\n2 6 8\ndirect\n0.493023 0.239654 0.993022 Li\n0.492816 0.739499 0.992822 Li\n0.000182 0.757910 0.500236 Mn\n0.998341 0.496896 0.999629 Mn\n0.499635 0.496889 0.498356 Mn\n0.000255 0.257855 0.500323 Mn\n0.998190 0.996884 0.999458 Mn\n0.499606 0.996935 0.498165 Mn\n0.766106 0.045092 0.266083 O\n0.766094 0.545059 0.266090 O\n0.242455 0.464908 0.742449 O\n0.242411 0.964897 0.742394 O\n0.768566 0.249344 0.731977 O\n0.768560 0.749396 0.731858 O\n0.231901 0.249387 0.268581 O\n0.231860 0.749396 0.268558 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.569615628995266,
"density_atomic": 0.09338213971147477,
"volume": 171.3389739133802,
"volume_molar": 6.448921366127147,
"formula_full": "Li2 Mn6 O8",
"formula_reduced": "LiMn3O4",
"formula_anonymous": "AB3C4",
"energy": -131.07089624,
"energy_per_atom": -8.191931015,
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"energy_uncorrected": -115.56689624,
"band_gap": 0.6650999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.241000Z",
"spacegroup": 8
},
{
"id": "mp-20399",
"created_at": "2022-09-04T14:39:20.602455Z",
"structure_string": "Ba4 Mn2 Mo2 O12\n1.0\n5.093417 0.000000 2.940686\n-3.395611 4.802119 0.000000\n-1.697806 -4.802119 8.822057\nBa Mn Mo O\n4 2 2 12\ndirect\n0.875000 0.125000 0.375000 Ba\n0.375000 0.625000 0.875000 Ba\n0.625000 0.375000 0.125000 Ba\n0.125000 0.875000 0.625000 Ba\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.750000 Mo\n0.250000 0.750000 0.250000 Mo\n0.367700 0.103101 0.367700 O\n0.867700 0.603101 0.867700 O\n0.132300 0.867700 0.132300 O\n0.632300 0.367700 0.632300 O\n0.367700 0.632300 0.367700 O\n0.867700 0.132300 0.867700 O\n0.896899 0.632300 0.367700 O\n0.396899 0.132300 0.867700 O\n0.132300 0.396899 0.132300 O\n0.632300 0.896899 0.632300 O\n0.603101 0.867700 0.132300 O\n0.103101 0.367700 0.632300 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Mo",
"O"
],
"chemical_system": "Ba-Mn-Mo-O",
"density": 6.020136434621891,
"density_atomic": 0.06951511343974003,
"volume": 287.70721948597884,
"volume_molar": 8.663066867063897,
"formula_full": "Ba4 Mn2 Mo2 O12",
"formula_reduced": "Ba2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -159.65989687,
"energy_per_atom": -7.9829948435,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.259000Z",
"spacegroup": 225
},
{
"id": "mp-1197086",
"created_at": "2022-09-04T14:39:46.709342Z",
"structure_string": "Al4 P8 H72 C24 Cl12\n1.0\n10.483164 0.000000 0.000000\n0.000000 11.225121 0.000000\n0.000000 0.000000 14.331206\nAl P H C Cl\n4 8 72 24 12\ndirect\n0.215440 0.250000 0.978589 Al\n0.715440 0.250000 0.521411 Al\n0.784560 0.750000 0.021411 Al\n0.284560 0.750000 0.478589 Al\n0.021914 0.250000 0.872286 P\n0.521914 0.250000 0.627714 P\n0.978086 0.750000 0.127714 P\n0.478086 0.750000 0.372286 P\n0.402996 0.250000 0.091082 P\n0.902996 0.250000 0.408918 P\n0.597004 0.750000 0.908918 P\n0.097004 0.750000 0.591082 P\n0.840950 0.377076 0.831795 H\n0.340950 0.122924 0.668205 H\n0.159050 0.877076 0.168205 H\n0.659050 0.622924 0.331795 H\n0.159050 0.622924 0.168205 H\n0.659050 0.877076 0.331795 H\n0.840950 0.122924 0.831795 H\n0.340950 0.377076 0.668205 H\n0.872488 0.378163 0.954809 H\n0.372488 0.121837 0.545191 H\n0.127512 0.878163 0.045191 H\n0.627512 0.621837 0.454809 H\n0.127512 0.621837 0.045191 H\n0.627512 0.878163 0.454809 H\n0.872488 0.121837 0.954809 H\n0.372488 0.378163 0.545191 H\n0.971324 0.461087 0.877746 H\n0.471324 0.038913 0.622254 H\n0.028676 0.961087 0.122254 H\n0.528676 0.538913 0.377746 H\n0.028676 0.538913 0.122254 H\n0.528676 0.961087 0.377746 H\n0.971324 0.038913 0.877746 H\n0.471324 0.461087 0.622254 H\n0.114574 0.170465 0.730365 H\n0.614574 0.329535 0.769635 H\n0.885426 0.670465 0.269635 H\n0.385426 0.829535 0.230365 H\n0.885426 0.829535 0.269635 H\n0.385426 0.670465 0.230365 H\n0.114574 0.329535 0.730365 H\n0.614574 0.170465 0.769635 H\n0.970225 0.250000 0.705917 H\n0.470225 0.250000 0.794083 H\n0.029775 0.750000 0.294083 H\n0.529775 0.750000 0.205917 H\n0.319453 0.118338 0.210959 H\n0.819453 0.381662 0.289041 H\n0.680547 0.618338 0.789041 H\n0.180547 0.881662 0.710959 H\n0.680547 0.881662 0.789041 H\n0.180547 0.618338 0.710959 H\n0.319453 0.381662 0.210959 H\n0.819453 0.118338 0.289041 H\n0.415260 0.039951 0.128162 H\n0.915260 0.460049 0.371838 H\n0.584740 0.539951 0.871838 H\n0.084740 0.960049 0.628162 H\n0.584740 0.960049 0.871838 H\n0.084740 0.539951 0.628162 H\n0.415260 0.460049 0.128162 H\n0.915260 0.039951 0.371838 H\n0.489940 0.127354 0.217032 H\n0.989940 0.372646 0.282968 H\n0.510060 0.627354 0.782968 H\n0.010060 0.872646 0.717032 H\n0.510060 0.872646 0.782968 H\n0.010060 0.627354 0.717032 H\n0.489940 0.372646 0.217032 H\n0.989940 0.127354 0.282968 H\n0.574333 0.170331 0.995785 H\n0.074333 0.329669 0.504215 H\n0.425667 0.670331 0.004215 H\n0.925667 0.829669 0.495785 H\n0.425667 0.829669 0.004215 H\n0.925667 0.670331 0.495785 H\n0.574333 0.329669 0.995785 H\n0.074333 0.170331 0.504215 H\n0.635945 0.250000 0.093929 H\n0.135945 0.250000 0.406071 H\n0.364055 0.750000 0.906071 H\n0.864055 0.750000 0.593929 H\n0.916224 0.378542 0.885206 C\n0.416224 0.121458 0.614794 C\n0.083776 0.878542 0.114794 C\n0.583776 0.621458 0.385206 C\n0.083776 0.621458 0.114794 C\n0.583776 0.878542 0.385206 C\n0.916224 0.121458 0.885206 C\n0.416224 0.378542 0.614794 C\n0.058291 0.250000 0.747442 C\n0.558291 0.250000 0.752558 C\n0.941709 0.750000 0.252558 C\n0.441709 0.750000 0.247442 C\n0.407760 0.121674 0.169680 C\n0.907760 0.378326 0.330320 C\n0.592240 0.621674 0.830320 C\n0.092240 0.878326 0.669680 C\n0.592240 0.878326 0.830320 C\n0.092240 0.621674 0.669680 C\n0.407760 0.378326 0.169680 C\n0.907760 0.121674 0.330320 C\n0.562407 0.250000 0.039220 C\n0.062407 0.250000 0.460780 C\n0.437593 0.750000 0.960780 C\n0.937593 0.750000 0.539220 C\n0.281221 0.081797 0.915909 Cl\n0.781221 0.418203 0.584091 Cl\n0.718779 0.581797 0.084091 Cl\n0.218779 0.918203 0.415909 Cl\n0.718779 0.918203 0.084091 Cl\n0.218779 0.581797 0.415909 Cl\n0.281221 0.418203 0.915909 Cl\n0.781221 0.081797 0.584091 Cl\n0.087520 0.250000 0.100422 Cl\n0.587519 0.250000 0.399578 Cl\n0.912481 0.750000 0.899578 Cl\n0.412481 0.750000 0.600422 Cl\n",
"nsites": 120,
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"elements": [
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"P",
"H",
"C",
"Cl"
],
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"density": 1.1244540768732794,
"density_atomic": 0.07115658488270626,
"volume": 1686.421575709496,
"volume_molar": 8.463223424686317,
"formula_full": "Al4 P8 H72 C24 Cl12",
"formula_reduced": "AlP2H18(C2Cl)3",
"formula_anonymous": "AB2C3D6E18",
"energy": -601.1257116400001,
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"updated_at": "2021-11-28T01:34:23.461000Z",
"spacegroup": 62
},
{
"id": "mp-554625",
"created_at": "2022-09-04T14:39:08.962655Z",
"structure_string": "Sb4 S8 N4 Cl32\n1.0\n11.715743 0.000000 0.000000\n0.000000 7.795097 0.000000\n0.000000 2.424208 16.454809\nSb S N Cl\n4 8 4 32\ndirect\n0.800311 0.753925 0.846953 Sb\n0.699689 0.753925 0.346953 Sb\n0.199689 0.246075 0.153047 Sb\n0.300311 0.246075 0.653047 Sb\n0.721023 0.200479 0.982161 S\n0.278977 0.799521 0.017839 S\n0.215732 0.716948 0.852863 S\n0.221023 0.799521 0.517839 S\n0.778977 0.200479 0.482161 S\n0.784268 0.283052 0.147137 S\n0.284268 0.716948 0.352863 S\n0.715732 0.283052 0.647137 S\n0.218738 0.765213 0.939417 N\n0.781262 0.234787 0.060583 N\n0.718738 0.234787 0.560583 N\n0.281262 0.765213 0.439417 N\n0.845528 0.975755 0.322100 Cl\n0.336594 0.458541 0.186529 Cl\n0.450115 0.770769 0.008778 Cl\n0.654472 0.975755 0.822100 Cl\n0.433999 0.034762 0.618015 Cl\n0.049885 0.770769 0.508778 Cl\n0.373890 0.673894 0.813360 Cl\n0.058607 0.471610 0.125056 Cl\n0.154472 0.024245 0.677900 Cl\n0.642175 0.812037 0.207019 Cl\n0.933999 0.965238 0.881985 Cl\n0.066001 0.034762 0.118015 Cl\n0.950115 0.229231 0.491222 Cl\n0.626110 0.326106 0.186640 Cl\n0.558607 0.528390 0.374944 Cl\n0.761531 0.698129 0.487967 Cl\n0.261531 0.301871 0.012033 Cl\n0.238469 0.301871 0.512033 Cl\n0.566001 0.965238 0.381985 Cl\n0.549885 0.229231 0.991222 Cl\n0.345528 0.024245 0.177900 Cl\n0.663406 0.541459 0.813471 Cl\n0.441393 0.471610 0.625056 Cl\n0.126110 0.673894 0.313360 Cl\n0.163406 0.458541 0.686529 Cl\n0.873890 0.326106 0.686640 Cl\n0.941393 0.528390 0.874944 Cl\n0.142175 0.187963 0.292981 Cl\n0.836594 0.541459 0.313471 Cl\n0.857825 0.812037 0.707019 Cl\n0.357825 0.187963 0.792981 Cl\n0.738469 0.698129 0.987967 Cl\n",
"nsites": 48,
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"elements": [
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"S",
"N",
"Cl"
],
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"density": 2.1371743564367454,
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"volume": 1502.741242316684,
"volume_molar": 18.85358184810071,
"formula_full": "Sb4 S8 N4 Cl32",
"formula_reduced": "SbS2NCl8",
"formula_anonymous": "ABC2D8",
"energy": -180.78371891,
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"updated_at": "2021-11-28T01:34:41.105000Z",
"spacegroup": 14
},
{
"id": "mp-1032037",
"created_at": "2022-09-04T14:39:49.522649Z",
"structure_string": "Ba1 Mg6 Zn1 O8\n1.0\n8.737309 0.000000 0.000000\n-0.000000 4.706351 0.000000\n0.000000 0.000000 4.706351\nBa Mg Zn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.233402 -0.000000 0.500000 Mg\n0.766598 0.000000 0.500000 Mg\n0.233402 0.500000 -0.000000 Mg\n0.766598 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.217529 0.000000 0.000000 O\n0.782471 -0.000000 -0.000000 O\n0.248017 0.500000 0.500000 O\n0.751983 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ba-Mg-O-Zn",
"density": 4.089040909459715,
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"volume": 193.52912033602928,
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"formula_full": "Ba1 Mg6 Zn1 O8",
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"formula_anonymous": "ABC6D8",
"energy": -92.3209041,
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},
{
"id": "mp-1521056",
"created_at": "2022-09-04T14:40:35.410780Z",
"structure_string": "Sr2 Sm1 Sb1 O6\n1.0\n0.000000 -4.251323 -4.251323\n4.251323 0.000000 -4.251323\n4.251323 -4.251323 0.000000\nSr Sm Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sb\n0.765373 0.234627 0.234627 O\n0.234627 0.765373 0.765373 O\n0.765373 0.234627 0.765373 O\n0.234627 0.765373 0.234627 O\n0.765373 0.765373 0.234627 O\n0.234627 0.234627 0.765373 O\n",
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"density": 5.871263633246682,
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"volume": 153.6746747630209,
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"formula_full": "Sr2 Sm1 Sb1 O6",
"formula_reduced": "Sr2SmSbO6",
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"energy": -71.80764774,
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