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{
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"results": [
{
"id": "mp-757746",
"created_at": "2022-09-04T14:44:45.328498Z",
"structure_string": "Li10 Mn2 P6 O22\n1.0\n5.377985 0.000000 0.000000\n0.844645 8.532822 0.000000\n0.220446 0.903849 9.588709\nLi Mn P O\n10 2 6 22\ndirect\n0.778209 0.663033 0.661147 Li\n0.712668 0.378190 0.166960 Li\n0.680853 0.614661 0.320373 Li\n0.828244 0.379664 0.846504 Li\n0.488722 0.995562 0.159133 Li\n0.511278 0.004438 0.840867 Li\n0.171756 0.620336 0.153496 Li\n0.319147 0.385339 0.679627 Li\n0.287332 0.621810 0.833040 Li\n0.221791 0.336967 0.338853 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.962399 0.047284 0.688531 P\n0.777618 0.702311 0.984697 P\n0.730111 0.327636 0.521704 P\n0.269889 0.672364 0.478296 P\n0.222382 0.297689 0.015303 P\n0.037601 0.952716 0.311469 P\n0.048416 0.741570 0.940354 O\n0.947549 0.184539 0.559810 O\n0.871970 0.130666 0.817794 O\n0.792633 0.600284 0.127772 O\n0.819931 0.399736 0.381035 O\n0.762191 0.016052 0.307559 O\n0.772031 0.931337 0.662299 O\n0.713663 0.432227 0.642526 O\n0.659680 0.616852 0.870955 O\n0.630295 0.864891 0.005230 O\n0.521111 0.746208 0.483656 O\n0.478889 0.253792 0.516344 O\n0.369705 0.135109 0.994770 O\n0.340320 0.383148 0.129045 O\n0.286337 0.567773 0.357474 O\n0.227969 0.068663 0.337701 O\n0.237809 0.983948 0.692441 O\n0.180069 0.600264 0.618965 O\n0.207367 0.399716 0.872228 O\n0.128030 0.869334 0.182206 O\n0.052451 0.815461 0.440190 O\n0.951584 0.258430 0.059646 O\n",
"nsites": 40,
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"elements": [
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],
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"volume_molar": 6.62465586262967,
"formula_full": "Li10 Mn2 P6 O22",
"formula_reduced": "Li5MnP3O11",
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"energy": -284.80128189,
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"updated_at": "2021-11-28T01:36:42.905000Z",
"spacegroup": 2
},
{
"id": "mp-1228164",
"created_at": "2022-09-04T14:44:51.774442Z",
"structure_string": "Al6 Si6 Ag6 O24\n1.0\n6.511815 -6.535068 0.000000\n6.511815 6.535068 0.000000\n-0.046590 0.000000 9.225436\nAl Si Ag O\n6 6 6 24\ndirect\n0.997308 0.749419 0.502663 Al\n0.502663 0.997308 0.749419 Al\n0.749419 0.502663 0.997308 Al\n0.497308 0.002663 0.249419 Al\n0.249419 0.497308 0.002663 Al\n0.002663 0.249419 0.497308 Al\n0.501857 0.748861 0.999110 Si\n0.999110 0.501857 0.748861 Si\n0.748861 0.999110 0.501857 Si\n0.001857 0.499110 0.248861 Si\n0.248861 0.001857 0.499110 Si\n0.499110 0.248861 0.001857 Si\n0.256938 0.742420 0.257149 Ag\n0.742420 0.257149 0.256938 Ag\n0.257149 0.256938 0.742420 Ag\n0.242420 0.756938 0.757149 Ag\n0.757149 0.242420 0.756938 Ag\n0.756938 0.757149 0.242420 Ag\n0.959798 0.639713 0.649842 O\n0.649842 0.959798 0.639713 O\n0.639713 0.649842 0.959798 O\n0.043502 0.641666 0.350000 O\n0.350125 0.953269 0.360460 O\n0.358310 0.651102 0.043890 O\n0.953269 0.360460 0.350125 O\n0.651102 0.043890 0.358310 O\n0.641666 0.350000 0.043502 O\n0.043890 0.358310 0.651102 O\n0.350000 0.043502 0.641666 O\n0.360460 0.350125 0.953269 O\n0.453269 0.850125 0.860460 O\n0.151102 0.858310 0.543890 O\n0.141666 0.543502 0.850000 O\n0.543890 0.151102 0.858310 O\n0.850000 0.141666 0.543502 O\n0.860460 0.453269 0.850125 O\n0.459798 0.149842 0.139713 O\n0.149842 0.139713 0.459798 O\n0.139713 0.459798 0.149842 O\n0.543502 0.850000 0.141666 O\n0.850124 0.860460 0.453269 O\n0.858310 0.543890 0.151102 O\n",
"nsites": 42,
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"elements": [
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"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-O-Si",
"density": 2.8795765794744232,
"density_atomic": 0.05349093997430365,
"volume": 785.1796962284875,
"volume_molar": 11.258244410909509,
"formula_full": "Al6 Si6 Ag6 O24",
"formula_reduced": "AlSiAgO4",
"formula_anonymous": "ABCD4",
"energy": -303.62112123,
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"updated_at": "2021-11-28T01:36:43.519000Z",
"spacegroup": 161
},
{
"id": "mp-697260",
"created_at": "2022-09-04T14:44:42.720054Z",
"structure_string": "Cd4 H32 C8 S8 Br8 N16\n1.0\n6.121600 0.000000 0.000000\n0.000000 13.172601 0.000000\n0.000000 0.000000 13.810666\nCd H C S Br N\n4 32 8 8 8 16\ndirect\n0.717676 0.155013 0.250000 Cd\n0.782324 0.655013 0.250000 Cd\n0.282324 0.844987 0.750000 Cd\n0.217676 0.344987 0.750000 Cd\n0.618291 0.123064 0.651630 H\n0.881709 0.623064 0.848370 H\n0.381709 0.876936 0.151630 H\n0.118291 0.376936 0.348370 H\n0.381709 0.876936 0.348370 H\n0.118291 0.376936 0.151630 H\n0.618291 0.123064 0.848370 H\n0.881709 0.623064 0.651630 H\n0.890938 0.104344 0.616918 H\n0.609062 0.604344 0.883082 H\n0.109062 0.895656 0.116918 H\n0.390938 0.395656 0.383082 H\n0.109062 0.895656 0.383082 H\n0.390938 0.395656 0.116918 H\n0.890938 0.104344 0.883082 H\n0.609062 0.604344 0.616918 H\n0.351031 0.142114 0.543568 H\n0.148969 0.642114 0.956432 H\n0.648969 0.857886 0.043568 H\n0.851031 0.357886 0.456432 H\n0.648969 0.857886 0.456432 H\n0.851031 0.357886 0.043568 H\n0.351031 0.142114 0.956432 H\n0.148969 0.642114 0.543568 H\n0.397923 0.138035 0.418481 H\n0.102077 0.638035 0.081519 H\n0.602077 0.861965 0.918481 H\n0.897923 0.361965 0.581519 H\n0.602077 0.861965 0.581519 H\n0.897923 0.361965 0.918481 H\n0.397923 0.138035 0.081519 H\n0.102077 0.638035 0.418481 H\n0.669454 0.119956 0.505555 C\n0.830546 0.619956 0.994445 C\n0.330546 0.880044 0.005555 C\n0.169454 0.380044 0.494445 C\n0.330546 0.880044 0.494445 C\n0.169454 0.380044 0.005555 C\n0.669454 0.119956 0.994445 C\n0.830546 0.619956 0.505555 C\n0.866184 0.104412 0.417641 S\n0.633816 0.604412 0.082359 S\n0.133816 0.895588 0.917641 S\n0.366184 0.395588 0.582359 S\n0.133816 0.895588 0.582359 S\n0.366184 0.395588 0.917641 S\n0.866184 0.104412 0.082359 S\n0.633816 0.604412 0.417641 S\n0.744825 0.361275 0.250000 Br\n0.755175 0.861275 0.250000 Br\n0.255175 0.638725 0.750000 Br\n0.244825 0.138725 0.750000 Br\n0.286282 0.122471 0.250000 Br\n0.213718 0.622471 0.250000 Br\n0.713718 0.877529 0.750000 Br\n0.786282 0.377529 0.750000 Br\n0.732307 0.116319 0.598117 N\n0.767693 0.616319 0.901883 N\n0.267693 0.883681 0.098117 N\n0.232307 0.383681 0.401883 N\n0.267693 0.883681 0.401883 N\n0.232307 0.383681 0.098117 N\n0.732307 0.116319 0.901883 N\n0.767693 0.616319 0.598117 N\n0.457864 0.135588 0.487429 N\n0.042136 0.635588 0.012571 N\n0.542136 0.864412 0.987429 N\n0.957864 0.364412 0.512571 N\n0.542136 0.864412 0.512571 N\n0.957864 0.364412 0.987429 N\n0.457864 0.135588 0.012571 N\n0.042136 0.635588 0.487429 N\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N-S",
"density": 2.5316023337344737,
"density_atomic": 0.06824368731690401,
"volume": 1113.6561195334875,
"volume_molar": 8.824465671139537,
"formula_full": "Cd4 H32 C8 S8 Br8 N16",
"formula_reduced": "CdH8C2S2(BrN2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -405.95766029,
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"spacegroup": 62
},
{
"id": "mp-769997",
"created_at": "2022-09-04T14:44:58.549891Z",
"structure_string": "La4 Ti6 O18\n1.0\n3.505065 -6.070950 0.000000\n3.505065 6.070950 0.000000\n0.000000 0.000000 10.697169\nLa Ti O\n4 6 18\ndirect\n0.333333 0.666667 0.959342 La\n0.333333 0.666667 0.540658 La\n0.666667 0.333333 0.459342 La\n0.666667 0.333333 0.040658 La\n0.230628 0.925251 0.250000 Ti\n0.074749 0.305377 0.250000 Ti\n0.305377 0.230628 0.750000 Ti\n0.694623 0.769372 0.250000 Ti\n0.925251 0.694623 0.750000 Ti\n0.769372 0.074749 0.750000 Ti\n0.209305 0.927037 0.750000 O\n0.375924 0.936356 0.108297 O\n0.375924 0.936356 0.391703 O\n0.063644 0.439569 0.391703 O\n0.063644 0.439569 0.108297 O\n0.072963 0.282268 0.750000 O\n0.282268 0.209305 0.250000 O\n0.560431 0.624076 0.108297 O\n0.560431 0.624076 0.391703 O\n0.439569 0.375924 0.608297 O\n0.439569 0.375924 0.891703 O\n0.717732 0.790695 0.750000 O\n0.927037 0.717732 0.250000 O\n0.936356 0.560431 0.608297 O\n0.936356 0.560431 0.891703 O\n0.624076 0.063644 0.608297 O\n0.624076 0.063644 0.891703 O\n0.790695 0.072963 0.250000 O\n",
"nsites": 28,
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"elements": [
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"Ti",
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],
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"density": 4.124661716415192,
"density_atomic": 0.061504436848408554,
"volume": 455.25170922241375,
"volume_molar": 9.791392407742736,
"formula_full": "La4 Ti6 O18",
"formula_reduced": "La2Ti3O9",
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"energy": -258.03865498,
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"updated_at": "2021-11-28T01:36:48.787000Z",
"spacegroup": 176
},
{
"id": "mp-1521021",
"created_at": "2022-09-04T14:44:58.911904Z",
"structure_string": "K1 Nd1 Hf1 Zr1 O6\n1.0\n0.000000 -4.148614 -4.148614\n4.148614 0.000000 -4.148614\n4.148614 -4.148614 -0.000000\nK Nd Hf Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751906 0.248094 0.248094 O\n0.248094 0.751906 0.751906 O\n0.751906 0.248094 0.751906 O\n0.248094 0.751906 0.248094 O\n0.751906 0.751906 0.248094 O\n0.248094 0.248094 0.751906 O\n",
"nsites": 10,
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"Zr",
"O"
],
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"density": 6.384434938623128,
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"volume": 142.80357551747542,
"volume_molar": 8.59983232797527,
"formula_full": "K1 Nd1 Hf1 Zr1 O6",
"formula_reduced": "KNdHfZrO6",
"formula_anonymous": "ABCDE6",
"energy": -88.60920561,
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"updated_at": "2021-11-28T01:36:52.329000Z",
"spacegroup": 216
},
{
"id": "mp-1114239",
"created_at": "2022-09-04T14:44:44.446253Z",
"structure_string": "Na2 Li1 Ir1 F6\n1.0\n0.000000 4.004814 4.004814\n4.004814 0.000000 4.004814\n4.004814 4.004814 0.000000\nNa Li Ir F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ir\n0.747678 0.252322 0.252322 F\n0.252322 0.252322 0.747678 F\n0.252322 0.747678 0.747678 F\n0.252322 0.747678 0.252322 F\n0.747678 0.252322 0.747678 F\n0.747678 0.747678 0.252322 F\n",
"nsites": 10,
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"elements": [
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"Ir",
"F"
],
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"density_atomic": 0.07784360727134956,
"volume": 128.46270041342896,
"volume_molar": 7.736204642993794,
"formula_full": "Na2 Li1 Ir1 F6",
"formula_reduced": "Na2LiIrF6",
"formula_anonymous": "ABC2D6",
"energy": -49.48861936,
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"updated_at": "2021-11-28T01:36:41.373000Z",
"spacegroup": 225
},
{
"id": "mp-756430",
"created_at": "2022-09-04T14:44:58.010409Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000000 3.964774 -3.964773\n0.000006 4.185451 4.185450\n7.940844 0.000006 0.000005\nLi Fe Si O\n4 4 4 16\ndirect\n0.750001 0.749995 0.250000 Li\n0.250001 0.250001 0.749999 Li\n0.250001 0.749995 0.250000 Li\n0.750000 0.250002 0.750000 Li\n0.499990 0.000024 0.000006 Fe\n0.999979 0.000002 0.499997 Fe\n0.000018 0.499993 0.500000 Fe\n0.500001 0.500012 0.999998 Fe\n0.999999 0.250002 0.133392 Si\n0.500001 0.749997 0.633392 Si\n0.999999 0.749997 0.866608 Si\n0.500000 0.250002 0.366608 Si\n0.000001 0.482209 0.248974 O\n0.500000 0.982208 0.748973 O\n0.000001 0.017788 0.248972 O\n0.500001 0.517787 0.748974 O\n0.000001 0.982209 0.751028 O\n0.500002 0.482209 0.251027 O\n0.000002 0.517787 0.751025 O\n0.500001 0.017788 0.251030 O\n0.742920 0.749991 0.506238 O\n0.242919 0.250007 0.006238 O\n0.257080 0.749991 0.506237 O\n0.757080 0.250007 0.006238 O\n0.742920 0.250006 0.493762 O\n0.242922 0.749992 0.993761 O\n0.257081 0.250005 0.493762 O\n0.757080 0.749993 0.993761 O\n",
"nsites": 28,
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"volume": 263.5464993448957,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
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"energy": -211.39340902,
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"updated_at": "2021-11-28T01:36:40.808000Z",
"spacegroup": 74
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{
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{
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{
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{
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"structure_string": "K4 Na8 Ga4 O12\n1.0\n6.245598 0.000000 0.000000\n0.000000 6.566474 0.000000\n0.000000 0.000000 10.347571\nK Na Ga O\n4 8 4 12\ndirect\n0.750000 0.659536 0.974106 K\n0.250000 0.840464 0.474106 K\n0.250000 0.340464 0.025894 K\n0.750000 0.159536 0.525894 K\n0.006662 0.992468 0.769059 Na\n0.993338 0.507532 0.269059 Na\n0.006662 0.492468 0.730941 Na\n0.493338 0.992468 0.769059 Na\n0.993338 0.007532 0.230941 Na\n0.506662 0.007532 0.230941 Na\n0.506662 0.507532 0.269059 Na\n0.493338 0.492468 0.730941 Na\n0.250000 0.830110 0.007951 Ga\n0.250000 0.330110 0.492049 Ga\n0.750000 0.669890 0.507951 Ga\n0.750000 0.169890 0.992049 Ga\n0.250000 0.713640 0.170109 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.250000 0.174806 0.640758 O\n0.750000 0.825194 0.359242 O\n0.250000 0.674806 0.859242 O\n0.750000 0.325194 0.140758 O\n0.750000 0.786360 0.670109 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.750000 0.286360 0.829891 O\n0.250000 0.213640 0.329891 O\n",
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}