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{
"id": "mp-757321",
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"structure_string": "Li12 V8 P12 O48\n1.0\n8.791021 0.000000 0.000000\n0.000000 8.561038 0.000000\n0.000000 8.426700 12.072622\nLi V P O\n12 8 12 48\ndirect\n0.913022 0.388848 0.690570 Li\n0.487895 0.719493 0.346413 Li\n0.220404 0.001901 0.177967 Li\n0.720404 0.998099 0.322033 Li\n0.413022 0.611152 0.809430 Li\n0.987895 0.280507 0.153587 Li\n0.012105 0.719493 0.846413 Li\n0.586978 0.388848 0.190570 Li\n0.279596 0.001901 0.677967 Li\n0.779596 0.998099 0.822033 Li\n0.512105 0.280507 0.653587 Li\n0.086978 0.611152 0.309430 Li\n0.971969 0.350181 0.894772 V\n0.471969 0.649819 0.605228 V\n0.034166 0.864343 0.391382 V\n0.534166 0.135657 0.108618 V\n0.465834 0.864343 0.891382 V\n0.965834 0.135657 0.608618 V\n0.528031 0.350181 0.394772 V\n0.028031 0.649819 0.105228 V\n0.751198 0.548263 0.490749 P\n0.617424 0.265483 0.848129 P\n0.889348 0.967496 0.146906 P\n0.117424 0.734517 0.651871 P\n0.389348 0.032504 0.353094 P\n0.251198 0.451737 0.009251 P\n0.748802 0.548263 0.990749 P\n0.610652 0.967496 0.646906 P\n0.882576 0.265483 0.348129 P\n0.110652 0.032504 0.853094 P\n0.382576 0.734517 0.151871 P\n0.248802 0.451737 0.509251 P\n0.127987 0.606532 0.444908 O\n0.110081 0.155017 0.897818 O\n0.333692 0.455686 0.600183 O\n0.421686 0.869251 0.189034 O\n0.639548 0.515412 0.582155 O\n0.793923 0.291450 0.830964 O\n0.579303 0.167674 0.970200 O\n0.006163 0.882486 0.245454 O\n0.730922 0.984317 0.187012 O\n0.822889 0.750719 0.433587 O\n0.528977 0.454917 0.775432 O\n0.028977 0.545083 0.724568 O\n0.949702 0.174620 0.061259 O\n0.449702 0.825380 0.438741 O\n0.322889 0.249281 0.066413 O\n0.230922 0.015683 0.312988 O\n0.079303 0.832326 0.529800 O\n0.506163 0.117514 0.254546 O\n0.293923 0.708550 0.669036 O\n0.139548 0.484588 0.917845 O\n0.833692 0.544314 0.899817 O\n0.610081 0.844983 0.602182 O\n0.921686 0.130749 0.310966 O\n0.627987 0.393468 0.055092 O\n0.372013 0.606532 0.944908 O\n0.078314 0.869251 0.689034 O\n0.389919 0.155017 0.397817 O\n0.166308 0.455686 0.100183 O\n0.860452 0.515412 0.082155 O\n0.706077 0.291450 0.330964 O\n0.493837 0.882486 0.745454 O\n0.920697 0.167674 0.470200 O\n0.769078 0.984317 0.687012 O\n0.677111 0.750719 0.933587 O\n0.550298 0.174620 0.561259 O\n0.050298 0.825380 0.938741 O\n0.971023 0.454917 0.275432 O\n0.471023 0.545083 0.224568 O\n0.177111 0.249281 0.566413 O\n0.269078 0.015683 0.812988 O\n0.993837 0.117514 0.754546 O\n0.420697 0.832326 0.029800 O\n0.206077 0.708550 0.169036 O\n0.360452 0.484588 0.417845 O\n0.578314 0.130749 0.810966 O\n0.666308 0.544314 0.399817 O\n0.889919 0.844983 0.102182 O\n0.872013 0.393468 0.555092 O\n",
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],
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"density_atomic": 0.08804863789730168,
"volume": 908.588729030772,
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"formula_full": "Li12 V8 P12 O48",
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"updated_at": "2021-11-28T01:38:08.909000Z",
"spacegroup": 14
},
{
"id": "mp-705502",
"created_at": "2022-09-04T14:47:27.263977Z",
"structure_string": "Na1 Ca9 Ta1 Ti9 Si10 O50\n1.0\n-5.509158 0.000000 0.000000\n2.261397 7.167357 0.000000\n-0.827162 -3.322181 -24.188438\nNa Ca Ta Ti Si O\n1 9 1 9 10 50\ndirect\n0.216844 0.393995 0.815022 Na\n0.812466 0.984437 0.614230 Ca\n0.409654 0.581229 0.415590 Ca\n0.387239 0.215429 0.984925 Ca\n0.010436 0.181656 0.215729 Ca\n0.978036 0.802334 0.787723 Ca\n0.610234 0.781555 0.015947 Ca\n0.590416 0.419291 0.583800 Ca\n0.190062 0.018575 0.383974 Ca\n0.790668 0.618904 0.184114 Ca\n0.602223 0.105937 0.800695 Ta\n0.296338 0.791523 0.900831 Ti\n0.202895 0.703735 0.598737 Ti\n0.908966 0.406283 0.698430 Ti\n0.801773 0.301187 0.399504 Ti\n0.500587 0.001382 0.498902 Ti\n0.400328 0.900020 0.200122 Ti\n0.099919 0.600314 0.299681 Ti\n0.997644 0.496092 0.000664 Ti\n0.698937 0.199052 0.100499 Ti\n0.893465 0.073353 0.915782 Si\n0.498129 0.677893 0.712514 Si\n0.703162 0.526762 0.887714 Si\n0.097675 0.278428 0.513386 Si\n0.305916 0.123087 0.684672 Si\n0.696742 0.877454 0.313832 Si\n0.903223 0.722725 0.485455 Si\n0.296165 0.476843 0.114353 Si\n0.502879 0.322156 0.286154 Si\n0.102084 0.921143 0.086547 Si\n0.526803 0.650785 0.870201 O\n0.244716 0.674419 0.964410 O\n0.126353 0.247486 0.668155 O\n0.037507 0.290200 0.944470 O\n0.875397 0.063603 0.847583 O\n0.988679 0.611127 0.862032 O\n0.852153 0.280692 0.762908 O\n0.721915 0.844821 0.467872 O\n0.648768 0.891400 0.743813 O\n0.604618 0.993497 0.941014 O\n0.493712 0.681436 0.645028 O\n0.709741 0.523373 0.955106 O\n0.594468 0.205454 0.659705 O\n0.565280 0.308865 0.858501 O\n0.448018 0.877428 0.562686 O\n0.321314 0.444320 0.268688 O\n0.344347 0.921546 0.837041 O\n0.244832 0.494269 0.542264 O\n0.206890 0.603623 0.736294 O\n0.088677 0.275964 0.445584 O\n0.316881 0.117031 0.752146 O\n0.191377 0.805982 0.460036 O\n0.157201 0.908844 0.654722 O\n0.046345 0.477505 0.363733 O\n0.921346 0.044316 0.069221 O\n0.077041 0.954089 0.933356 O\n0.955482 0.521853 0.634636 O\n0.842983 0.093377 0.342954 O\n0.809089 0.195080 0.538657 O\n0.688156 0.875563 0.246070 O\n0.912610 0.724817 0.553184 O\n0.791100 0.405343 0.260749 O\n0.756883 0.506488 0.456584 O\n0.646066 0.077029 0.164263 O\n0.676795 0.553556 0.729492 O\n0.553116 0.122789 0.435856 O\n0.442341 0.693030 0.143378 O\n0.408448 0.794294 0.339217 O\n0.286605 0.474370 0.046605 O\n0.511675 0.324096 0.353918 O\n0.390714 0.004639 0.061373 O\n0.356405 0.106180 0.257096 O\n0.277949 0.155471 0.531073 O\n0.153022 0.722105 0.236376 O\n0.007930 0.393824 0.139821 O\n0.111080 0.923431 0.154387 O\n0.955810 0.705584 0.057473 O\n0.878122 0.755276 0.331406 O\n0.750756 0.322121 0.037212 O\n0.477374 0.354837 0.132118 O\n",
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"elements": [
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],
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"volume": 955.1071338477045,
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"formula_full": "Na1 Ca9 Ta1 Ti9 Si10 O50",
"formula_reduced": "NaCa9TaTi9(SiO5)10",
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"energy": -679.39068819,
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"spacegroup": 1
},
{
"id": "mp-1210576",
"created_at": "2022-09-04T14:47:21.373816Z",
"structure_string": "Nd12 Sc8 Fe12 O48\n1.0\n-6.442288 6.442288 6.442288\n6.442288 -6.442288 6.442288\n6.442288 6.442288 -6.442288\nNd Sc Fe O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Nd\n0.750000 0.625000 0.875000 Nd\n0.750000 0.125000 0.375000 Nd\n0.125000 0.250000 0.375000 Nd\n0.375000 0.750000 0.125000 Nd\n0.250000 0.875000 0.625000 Nd\n0.875000 0.750000 0.625000 Nd\n0.625000 0.250000 0.875000 Nd\n0.375000 0.125000 0.250000 Nd\n0.625000 0.875000 0.750000 Nd\n0.125000 0.375000 0.750000 Nd\n0.875000 0.625000 0.250000 Nd\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.250000 0.625000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.125000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.473004 0.376036 0.291976 O\n0.526996 0.623964 0.708024 O\n0.584060 0.181028 0.208024 O\n0.915940 0.123964 0.596967 O\n0.291976 0.473004 0.376036 O\n0.318972 0.915940 0.291976 O\n0.415940 0.818972 0.791976 O\n0.084060 0.876036 0.403033 O\n0.708024 0.526996 0.623964 O\n0.681028 0.084060 0.708024 O\n0.026996 0.318972 0.903033 O\n0.208024 0.584060 0.181028 O\n0.123964 0.026996 0.208024 O\n0.973004 0.681028 0.096967 O\n0.791976 0.415940 0.818972 O\n0.876036 0.973004 0.791976 O\n0.596967 0.915940 0.123964 O\n0.181028 0.473004 0.596967 O\n0.403033 0.084060 0.876036 O\n0.818972 0.526996 0.403033 O\n0.903033 0.026996 0.318972 O\n0.376036 0.584060 0.903033 O\n0.096967 0.973004 0.681028 O\n0.623964 0.415940 0.096967 O\n0.376036 0.291976 0.473004 O\n0.584060 0.903033 0.376036 O\n0.623964 0.708024 0.526996 O\n0.415940 0.096967 0.623964 O\n0.123964 0.596967 0.915940 O\n0.026996 0.208024 0.123964 O\n0.876036 0.403033 0.084060 O\n0.973004 0.791976 0.876036 O\n0.318972 0.903033 0.026996 O\n0.915940 0.291976 0.318972 O\n0.681028 0.096967 0.973004 O\n0.084060 0.708024 0.681028 O\n0.181028 0.208024 0.584060 O\n0.473004 0.596967 0.181028 O\n0.818972 0.791976 0.415940 O\n0.526996 0.403033 0.818972 O\n0.291976 0.318972 0.915940 O\n0.708024 0.681028 0.084060 O\n0.208024 0.123964 0.026996 O\n0.791976 0.876036 0.973004 O\n0.903033 0.376036 0.584060 O\n0.096967 0.623964 0.415940 O\n0.596967 0.181028 0.473004 O\n0.403033 0.818972 0.526996 O\n",
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{
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"structure_string": "B12 Pb24 O40 F4\n1.0\n6.863100 0.000000 0.000000\n0.000000 11.403449 0.000000\n0.000000 0.000000 17.279052\nB Pb O F\n12 24 40 4\ndirect\n0.806019 0.750000 0.725103 B\n0.193981 0.250000 0.274897 B\n0.806019 0.250000 0.774897 B\n0.193981 0.750000 0.225103 B\n0.226185 0.996490 0.493969 B\n0.773815 0.496490 0.506031 B\n0.226185 0.003510 0.006031 B\n0.773815 0.503510 0.993969 B\n0.773815 0.003510 0.506031 B\n0.226185 0.503510 0.493969 B\n0.773815 0.996490 0.993969 B\n0.226185 0.496490 0.006031 B\n0.032464 0.935370 0.655141 Pb\n0.967536 0.435370 0.344859 Pb\n0.032464 0.064630 0.844859 Pb\n0.967536 0.564630 0.155141 Pb\n0.967536 0.064630 0.344859 Pb\n0.032464 0.564630 0.655141 Pb\n0.967536 0.935370 0.155141 Pb\n0.032464 0.435370 0.844859 Pb\n0.430069 0.250000 0.469605 Pb\n0.569931 0.750000 0.530395 Pb\n0.430069 0.750000 0.030395 Pb\n0.569931 0.250000 0.969605 Pb\n0.915929 0.250000 0.564323 Pb\n0.084071 0.750000 0.435677 Pb\n0.915929 0.750000 0.935677 Pb\n0.084071 0.250000 0.064323 Pb\n0.504617 0.091928 0.666296 Pb\n0.495383 0.591928 0.333704 Pb\n0.504617 0.908072 0.833704 Pb\n0.495383 0.408072 0.166296 Pb\n0.495383 0.908072 0.333704 Pb\n0.504617 0.408072 0.666296 Pb\n0.495383 0.091928 0.166296 Pb\n0.504617 0.591928 0.833704 Pb\n0.581579 0.250000 0.591318 O\n0.418421 0.750000 0.408682 O\n0.581579 0.750000 0.908682 O\n0.418421 0.250000 0.091318 O\n0.900751 0.750000 0.650897 O\n0.099249 0.250000 0.349103 O\n0.900751 0.250000 0.849103 O\n0.099249 0.750000 0.150897 O\n0.772036 0.005812 0.587119 O\n0.227964 0.505812 0.412881 O\n0.772036 0.994188 0.912881 O\n0.227964 0.494188 0.087119 O\n0.227964 0.994188 0.412881 O\n0.772036 0.494188 0.587119 O\n0.227964 0.005812 0.087119 O\n0.772036 0.505812 0.912881 O\n0.177719 0.892001 0.532226 O\n0.822281 0.392001 0.467774 O\n0.177719 0.107999 0.967774 O\n0.822281 0.607999 0.032226 O\n0.822281 0.107999 0.467774 O\n0.177719 0.607999 0.532226 O\n0.822281 0.892001 0.032226 O\n0.177719 0.392001 0.967774 O\n0.269910 0.096444 0.535311 O\n0.730090 0.596444 0.464689 O\n0.269910 0.903556 0.964689 O\n0.730090 0.403556 0.035311 O\n0.730090 0.903556 0.464689 O\n0.269910 0.403556 0.535311 O\n0.730090 0.096444 0.035311 O\n0.269910 0.596444 0.964689 O\n0.773705 0.141728 0.742846 O\n0.226295 0.641728 0.257154 O\n0.773705 0.858272 0.757154 O\n0.226295 0.358272 0.242846 O\n0.226295 0.858272 0.257154 O\n0.773705 0.358272 0.742846 O\n0.226295 0.141728 0.242846 O\n0.773705 0.641728 0.757154 O\n0.337081 0.250000 0.733315 F\n0.662919 0.750000 0.266685 F\n0.337081 0.750000 0.766685 F\n0.662919 0.250000 0.233315 F\n",
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"formula_full": "B12 Pb24 O40 F4",
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{
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