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{
"id": "mp-776922",
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{
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{
"id": "mp-1080193",
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"structure_string": "Mo2 N4\n1.0\n4.348053 0.000000 0.000000\n0.000000 4.348053 0.000000\n0.000000 0.000000 2.767460\nMo N\n2 4\ndirect\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.888353 0.388353 0.500000 N\n0.111647 0.611647 0.500000 N\n0.388353 0.111647 0.500000 N\n0.611647 0.888353 0.500000 N\n",
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{
"id": "mp-979254",
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"structure_string": "Sn1 Ge3\n1.0\n-2.182002 2.182002 4.449662\n2.182002 -2.182002 4.449662\n2.182002 2.182002 -4.449662\nSn Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
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{
"id": "mp-1209264",
"created_at": "2022-09-04T14:40:29.815128Z",
"structure_string": "Sn68 Os16\n1.0\n7.083190 0.000000 0.000000\n0.000000 14.459872 0.000000\n0.000000 0.000000 19.485169\nSn Os\n68 16\ndirect\n0.559072 0.098667 0.003422 Sn\n0.440928 0.901333 0.996578 Sn\n0.440928 0.901333 0.503422 Sn\n0.440928 0.598667 0.496578 Sn\n0.559072 0.098667 0.496578 Sn\n0.559072 0.401333 0.503422 Sn\n0.559072 0.401333 0.996578 Sn\n0.440928 0.598667 0.003422 Sn\n0.136536 0.060671 0.073139 Sn\n0.863464 0.939329 0.926861 Sn\n0.863464 0.939329 0.573139 Sn\n0.863464 0.560671 0.426861 Sn\n0.136536 0.060671 0.426861 Sn\n0.136536 0.439329 0.573139 Sn\n0.136536 0.439329 0.926861 Sn\n0.863464 0.560671 0.073139 Sn\n0.208931 0.613209 0.172015 Sn\n0.791069 0.386791 0.827985 Sn\n0.791069 0.386791 0.672015 Sn\n0.791069 0.113209 0.327985 Sn\n0.208931 0.613209 0.327985 Sn\n0.208931 0.886791 0.672015 Sn\n0.208931 0.886791 0.827985 Sn\n0.791069 0.113209 0.172015 Sn\n0.048456 0.307231 0.250000 Sn\n0.951544 0.692769 0.750000 Sn\n0.951544 0.807231 0.250000 Sn\n0.048456 0.192769 0.750000 Sn\n0.372452 0.186356 0.171368 Sn\n0.627548 0.813644 0.828632 Sn\n0.627548 0.813644 0.671368 Sn\n0.627548 0.686356 0.328632 Sn\n0.372452 0.186356 0.328632 Sn\n0.372452 0.313644 0.671368 Sn\n0.372452 0.313644 0.828632 Sn\n0.627548 0.686356 0.171368 Sn\n0.258377 0.250000 0.000000 Sn\n0.741623 0.750000 0.000000 Sn\n0.741623 0.750000 0.500000 Sn\n0.258377 0.250000 0.500000 Sn\n0.224815 0.006821 0.250000 Sn\n0.775185 0.993179 0.750000 Sn\n0.775185 0.506821 0.250000 Sn\n0.224815 0.493179 0.750000 Sn\n0.683003 0.334123 0.150159 Sn\n0.316997 0.665877 0.849841 Sn\n0.316997 0.665877 0.650159 Sn\n0.316997 0.834123 0.349841 Sn\n0.683003 0.334123 0.349841 Sn\n0.683003 0.165877 0.650159 Sn\n0.683003 0.165877 0.849841 Sn\n0.316997 0.834123 0.150159 Sn\n0.831140 0.250000 0.000000 Sn\n0.168860 0.750000 0.000000 Sn\n0.168860 0.750000 0.500000 Sn\n0.831140 0.250000 0.500000 Sn\n0.371047 0.436838 0.250000 Sn\n0.628953 0.563162 0.750000 Sn\n0.628953 0.936838 0.250000 Sn\n0.371047 0.063162 0.750000 Sn\n0.168393 0.417447 0.090140 Sn\n0.831607 0.582553 0.909860 Sn\n0.831607 0.582553 0.590140 Sn\n0.831607 0.917447 0.409860 Sn\n0.168393 0.417447 0.409860 Sn\n0.168393 0.082553 0.590140 Sn\n0.168393 0.082553 0.909860 Sn\n0.831607 0.917447 0.090140 Sn\n0.487348 0.003215 0.124474 Os\n0.512652 0.996785 0.875526 Os\n0.512652 0.996785 0.624474 Os\n0.512652 0.503215 0.375526 Os\n0.487348 0.003215 0.375526 Os\n0.487348 0.496785 0.624474 Os\n0.487348 0.496785 0.875526 Os\n0.512652 0.503215 0.124474 Os\n0.027890 0.244043 0.119401 Os\n0.972110 0.755957 0.880599 Os\n0.972110 0.755957 0.619401 Os\n0.972110 0.744043 0.380599 Os\n0.027890 0.244043 0.380599 Os\n0.027890 0.255957 0.619401 Os\n0.027890 0.255957 0.880599 Os\n0.972110 0.744043 0.119401 Os\n",
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{
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"structure_string": "V3 Pt1\n1.0\n3.834831 0.000000 0.000000\n0.000000 3.834831 0.000000\n0.000000 0.000000 3.834831\nV Pt\n3 1\ndirect\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1023488",
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"structure_string": "Mg15 Sb1\n1.0\n3.184095 -5.515014 0.000000\n3.184095 5.515014 0.000000\n0.000000 0.000000 10.479899\nMg Sb\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.999216 0.499608 0.500000 Mg\n0.000452 0.500226 0.000000 Mg\n0.500392 0.499608 0.500000 Mg\n0.499774 0.500226 0.000000 Mg\n0.500392 0.000784 0.500000 Mg\n0.499774 0.999548 0.000000 Mg\n0.167113 0.334226 0.249753 Mg\n0.167113 0.334226 0.750247 Mg\n0.167113 0.832887 0.249753 Mg\n0.167113 0.832887 0.750247 Mg\n0.665774 0.832887 0.249753 Mg\n0.665774 0.832887 0.750247 Mg\n0.666667 0.333333 0.249917 Mg\n0.666667 0.333333 0.750083 Mg\n0.000000 0.000000 0.500000 Sb\n",
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{
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{
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"structure_string": "Li2 Tb6\n1.0\n3.512661 -6.084108 0.000000\n3.512661 6.084108 0.000000\n0.000000 0.000000 5.548001\nLi Tb\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.831022 0.168978 0.750000 Tb\n0.337956 0.168978 0.750000 Tb\n0.831022 0.662044 0.750000 Tb\n0.168978 0.831022 0.250000 Tb\n0.662044 0.831022 0.250000 Tb\n0.168978 0.337956 0.250000 Tb\n",
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{
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{
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"structure_string": "Li6 Fe2\n1.0\n2.787187 -4.827550 0.000000\n2.787187 4.827550 0.000000\n0.000000 0.000000 4.559902\nLi Fe\n6 2\ndirect\n0.172909 0.345819 0.250000 Li\n0.654181 0.827091 0.250000 Li\n0.172909 0.827091 0.250000 Li\n0.827091 0.654181 0.750000 Li\n0.345819 0.172909 0.750000 Li\n0.827091 0.172909 0.750000 Li\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n",
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"updated_at": "2021-11-28T01:35:05.212000Z",
"spacegroup": 194
},
{
"id": "mp-1245228",
"created_at": "2022-09-04T14:40:40.292942Z",
"structure_string": "B50 N50\n1.0\n10.941777 0.341542 -0.155371\n0.345483 10.690910 0.004323\n-0.159221 0.001234 10.430721\nB N\n50 50\ndirect\n0.668370 0.870940 0.447051 B\n0.888548 0.607587 0.958085 B\n0.330241 0.535556 0.652092 B\n0.342345 0.488718 0.168648 B\n0.677069 0.728919 0.368954 B\n0.568609 0.353669 0.471240 B\n0.735283 0.175566 0.219449 B\n0.641269 0.248948 0.683834 B\n0.951393 0.384636 0.620693 B\n0.862148 0.942575 0.699165 B\n0.470064 0.184932 0.832261 B\n0.501181 0.874860 0.598402 B\n0.914918 0.767250 0.540490 B\n0.395957 0.280735 0.061711 B\n0.414257 0.309019 0.303973 B\n0.058247 0.575181 0.631943 B\n0.179340 0.390937 0.533707 B\n0.280969 0.865574 0.916068 B\n0.345168 0.701255 0.275832 B\n0.317196 0.489486 0.927466 B\n0.188664 0.672419 0.830184 B\n0.980477 0.080939 0.867939 B\n0.331409 0.509734 0.412279 B\n0.144833 0.286371 0.418238 B\n0.350526 0.770383 0.723860 B\n0.274491 0.682783 0.050005 B\n0.739177 0.414706 0.189406 B\n0.046464 0.229493 0.048240 B\n0.364752 0.065624 0.992919 B\n0.980231 0.739565 0.770247 B\n0.818008 0.811264 0.416819 B\n0.930781 0.774306 0.029019 B\n0.408122 0.908262 0.371711 B\n0.806433 0.649356 0.195541 B\n0.910788 0.540444 0.488451 B\n0.707107 0.967290 0.339518 B\n0.096936 0.318037 0.267779 B\n0.458556 0.383835 0.781279 B\n0.724024 0.416412 0.509862 B\n0.532714 0.087380 0.613617 B\n0.400867 0.097339 0.226796 B\n0.019549 0.909840 0.203162 B\n0.889775 0.405608 0.826673 B\n0.475489 0.131114 0.457850 B\n0.717672 0.996755 0.645972 B\n0.377376 0.715639 0.507941 B\n0.327481 0.892376 0.144036 B\n0.409892 0.978748 0.781078 B\n0.098203 0.054665 0.366306 B\n0.656929 0.568535 0.338639 B\n0.426847 0.836672 0.489449 N\n0.184140 0.187557 0.712422 N\n0.292213 0.464441 0.539721 N\n0.608246 0.839828 0.013089 N\n0.426181 0.046390 0.357592 N\n0.626051 0.463867 0.416607 N\n0.354456 0.432671 0.296928 N\n0.087184 0.648312 0.739467 N\n0.274151 0.817730 0.042906 N\n0.855638 0.432688 0.508694 N\n0.250789 0.786584 0.808541 N\n0.362637 0.662723 0.636891 N\n0.338293 0.979364 0.893077 N\n0.659556 0.915152 0.970070 N\n0.076237 0.438578 0.607280 N\n0.651749 0.340726 0.586012 N\n0.035412 0.153007 0.954211 N\n0.065152 0.948421 0.316045 N\n0.483753 0.265371 0.419989 N\n0.903163 0.330804 0.724795 N\n0.132386 0.158715 0.419834 N\n0.546109 0.289799 0.784332 N\n0.213920 0.102807 0.656337 N\n0.356279 0.021398 0.123077 N\n0.937378 0.723819 0.897747 N\n0.462692 0.088798 0.738535 N\n0.866222 0.668075 0.083375 N\n0.919791 0.815513 0.667143 N\n0.409473 0.229543 0.193015 N\n0.870564 0.487197 0.918554 N\n0.320451 0.623089 0.164944 N\n0.360308 0.416881 0.045150 N\n0.064456 0.304214 0.149145 N\n0.240008 0.602212 0.941227 N\n0.412868 0.187181 0.957513 N\n0.359357 0.835140 0.265556 N\n0.928040 0.012721 0.784160 N\n0.730404 0.539555 0.222798 N\n0.980556 0.872953 0.091830 N\n0.793872 0.737728 0.303220 N\n0.613142 0.605040 0.824456 N\n0.620952 0.918619 0.578638 N\n0.663988 0.119272 0.658470 N\n0.438555 0.863453 0.717739 N\n0.974330 0.637989 0.529011 N\n0.731091 0.061388 0.263264 N\n0.736816 0.293814 0.180233 N\n0.649083 0.647105 0.736753 N\n0.349788 0.640821 0.399045 N\n0.357950 0.464475 0.788001 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 1.690816352039801,
"density_atomic": 0.08205703247933686,
"volume": 1218.6645919127216,
"volume_molar": 7.338969711726367,
"formula_full": "B50 N50",
"formula_reduced": "BN",
"formula_anonymous": "AB",
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"energy_per_atom": -8.3031453901,
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"energy_uncorrected": -812.26453901,
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"updated_at": "2021-11-28T01:35:08.083000Z",
"spacegroup": 1
}
]
}