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{
"id": "mp-1009504",
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{
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"formula_full": "Li1 Mg14 Cu1",
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{
"id": "mp-1073015",
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"structure_string": "Mg8 Si12\n1.0\n3.955224 0.000000 0.000000\n-0.767223 5.825375 0.000000\n-1.248521 -1.554438 16.304427\nMg Si\n8 12\ndirect\n0.416303 0.959414 0.770411 Mg\n0.552460 0.005603 0.220125 Mg\n0.969086 0.972579 0.943956 Mg\n0.415311 0.693352 0.056651 Mg\n0.525030 0.496043 0.278934 Mg\n0.622748 0.497526 0.728683 Mg\n0.650559 0.813843 0.445311 Mg\n0.115232 0.528576 0.550315 Mg\n0.813280 0.468151 0.950090 Si\n0.525250 0.206898 0.053965 Si\n0.349475 0.623352 0.875366 Si\n0.057418 0.279989 0.143408 Si\n0.103040 0.808215 0.327626 Si\n0.049918 0.196025 0.663545 Si\n0.568830 0.304569 0.440598 Si\n0.513397 0.158467 0.573863 Si\n0.036500 0.209810 0.355580 Si\n0.730253 0.824023 0.621981 Si\n0.006137 0.268705 0.824343 Si\n0.979640 0.684838 0.175288 Si\n",
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"elements": [
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"density": 2.3492220634740892,
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"volume": 375.66480806184086,
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"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -74.45311550999999,
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"updated_at": "2021-11-28T01:38:30.441000Z",
"spacegroup": 1
},
{
"id": "mp-8896",
"created_at": "2022-09-04T14:48:09.387837Z",
"structure_string": "Sr2 B4 Rh5\n1.0\n0.000000 5.071398 5.666987\n2.795154 0.000000 5.666987\n2.795154 5.071398 0.000000\nSr B Rh\n2 4 5\ndirect\n0.855602 0.855602 0.144398 Sr\n0.144398 0.144398 0.855602 Sr\n0.793150 0.463029 0.536971 B\n0.206850 0.536971 0.463029 B\n0.536971 0.206850 0.793150 B\n0.463029 0.793150 0.206850 B\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "B-Rh-Sr",
"density": 7.576074524849927,
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"volume": 160.662916926781,
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"formula_full": "Sr2 B4 Rh5",
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"energy": -73.01925068,
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"updated_at": "2021-11-28T01:38:29.776000Z",
"spacegroup": 69
},
{
"id": "mp-1228257",
"created_at": "2022-09-04T14:48:09.391895Z",
"structure_string": "Ba2 Y1 Cu3 Pb1 O7\n1.0\n1.941964 14.404194 0.000000\n-1.941964 14.404194 0.000000\n0.000000 0.479290 3.875644\nBa Y Cu Pb O\n2 1 3 1 7\ndirect\n0.429575 0.429575 0.569881 Ba\n0.689178 0.689178 0.318818 Ba\n0.558883 0.558883 0.440765 Y\n0.847529 0.847529 0.181762 Cu\n0.001215 0.001215 0.998014 Cu\n0.116425 0.116425 0.884509 Cu\n0.286527 0.286527 0.715130 Pb\n0.007812 0.007812 0.492025 O\n0.507972 0.507972 0.990554 O\n0.109487 0.109487 0.390505 O\n0.609265 0.609265 0.891493 O\n0.209426 0.209426 0.803378 O\n0.910575 0.910575 0.073418 O\n0.783862 0.783862 0.332039 O\n",
"nsites": 14,
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"elements": [
"Ba",
"Y",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ba-Cu-O-Pb-Y",
"density": 6.688906378936952,
"density_atomic": 0.06456899481886194,
"volume": 216.82233151181578,
"volume_molar": 9.326675716253844,
"formula_full": "Ba2 Y1 Cu3 Pb1 O7",
"formula_reduced": "Ba2YCu3PbO7",
"formula_anonymous": "ABC2D3E7",
"energy": -90.84608066,
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"updated_at": "2021-11-28T01:38:27.048000Z",
"spacegroup": 8
},
{
"id": "mp-1096438",
"created_at": "2022-09-04T14:48:09.393038Z",
"structure_string": "Mg2 Cu1 Pd1\n1.0\n-4.977301 5.501246 7.778046\n4.977301 -5.501246 7.778046\n4.977301 5.501246 -7.778046\nMg Cu Pd\n2 1 1\ndirect\n0.000000 0.253653 0.253653 Mg\n0.000000 0.746347 0.746347 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
],
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"density": 0.42605542713855094,
"density_atomic": 0.004695420823287006,
"volume": 851.893823906463,
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"formula_full": "Mg2 Cu1 Pd1",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-1194041",
"created_at": "2022-09-04T14:48:09.393623Z",
"structure_string": "Dy6 Cu23\n1.0\n0.000000 6.069099 6.069099\n6.069099 0.000000 6.069099\n6.069099 6.069099 0.000000\nDy Cu\n6 23\ndirect\n0.713779 0.713779 0.286221 Dy\n0.286221 0.713779 0.286221 Dy\n0.713779 0.286221 0.286221 Dy\n0.286221 0.286221 0.713779 Dy\n0.713779 0.286221 0.713779 Dy\n0.286221 0.713779 0.713779 Dy\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.878326 0.878326 0.365021 Cu\n0.878326 0.365021 0.878326 Cu\n0.365021 0.878326 0.878326 Cu\n0.878326 0.878326 0.878326 Cu\n0.121674 0.121674 0.634979 Cu\n0.121674 0.634979 0.121674 Cu\n0.634979 0.121674 0.121674 Cu\n0.121674 0.121674 0.121674 Cu\n0.672830 0.672830 0.981510 Cu\n0.672830 0.981510 0.672830 Cu\n0.981510 0.672830 0.672830 Cu\n0.672830 0.672830 0.672830 Cu\n0.327170 0.327170 0.018490 Cu\n0.327170 0.018490 0.327170 Cu\n0.018490 0.327170 0.327170 Cu\n0.327170 0.327170 0.327170 Cu\n",
"nsites": 29,
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],
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"spacegroup": 225
},
{
"id": "mp-1201071",
"created_at": "2022-09-04T14:48:09.412534Z",
"structure_string": "Mg4 H56 Se4 O44\n1.0\n0.000000 0.000000 -6.882699\n0.000000 -12.267555 0.000000\n-12.352986 0.000000 0.000000\nMg H Se O\n4 56 4 44\ndirect\n0.959316 0.894841 0.584373 Mg\n0.459316 0.105159 0.915627 Mg\n0.040684 0.605159 0.084373 Mg\n0.540684 0.394841 0.415627 Mg\n0.900836 0.778528 0.766172 H\n0.400836 0.221472 0.733828 H\n0.099164 0.721472 0.266172 H\n0.599164 0.278528 0.233828 H\n0.128777 0.806305 0.765530 H\n0.628777 0.193695 0.734470 H\n0.871223 0.693695 0.265530 H\n0.371223 0.306305 0.234470 H\n0.698814 0.727774 0.578927 H\n0.198814 0.272226 0.921073 H\n0.301186 0.772226 0.078927 H\n0.801186 0.227774 0.421073 H\n0.750286 0.749036 0.456754 H\n0.250286 0.250964 0.043246 H\n0.249714 0.750964 0.956754 H\n0.749714 0.249036 0.543246 H\n0.304198 0.776596 0.576992 H\n0.804198 0.223404 0.923008 H\n0.695802 0.723404 0.076992 H\n0.195802 0.276596 0.423008 H\n0.248059 0.817399 0.457889 H\n0.748059 0.182601 0.042111 H\n0.751941 0.682601 0.957889 H\n0.251941 0.317399 0.542111 H\n0.801340 0.950067 0.388424 H\n0.301340 0.049933 0.111576 H\n0.198660 0.549933 0.888424 H\n0.698660 0.450067 0.611576 H\n0.979939 0.028857 0.406514 H\n0.479939 0.971143 0.093486 H\n0.020061 0.471143 0.906514 H\n0.520061 0.528857 0.593486 H\n0.024866 0.106370 0.636865 H\n0.524866 0.893630 0.863135 H\n0.975134 0.393630 0.136865 H\n0.475134 0.606370 0.363135 H\n0.223027 0.058661 0.585975 H\n0.723027 0.941339 0.914025 H\n0.776973 0.441339 0.085975 H\n0.276973 0.558661 0.414025 H\n0.670289 0.969384 0.719915 H\n0.170289 0.030616 0.780085 H\n0.329711 0.530616 0.219915 H\n0.829711 0.469384 0.280085 H\n0.605082 0.000512 0.599197 H\n0.105082 0.999488 0.900803 H\n0.394918 0.499488 0.099197 H\n0.894918 0.500512 0.400803 H\n0.454017 0.019978 0.439832 H\n0.954017 0.980022 0.060168 H\n0.545983 0.480022 0.939832 H\n0.045983 0.519978 0.560168 H\n0.500668 0.136149 0.485679 H\n0.000668 0.863851 0.014321 H\n0.499332 0.363851 0.985679 H\n0.999332 0.636149 0.514321 H\n0.996220 0.323225 0.719063 Se\n0.496220 0.676775 0.780937 Se\n0.003780 0.176775 0.219063 Se\n0.503780 0.823225 0.280937 Se\n0.921751 0.442968 0.670701 O\n0.421751 0.557033 0.829299 O\n0.078249 0.057032 0.170701 O\n0.578249 0.942967 0.329299 O\n0.986244 0.322101 0.855339 O\n0.486245 0.677899 0.644661 O\n0.013756 0.177899 0.355339 O\n0.513756 0.822101 0.144661 O\n0.222349 0.297713 0.677018 O\n0.722348 0.702287 0.822982 O\n0.777652 0.202287 0.177018 O\n0.277651 0.797713 0.322982 O\n0.852069 0.222379 0.669993 O\n0.352069 0.777621 0.830007 O\n0.147931 0.277621 0.169993 O\n0.647931 0.722379 0.330007 O\n0.001266 0.827669 0.734938 O\n0.501266 0.172331 0.765062 O\n0.998734 0.672331 0.234938 O\n0.498734 0.327669 0.265062 O\n0.806563 0.752577 0.531095 O\n0.306563 0.247423 0.968905 O\n0.193437 0.747423 0.031095 O\n0.693437 0.252577 0.468905 O\n0.221477 0.827655 0.536661 O\n0.721477 0.172345 0.963339 O\n0.778523 0.672345 0.036661 O\n0.278523 0.327655 0.463339 O\n0.921048 0.960631 0.432544 O\n0.421048 0.039369 0.067456 O\n0.078952 0.539369 0.932544 O\n0.578952 0.460631 0.567456 O\n0.107243 0.040371 0.630850 O\n0.607243 0.959629 0.869150 O\n0.892757 0.459629 0.130850 O\n0.392757 0.540371 0.369150 O\n0.704029 0.961600 0.643041 O\n0.204029 0.038400 0.856959 O\n0.295971 0.538400 0.143041 O\n0.795971 0.461601 0.356959 O\n0.438917 0.066000 0.505110 O\n0.938917 0.934000 0.994890 O\n0.561083 0.434000 0.005110 O\n0.061083 0.566000 0.494890 O\n",
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"volume": 1043.0106429483242,
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"formula_full": "Mg4 H56 Se4 O44",
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"spacegroup": 19
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{
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