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{
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"results": [
{
"id": "mp-767604",
"created_at": "2022-09-04T14:48:13.388380Z",
"structure_string": "Li12 Nb14 Zn1 O42\n1.0\n9.062562 0.000000 0.000000\n-1.505151 9.153346 0.000000\n-1.512167 -2.609818 9.425503\nLi Nb Zn O\n12 14 1 42\ndirect\n0.386501 0.834180 0.496761 Li\n0.031251 0.905536 0.282869 Li\n0.673967 0.976556 0.067968 Li\n0.104257 0.692523 0.925731 Li\n0.817470 0.547802 0.352903 Li\n0.531044 0.405893 0.783033 Li\n0.459768 0.620719 0.139065 Li\n0.888287 0.333503 0.996762 Li\n0.175019 0.477206 0.568655 Li\n0.603783 0.191608 0.425453 Li\n0.315731 0.047439 0.854129 Li\n0.245509 0.262718 0.211365 Li\n0.357743 0.928750 0.213658 Nb\n0.710634 0.852230 0.427766 Nb\n0.429699 0.715962 0.855674 Nb\n0.064668 0.779829 0.641593 Nb\n0.785777 0.643505 0.070277 Nb\n0.501196 0.505878 0.500943 Nb\n0.218277 0.358648 0.931271 Nb\n0.852283 0.432837 0.717027 Nb\n0.143455 0.572058 0.286207 Nb\n0.291671 0.142447 0.571207 Nb\n0.643698 0.068213 0.786875 Nb\n0.572285 0.286260 0.143652 Nb\n0.928680 0.214400 0.355431 Nb\n0.000058 0.998211 0.998072 Nb\n0.962109 0.121049 0.641002 Zn\n0.126064 0.995393 0.653997 O\n0.757883 0.996388 0.647361 O\n0.880493 0.995397 0.404947 O\n0.590573 0.859319 0.835642 O\n0.254230 0.987187 0.399264 O\n0.978409 0.846901 0.830242 O\n0.267470 0.812166 0.810358 O\n0.552425 0.955571 0.382386 O\n0.875321 0.740587 0.518158 O\n0.588198 0.597737 0.954668 O\n0.159434 0.884329 0.098561 O\n0.554639 0.711921 0.503626 O\n0.845265 0.852531 0.082067 O\n0.272776 0.566501 0.938558 O\n0.898400 0.557566 0.934193 O\n0.182565 0.702284 0.507099 O\n0.468747 0.844033 0.077973 O\n0.022878 0.566636 0.688039 O\n0.309555 0.709380 0.259789 O\n0.682413 0.701849 0.254318 O\n0.397776 0.558294 0.683602 O\n0.689498 0.518703 0.664878 O\n0.980662 0.669469 0.239264 O\n0.302155 0.455477 0.383529 O\n0.017270 0.307776 0.810283 O\n0.702724 0.279559 0.796397 O\n0.987266 0.423601 0.367168 O\n0.611439 0.417730 0.364260 O\n0.325860 0.273591 0.792269 O\n0.452186 0.279704 0.543292 O\n0.738114 0.423915 0.117043 O\n0.166717 0.138625 0.974983 O\n0.539216 0.133400 0.970826 O\n0.827765 0.272657 0.544237 O\n0.111019 0.416797 0.113423 O\n0.837401 0.098634 0.953927 O\n0.409053 0.385093 0.097538 O\n0.123482 0.240076 0.528110 O\n0.730250 0.169211 0.239560 O\n0.444077 0.026641 0.668708 O\n0.416538 0.138246 0.224190 O\n0.040934 0.131283 0.221558 O\n",
"nsites": 69,
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"elements": [
"Li",
"Nb",
"Zn",
"O"
],
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"density": 4.505356020893291,
"density_atomic": 0.08824979085809273,
"volume": 781.8715413269733,
"volume_molar": 6.823971707404624,
"formula_full": "Li12 Nb14 Zn1 O42",
"formula_reduced": "Li12Nb14ZnO42",
"formula_anonymous": "AB12C14D42",
"energy": -572.0642244599999,
"energy_per_atom": -8.29078586173913,
"energy_above_hull": null,
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"energy_uncorrected": -543.21022446,
"band_gap": 3.2580000000000005,
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"updated_at": "2021-11-28T01:38:38.673000Z",
"spacegroup": 1
},
{
"id": "mp-974729",
"created_at": "2022-09-04T14:48:13.392341Z",
"structure_string": "Nd1 Al8 Cu4\n1.0\n-4.450648 4.450648 2.599559\n4.450648 -4.450648 2.599559\n4.450648 4.450648 -2.599559\nNd Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.278778 0.500000 0.778778 Al\n0.500000 0.721222 0.221222 Al\n0.651060 0.000000 0.651060 Al\n0.000000 0.348940 0.348940 Al\n0.000000 0.651060 0.651060 Al\n0.348940 0.000000 0.348940 Al\n0.721222 0.500000 0.221222 Al\n0.500000 0.278778 0.778778 Al\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n",
"nsites": 13,
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"elements": [
"Nd",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Nd",
"density": 4.952313307164638,
"density_atomic": 0.0631156686283024,
"volume": 205.9710414629201,
"volume_molar": 9.54143541671924,
"formula_full": "Nd1 Al8 Cu4",
"formula_reduced": "Nd(Al2Cu)4",
"formula_anonymous": "AB4C8",
"energy": -55.22144384,
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"updated_at": "2021-11-28T01:38:44.034000Z",
"spacegroup": 139
},
{
"id": "mp-776841",
"created_at": "2022-09-04T14:48:13.402258Z",
"structure_string": "Li8 Mn4 F20\n1.0\n5.087155 0.000000 0.000000\n0.000000 8.121764 0.000000\n0.000000 0.000000 9.685914\nLi Mn F\n8 4 20\ndirect\n0.520594 0.345800 0.060289 Li\n0.460082 0.382634 0.740336 Li\n0.539918 0.882634 0.759664 Li\n0.479406 0.845800 0.439711 Li\n0.020594 0.154200 0.939711 Li\n0.960082 0.117366 0.259664 Li\n0.039918 0.617366 0.240336 Li\n0.979406 0.654200 0.560289 Li\n0.467971 0.952038 0.120935 Mn\n0.532029 0.452038 0.379065 Mn\n0.967971 0.547962 0.879065 Mn\n0.032029 0.047962 0.620935 Mn\n0.734395 0.931321 0.563600 F\n0.749007 0.666190 0.385568 F\n0.702014 0.667910 0.790891 F\n0.638041 0.399511 0.558672 F\n0.618499 0.985113 0.295580 F\n0.381501 0.485113 0.204420 F\n0.361959 0.899511 0.941328 F\n0.297986 0.167910 0.709109 F\n0.250993 0.166190 0.114432 F\n0.265605 0.431321 0.936400 F\n0.234395 0.568679 0.436400 F\n0.249007 0.833810 0.614432 F\n0.202014 0.832090 0.209109 F\n0.138041 0.100489 0.441328 F\n0.118499 0.514887 0.704420 F\n0.881501 0.014887 0.795580 F\n0.861959 0.600489 0.058672 F\n0.797986 0.332090 0.290891 F\n0.750993 0.333810 0.885568 F\n0.765605 0.068679 0.063600 F\n",
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.71887360455623,
"density_atomic": 0.07996207097812903,
"volume": 400.1897350651728,
"volume_molar": 7.5312466102174325,
"formula_full": "Li8 Mn4 F20",
"formula_reduced": "Li2MnF5",
"formula_anonymous": "AB2C5",
"energy": -184.08676288,
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"updated_at": "2021-11-28T01:38:30.169000Z",
"spacegroup": 19
},
{
"id": "mp-1204457",
"created_at": "2022-09-04T14:48:13.406463Z",
"structure_string": "Ni6 Te2 Mo12 O84\n1.0\n7.644122 -8.858025 0.000000\n7.644122 8.858025 0.000000\n-2.620577 0.000000 11.403060\nNi Te Mo O\n6 2 12 84\ndirect\n0.750000 0.919910 0.580090 Ni\n0.580090 0.750000 0.919910 Ni\n0.919910 0.580090 0.750000 Ni\n0.080090 0.419910 0.250000 Ni\n0.250000 0.080090 0.419910 Ni\n0.419910 0.250000 0.080090 Ni\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.823024 0.199331 0.967887 Mo\n0.967887 0.823024 0.199331 Mo\n0.199331 0.967887 0.823024 Mo\n0.467887 0.699331 0.323024 Mo\n0.323024 0.467887 0.699331 Mo\n0.699331 0.323024 0.467887 Mo\n0.176976 0.800669 0.032113 Mo\n0.032113 0.176976 0.800669 Mo\n0.800669 0.032113 0.176976 Mo\n0.532113 0.300669 0.676976 Mo\n0.676976 0.532113 0.300669 Mo\n0.300669 0.676976 0.532113 Mo\n0.831939 0.007187 0.982951 O\n0.982951 0.831939 0.007187 O\n0.007187 0.982951 0.831939 O\n0.482951 0.507187 0.331939 O\n0.331939 0.482951 0.507187 O\n0.507187 0.331939 0.482951 O\n0.168061 0.992813 0.017049 O\n0.017049 0.168061 0.992813 O\n0.992813 0.017049 0.168061 O\n0.517049 0.492813 0.668061 O\n0.668061 0.517049 0.492813 O\n0.492813 0.668061 0.517049 O\n0.862912 0.158768 0.812658 O\n0.812658 0.862912 0.158768 O\n0.158768 0.812658 0.862912 O\n0.312658 0.658768 0.362912 O\n0.362912 0.312658 0.658768 O\n0.658768 0.362912 0.312658 O\n0.137088 0.841232 0.187342 O\n0.187342 0.137088 0.841232 O\n0.841232 0.187342 0.137088 O\n0.687342 0.341232 0.637088 O\n0.637088 0.687342 0.341232 O\n0.341232 0.637088 0.687342 O\n0.672180 0.167872 0.931963 O\n0.931963 0.672180 0.167872 O\n0.167872 0.931963 0.672180 O\n0.431963 0.667872 0.172180 O\n0.172180 0.431963 0.667872 O\n0.667872 0.172180 0.431963 O\n0.327820 0.832128 0.068037 O\n0.068037 0.327820 0.832128 O\n0.832128 0.068037 0.327820 O\n0.568037 0.332128 0.827820 O\n0.827820 0.568037 0.332128 O\n0.332128 0.827820 0.568037 O\n0.861925 0.354023 0.990812 O\n0.990812 0.861925 0.354023 O\n0.354023 0.990812 0.861925 O\n0.490812 0.854023 0.361925 O\n0.361925 0.490812 0.854023 O\n0.854023 0.361925 0.490812 O\n0.138075 0.645977 0.009188 O\n0.009188 0.138075 0.645977 O\n0.645977 0.009188 0.138075 O\n0.509188 0.145977 0.638075 O\n0.638075 0.509188 0.145977 O\n0.145977 0.638075 0.509188 O\n0.651110 0.821775 0.648182 O\n0.648182 0.651110 0.821775 O\n0.821775 0.648182 0.651110 O\n0.148182 0.321775 0.151110 O\n0.151110 0.148182 0.321775 O\n0.321775 0.151110 0.148182 O\n0.348890 0.178225 0.351818 O\n0.351818 0.348890 0.178225 O\n0.178225 0.351818 0.348890 O\n0.851818 0.678225 0.848890 O\n0.848890 0.851818 0.678225 O\n0.678225 0.848890 0.851818 O\n0.797744 0.812025 0.477151 O\n0.477151 0.797744 0.812025 O\n0.812025 0.477151 0.797744 O\n0.977151 0.312025 0.297744 O\n0.297744 0.977151 0.312025 O\n0.312025 0.297744 0.977151 O\n0.202256 0.187975 0.522849 O\n0.522849 0.202256 0.187975 O\n0.187975 0.522849 0.202256 O\n0.022849 0.687975 0.702256 O\n0.702256 0.022849 0.687975 O\n0.687975 0.702256 0.022849 O\n0.638584 0.972140 0.482819 O\n0.482819 0.638584 0.972140 O\n0.972140 0.482819 0.638584 O\n0.982819 0.472140 0.138584 O\n0.138584 0.982819 0.472140 O\n0.472140 0.138584 0.982819 O\n0.361416 0.027860 0.517181 O\n0.517181 0.361416 0.027860 O\n0.027860 0.517181 0.361416 O\n0.017181 0.527860 0.861416 O\n0.861416 0.017181 0.527860 O\n0.527860 0.861416 0.017181 O\n",
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],
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"density_atomic": 0.06734687099082161,
"volume": 1544.2439785238676,
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"formula_full": "Ni6 Te2 Mo12 O84",
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"energy": -629.8700522500001,
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"spacegroup": 167
},
{
"id": "mp-978825",
"created_at": "2022-09-04T14:48:13.418787Z",
"structure_string": "Sm3 Cr1\n1.0\n-2.408464 2.408464 4.974111\n2.408464 -2.408464 4.974111\n2.408464 2.408464 -4.974111\nSm Cr\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.238140362145246,
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"formula_full": "Sm3 Cr1",
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"updated_at": "2021-11-28T01:38:39.026000Z",
"spacegroup": 139
},
{
"id": "mp-1213485",
"created_at": "2022-09-04T14:48:13.421006Z",
"structure_string": "Cu4 S8 N8 O32\n1.0\n9.357260 0.000000 0.000000\n-0.128978 9.404218 0.000000\n-0.436203 -4.121211 9.295837\nCu S N O\n4 8 8 32\ndirect\n0.644715 0.933749 0.667174 Cu\n0.355285 0.066251 0.332826 Cu\n0.862272 0.654071 0.917243 Cu\n0.137728 0.345929 0.082757 Cu\n0.560850 0.709440 0.783135 S\n0.439150 0.290560 0.216865 S\n0.633729 0.890792 0.356106 S\n0.366271 0.109208 0.643894 S\n0.868255 0.330157 0.878288 S\n0.131745 0.669843 0.121712 S\n0.926762 0.750746 0.681914 S\n0.073238 0.249254 0.318086 S\n0.800929 0.536490 0.307353 N\n0.199071 0.463510 0.692647 N\n0.684407 0.330846 0.545614 N\n0.315593 0.669154 0.454386 N\n0.500000 0.500000 0.000000 N\n0.227200 0.944599 0.908848 N\n0.772800 0.055401 0.091152 N\n0.000000 0.000000 0.500000 N\n0.763660 0.868039 0.276295 O\n0.236340 0.131961 0.723705 O\n0.909061 0.804553 0.844033 O\n0.090939 0.195447 0.155967 O\n0.618031 0.878103 0.825281 O\n0.381969 0.121897 0.174719 O\n0.666969 0.630144 0.848807 O\n0.333031 0.369856 0.151193 O\n0.964279 0.274433 0.973366 O\n0.035721 0.725567 0.026634 O\n0.822949 0.494897 0.980402 O\n0.177051 0.505103 0.019598 O\n0.887561 0.585676 0.607527 O\n0.112439 0.414324 0.392473 O\n0.744564 0.222081 0.840190 O\n0.255436 0.777919 0.159810 O\n0.832303 0.854469 0.633965 O\n0.167697 0.145531 0.366035 O\n0.939757 0.342955 0.759205 O\n0.060243 0.657045 0.240795 O\n0.427805 0.709657 0.852027 O\n0.572195 0.290343 0.147973 O\n0.563003 0.746746 0.345353 O\n0.436997 0.253254 0.654647 O\n0.073723 0.787150 0.657920 O\n0.926277 0.212850 0.342080 O\n0.667098 0.999201 0.515786 O\n0.332902 0.000799 0.484214 O\n0.554294 0.630735 0.626478 O\n0.445706 0.369265 0.373522 O\n0.541168 0.986698 0.296059 O\n0.458832 0.013302 0.703941 O\n",
"nsites": 52,
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"elements": [
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"volume": 818.012395702027,
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"formula_full": "Cu4 S8 N8 O32",
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"energy": -293.37146184,
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},
{
"id": "mp-510577",
"created_at": "2022-09-04T14:48:13.421419Z",
"structure_string": "La4 Ni4 Sn4 H4\n1.0\n4.454048 0.000000 0.000000\n0.000000 7.306508 0.000000\n0.000000 0.000000 8.679173\nLa Ni Sn H\n4 4 4 4\ndirect\n0.750000 0.011962 0.688801 La\n0.250000 0.988038 0.311199 La\n0.250000 0.488038 0.188801 La\n0.750000 0.511962 0.811199 La\n0.750000 0.781589 0.096261 Ni\n0.250000 0.218411 0.903739 Ni\n0.250000 0.718411 0.596261 Ni\n0.750000 0.281589 0.403739 Ni\n0.750000 0.655434 0.433892 Sn\n0.250000 0.344566 0.566108 Sn\n0.250000 0.844566 0.933892 Sn\n0.750000 0.155434 0.066108 Sn\n0.250000 0.437120 0.919080 H\n0.750000 0.562880 0.080920 H\n0.750000 0.062880 0.419080 H\n0.250000 0.937120 0.580920 H\n",
"nsites": 16,
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"elements": [
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"H"
],
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"density": 7.462065660208743,
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"volume": 282.4509906438693,
"volume_molar": 10.630997646617649,
"formula_full": "La4 Ni4 Sn4 H4",
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