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{
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{
"id": "mp-774642",
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"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n8.488747 0.000000 0.000000\n-2.112107 8.281869 0.000000\n-3.061335 -3.998659 8.910674\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.247497 0.242004 0.240885 Na\n0.492193 0.006113 0.254542 Na\n0.981605 0.506574 0.248217 Na\n0.515547 0.010057 0.755344 Na\n0.994978 0.491117 0.750633 Na\n0.240682 0.245289 0.753203 Na\n0.760284 0.764028 0.754141 Na\n0.469948 0.701190 0.930346 Na\n0.935843 0.181466 0.351390 Mn\n0.451164 0.690949 0.349911 Mn\n0.557144 0.307499 0.649421 Mn\n0.059679 0.808354 0.644876 Mn\n0.191443 0.944220 0.421066 P\n0.688512 0.433636 0.420497 P\n0.312622 0.564901 0.576571 P\n0.809416 0.057287 0.579954 P\n0.767789 0.020952 0.070278 C\n0.277170 0.530573 0.074270 C\n0.721590 0.472834 0.924416 C\n0.224317 0.971999 0.924722 C\n0.295923 0.040515 0.065168 O\n0.799577 0.548623 0.061913 O\n0.422356 0.675269 0.145871 O\n0.917502 0.161696 0.146193 O\n0.698724 0.963532 0.150774 O\n0.221728 0.473984 0.162641 O\n0.271542 0.841139 0.326171 O\n0.087479 0.032160 0.334923 O\n0.774287 0.327123 0.331346 O\n0.573603 0.503047 0.324994 O\n0.167363 0.420343 0.425968 O\n0.559848 0.300923 0.457629 O\n0.067235 0.811951 0.459481 O\n0.660468 0.916944 0.428729 O\n0.339009 0.090345 0.574992 O\n0.447671 0.696639 0.543865 O\n0.943156 0.190341 0.546133 O\n0.834077 0.582262 0.571706 O\n0.236738 0.674225 0.675270 O\n0.418177 0.490602 0.677095 O\n0.736553 0.167170 0.678116 O\n0.917445 0.974909 0.669481 O\n0.769679 0.523997 0.827553 O\n0.282710 0.030129 0.837693 O\n0.572683 0.328490 0.852566 O\n0.077954 0.825566 0.848379 O\n0.698020 0.946932 0.927013 O\n0.207235 0.460367 0.932093 O\n",
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"formula_full": "Na8 Mn4 P4 C4 O28",
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"spacegroup": 1
},
{
"id": "mp-1103724",
"created_at": "2022-09-04T14:48:22.084968Z",
"structure_string": "Bi4 Pt6 Se4\n1.0\n-4.336070 4.336070 4.336070\n4.336070 -4.336070 4.336070\n4.336070 4.336070 -4.336070\nBi Pt Se\n4 6 4\ndirect\n0.032862 0.500000 0.000000 Bi\n0.000000 0.032862 0.500000 Bi\n0.500000 0.000000 0.032862 Bi\n0.467138 0.467138 0.467138 Bi\n0.543731 0.750000 0.293731 Pt\n0.250000 0.206269 0.956269 Pt\n0.293731 0.543731 0.750000 Pt\n0.956269 0.250000 0.206269 Pt\n0.750000 0.293731 0.543731 Pt\n0.206269 0.956269 0.250000 Pt\n0.565062 0.500000 0.000000 Se\n0.000000 0.565062 0.500000 Se\n0.500000 0.000000 0.565062 Se\n0.934938 0.934938 0.934938 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 11.825299284871578,
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"volume": 326.09853323159825,
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"formula_full": "Bi4 Pt6 Se4",
"formula_reduced": "Bi2Pt3Se2",
"formula_anonymous": "A2B2C3",
"energy": -72.17985999000001,
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"spacegroup": 199
},
{
"id": "mp-11249",
"created_at": "2022-09-04T14:48:22.087549Z",
"structure_string": "Lu1 Au1\n1.0\n3.533740 0.000000 0.000000\n0.000000 3.533740 0.000000\n0.000000 0.000000 3.533740\nLu Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
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"elements": [
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},
{
"id": "mp-1202101",
"created_at": "2022-09-04T14:48:22.087596Z",
"structure_string": "Ce8 Re13 B12\n1.0\n5.752699 -5.328159 0.000000\n5.752699 5.328159 0.000000\n0.817750 0.000000 7.798340\nCe Re B\n8 13 12\ndirect\n0.644728 0.644728 0.644728 Ce\n0.355272 0.355272 0.355272 Ce\n0.183951 0.183951 0.685409 Ce\n0.685409 0.183951 0.183951 Ce\n0.183951 0.685409 0.183951 Ce\n0.816049 0.816049 0.314591 Ce\n0.314591 0.816049 0.816049 Ce\n0.816049 0.314591 0.816049 Ce\n0.000000 0.000000 0.000000 Re\n0.594689 0.066924 0.594689 Re\n0.594689 0.594689 0.066924 Re\n0.066924 0.594689 0.594689 Re\n0.405311 0.933076 0.405311 Re\n0.405311 0.405311 0.933076 Re\n0.933076 0.405311 0.405311 Re\n0.922585 0.922585 0.669567 Re\n0.669567 0.922585 0.922585 Re\n0.922585 0.669567 0.922585 Re\n0.077415 0.077415 0.330433 Re\n0.330433 0.077415 0.077415 Re\n0.077415 0.330433 0.077415 Re\n0.152813 0.847187 0.500000 B\n0.500000 0.152813 0.847187 B\n0.847187 0.500000 0.152813 B\n0.500000 0.847187 0.152813 B\n0.152813 0.500000 0.847187 B\n0.847187 0.152813 0.500000 B\n0.671497 0.500000 0.328503 B\n0.328503 0.671497 0.500000 B\n0.500000 0.328503 0.671497 B\n0.328503 0.500000 0.671497 B\n0.671497 0.328503 0.500000 B\n0.500000 0.671497 0.328503 B\n",
"nsites": 33,
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"elements": [
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"Re",
"B"
],
"chemical_system": "B-Ce-Re",
"density": 12.752461343924656,
"density_atomic": 0.06902921758534428,
"volume": 478.0584389385618,
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"formula_full": "Ce8 Re13 B12",
"formula_reduced": "Ce8Re13B12",
"formula_anonymous": "A8B12C13",
"energy": -302.45877607,
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"spacegroup": 166
},
{
"id": "mp-1187617",
"created_at": "2022-09-04T14:48:22.088680Z",
"structure_string": "Yb1 Nd1 Mg2\n1.0\n0.000000 3.914651 3.914651\n3.914651 0.000000 3.914651\n3.914651 3.914651 0.000000\nYb Nd Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"Nd",
"Mg"
],
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"density": 5.063990315603467,
"density_atomic": 0.033338867751554764,
"volume": 119.98007940187048,
"volume_molar": 18.063423163851013,
"formula_full": "Yb1 Nd1 Mg2",
"formula_reduced": "YbNdMg2",
"formula_anonymous": "ABC2",
"energy": -9.84124265,
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"energy_above_hull": null,
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},
{
"id": "mp-21305",
"created_at": "2022-09-04T14:48:22.094641Z",
"structure_string": "Gd1 Ni5\n1.0\n2.440482 -4.227039 0.000000\n2.440482 4.227039 0.000000\n0.000000 0.000000 3.946136\nGd Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.19261620213246,
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"volume": 81.41677733778705,
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"formula_full": "Gd1 Ni5",
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"formula_anonymous": "AB5",
"energy": -44.83774157,
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"spacegroup": 191
},
{
"id": "mp-759095",
"created_at": "2022-09-04T14:48:22.097193Z",
"structure_string": "Li1 Sn2 P4 H3 O16\n1.0\n4.963162 0.000000 0.000000\n-1.827709 -7.348131 0.000000\n-0.176904 0.040871 -8.177470\nLi Sn P H O\n1 2 4 3 16\ndirect\n0.421161 0.865439 0.114927 Li\n0.499863 0.001845 0.502342 Sn\n0.987784 0.491272 0.995839 Sn\n0.122090 0.256841 0.655973 P\n0.360875 0.231459 0.147966 P\n0.630247 0.768503 0.850207 P\n0.877132 0.737577 0.338633 P\n0.002217 0.001757 0.004609 H\n0.441385 0.506647 0.630144 H\n0.537148 0.503149 0.405046 H\n0.113926 0.832749 0.452968 O\n0.987158 0.699809 0.170674 O\n0.155801 0.355459 0.171531 O\n0.272192 0.442868 0.570073 O\n0.369827 0.669552 0.948095 O\n0.550888 0.813080 0.673735 O\n0.225291 0.051136 0.057983 O\n0.332044 0.136292 0.675255 O\n0.653833 0.852628 0.319025 O\n0.756446 0.936792 0.954219 O\n0.453784 0.182366 0.320092 O\n0.605021 0.337825 0.048270 O\n0.739729 0.550762 0.419747 O\n0.819494 0.633844 0.825653 O\n0.030655 0.300505 0.824847 O\n0.884237 0.171272 0.537596 O\n",
"nsites": 26,
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],
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"formula_full": "Li1 Sn2 P4 H3 O16",
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{
"id": "mp-998543",
"created_at": "2022-09-04T14:48:22.162457Z",
"structure_string": "Ca2 Tc2 O6\n1.0\n4.745100 -2.779760 0.000000\n4.745100 2.779760 0.000000\n3.116670 0.000000 4.530939\nCa Tc O\n2 2 6\ndirect\n0.735018 0.735018 0.735018 Ca\n0.235018 0.235018 0.235018 Ca\n0.995018 0.995018 0.995018 Tc\n0.495018 0.495018 0.495018 Tc\n0.327683 0.750061 0.163727 O\n0.750061 0.163727 0.327683 O\n0.163727 0.327683 0.750061 O\n0.250061 0.827683 0.663727 O\n0.663727 0.250061 0.827683 O\n0.827683 0.663727 0.250061 O\n",
"nsites": 10,
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"volume": 119.52833820373253,
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"formula_full": "Ca2 Tc2 O6",
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{
"id": "mp-1019579",
"created_at": "2022-09-04T14:48:22.100475Z",
"structure_string": "Ca8 Mg24 Si8 N32\n1.0\n-5.746007 5.746007 6.746677\n5.746007 -5.746007 6.746677\n5.746007 5.746007 -6.746677\nCa Mg Si N\n8 24 8 32\ndirect\n0.195072 0.231518 0.492214 Ca\n0.739304 0.702858 0.507786 Ca\n0.981518 0.989304 0.536446 Ca\n0.452858 0.445072 0.463554 Ca\n0.554928 0.018482 0.007786 Ca\n0.010696 0.547142 0.992214 Ca\n0.768482 0.260696 0.963554 Ca\n0.297142 0.804928 0.036446 Ca\n0.167160 0.307061 0.867564 Mg\n0.439496 0.299596 0.132436 Mg\n0.057061 0.689496 0.639901 Mg\n0.049596 0.417160 0.360099 Mg\n0.582840 0.942939 0.632436 Mg\n0.310504 0.950404 0.367564 Mg\n0.692939 0.560504 0.860099 Mg\n0.700404 0.832840 0.139901 Mg\n0.452313 0.274326 0.856003 Mg\n0.418323 0.596310 0.143997 Mg\n0.024326 0.668323 0.322013 Mg\n0.346310 0.702313 0.677987 Mg\n0.297687 0.975674 0.643997 Mg\n0.331677 0.653690 0.356003 Mg\n0.725674 0.581677 0.177987 Mg\n0.403690 0.547687 0.822013 Mg\n0.907209 0.092130 0.126510 Mg\n0.965620 0.780699 0.873490 Mg\n0.842130 0.215620 0.684920 Mg\n0.530699 0.157209 0.315080 Mg\n0.842791 0.157870 0.373490 Mg\n0.784380 0.469301 0.626510 Mg\n0.907870 0.034380 0.815080 Mg\n0.219301 0.092791 0.184920 Mg\n0.000934 0.860133 0.219061 Si\n0.641072 0.781873 0.780939 Si\n0.610133 0.891072 0.359199 Si\n0.531873 0.250934 0.640801 Si\n0.749066 0.389867 0.280939 Si\n0.108928 0.468127 0.719061 Si\n0.139867 0.358928 0.140801 Si\n0.218127 0.999066 0.859199 Si\n0.247017 0.138335 0.807516 N\n0.330819 0.439502 0.192484 N\n0.888335 0.580819 0.391318 N\n0.189502 0.497017 0.608682 N\n0.502983 0.111665 0.692484 N\n0.419181 0.810498 0.307516 N\n0.861665 0.669181 0.108682 N\n0.560498 0.752983 0.891318 N\n0.926781 0.997027 0.267886 N\n0.729140 0.658894 0.732114 N\n0.747027 0.979140 0.570246 N\n0.408894 0.176781 0.429754 N\n0.823219 0.252973 0.232114 N\n0.020860 0.591106 0.767886 N\n0.002973 0.270860 0.929754 N\n0.341106 0.073219 0.070246 N\n0.135485 0.896604 0.413534 N\n0.483070 0.721951 0.586466 N\n0.646604 0.733070 0.261120 N\n0.471951 0.385485 0.738880 N\n0.614515 0.353396 0.086466 N\n0.266930 0.528049 0.913534 N\n0.103396 0.516930 0.238880 N\n0.278049 0.864515 0.761120 N\n0.002605 0.269702 0.623838 N\n0.645865 0.378767 0.376162 N\n0.019702 0.895865 0.767097 N\n0.128767 0.252605 0.232903 N\n0.747395 0.980298 0.876162 N\n0.104135 0.871233 0.123838 N\n0.730298 0.354135 0.732903 N\n0.621233 0.997395 0.267097 N\n",
"nsites": 72,
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],
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"volume": 891.0092473893886,
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"formula_full": "Ca8 Mg24 Si8 N32",
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"energy": -448.55805221,
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"spacegroup": 88
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{
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"created_at": "2022-09-04T14:48:22.101469Z",
"structure_string": "Sr2 Zn1 Mo1 O6\n1.0\n0.000000 4.023242 4.023242\n4.023242 0.000000 4.023242\n4.023242 4.023242 0.000000\nSr Zn Mo 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 Zn\n0.000000 0.000000 0.000000 Mo\n0.758982 0.241018 0.758982 O\n0.241018 0.241018 0.758982 O\n0.758982 0.758982 0.241018 O\n0.758982 0.241018 0.241018 O\n0.241018 0.758982 0.241018 O\n0.241018 0.758982 0.758982 O\n",
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"elements": [
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],
"chemical_system": "Mo-O-Sr-Zn",
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"density_atomic": 0.07677883802231925,
"volume": 130.24422168375415,
"volume_molar": 7.843490361562117,
"formula_full": "Sr2 Zn1 Mo1 O6",
"formula_reduced": "Sr2ZnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -70.65349886,
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"updated_at": "2021-11-28T01:39:44.219000Z",
"spacegroup": 225
},
{
"id": "mp-770536",
"created_at": "2022-09-04T14:48:22.101384Z",
"structure_string": "Li8 V4 H8 O4 F20\n1.0\n4.783876 3.168747 0.073620\n-5.543132 3.170095 7.764343\n4.024623 -3.167372 7.909400\nLi V H O F\n8 4 8 4 20\ndirect\n0.280135 0.869096 0.128741 Li\n0.280154 0.369096 0.628678 Li\n0.259369 0.608739 0.889018 Li\n0.259728 0.108780 0.388779 Li\n0.740255 0.391211 0.111265 Li\n0.740475 0.891170 0.611095 Li\n0.719873 0.130951 0.871308 Li\n0.719881 0.630889 0.371281 Li\n0.771201 0.260609 0.489342 V\n0.228745 0.239357 0.010666 V\n0.771127 0.760733 0.989280 V\n0.228838 0.739369 0.510648 V\n0.140956 0.525793 0.314763 H\n0.140915 0.025897 0.814519 H\n0.788750 0.599719 0.740742 H\n0.788898 0.099739 0.240783 H\n0.211084 0.400149 0.259236 H\n0.211271 0.900136 0.759343 H\n0.859400 0.474122 0.685402 H\n0.859201 0.974153 0.185193 H\n0.086266 0.418167 0.331799 O\n0.086430 0.918235 0.831742 O\n0.913920 0.581731 0.668449 O\n0.913901 0.081752 0.168315 O\n0.474636 0.612754 0.137438 F\n0.474997 0.112536 0.637389 F\n0.524777 0.387430 0.862446 F\n0.524966 0.887474 0.362214 F\n0.595963 0.909221 0.962212 F\n0.595860 0.409024 0.462158 F\n0.053058 0.387596 0.983812 F\n0.053121 0.887603 0.483857 F\n0.946748 0.612396 0.016210 F\n0.946889 0.112365 0.516284 F\n0.404146 0.090983 0.037874 F\n0.404197 0.590919 0.537751 F\n0.657009 0.707975 0.818159 F\n0.657023 0.207716 0.318294 F\n0.110462 0.184548 0.841602 F\n0.109993 0.684491 0.341675 F\n0.889678 0.815426 0.158456 F\n0.889445 0.315414 0.658423 F\n0.343076 0.292324 0.181657 F\n0.343181 0.792214 0.681700 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-H-Li-O-V",
"density": 2.4820155741060987,
"density_atomic": 0.09245728100457343,
"volume": 475.8954570362449,
"volume_molar": 6.513430521174544,
"formula_full": "Li8 V4 H8 O4 F20",
"formula_reduced": "Li2VH2OF5",
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"energy_per_atom": -5.738449541136363,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -233.70377981,
"band_gap": 2.5167,
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"is_magnetic": true,
"total_magnetization": 4.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.274000Z",
"spacegroup": 15
},
{
"id": "mp-14244",
"created_at": "2022-09-04T14:48:22.108939Z",
"structure_string": "Y6 Si6 Pd4\n1.0\n2.134098 -5.240249 0.000000\n2.134098 5.240249 0.000000\n0.000000 0.000000 14.153455\nY Si Pd\n6 6 4\ndirect\n0.412976 0.587024 0.389000 Y\n0.587024 0.412976 0.611000 Y\n0.865561 0.134439 0.750000 Y\n0.134439 0.865561 0.250000 Y\n0.412976 0.587024 0.111000 Y\n0.587024 0.412976 0.889000 Y\n0.838560 0.161440 0.250000 Si\n0.161440 0.838560 0.750000 Si\n0.894289 0.105711 0.539019 Si\n0.105711 0.894289 0.460981 Si\n0.105711 0.894289 0.039019 Si\n0.894289 0.105711 0.960981 Si\n0.295253 0.704747 0.594540 Pd\n0.704747 0.295253 0.405460 Pd\n0.704747 0.295253 0.094540 Pd\n0.295253 0.704747 0.905460 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"Pd"
],
"chemical_system": "Pd-Si-Y",
"density": 5.915020315299918,
"density_atomic": 0.0505430255940668,
"volume": 316.5619749103074,
"volume_molar": 11.914879826084123,
"formula_full": "Y6 Si6 Pd4",
"formula_reduced": "Y3Si3Pd2",
"formula_anonymous": "A2B3C3",
"energy": -107.51743538,
"energy_per_atom": -6.71983971125,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0034332,
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"updated_at": "2021-11-28T01:39:02.049000Z",
"spacegroup": 63
}
]
}